 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.03  14:49:41
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=  24 cores,    4 groups


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


 INCAR:
   ALGO = All
   PREC = Normal
   LREAL = Auto
   EDIFF = 1e-06
   ENCUT = 520
   LASPH = .TRUE
   NELM = 100
   ISIF = 2
   IBRION = 1
   EDIFFG = -0.01
   NSW = 50
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NUPDOWN = 7
   MAGMOM = 177*0 2 29*0 5
   LWAVE = .TRUE
   LCHARG = .True
   ISTART = 1
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   NELECT = 1125.0
   KPAR = 1
   NPAR = 4

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

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

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

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

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

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

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

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

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

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

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

 Optimization of the real space projectors (new method)

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

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

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

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

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

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

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

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

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

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


 POSCAR: K  Al Si O  Fe
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.431  0.357  0.358- 176 2.91  86 2.95 144 2.99  96 3.02  89 3.05 192 3.09 124 3.15 140 3.23
                           160 3.37 108 3.38  18 3.60  64 3.69  46 3.70  33 3.72  29 3.80  60 3.83
   2  0.431  0.353  0.865-  97 2.90  88 2.94 177 2.98 145 3.00 193 3.01  87 3.03 125 3.06 141 3.33
                           109 3.39 161 3.48  32 3.61  65 3.63  19 3.68  28 3.69  61 3.77  47 3.79
   3  0.442  0.844  0.362- 146 2.85 126 2.87  98 2.91  91 2.96  84 3.08 194 3.16 178 3.17 110 3.21
                           142 3.33 162 3.48  66 3.54  62 3.57  31 3.61  35 3.70  44 3.84  78 3.89
   4  0.431  0.852  0.863- 147 2.95  99 2.95 179 2.97  90 3.00  85 3.02 127 3.03 195 3.05 143 3.34
                           111 3.39 163 3.52  67 3.60  34 3.66  17 3.66  30 3.70  63 3.75  45 3.79
   5  0.930  0.351  0.362- 100 2.97  93 2.97 180 2.97 148 2.97  82 3.03 196 3.06 120 3.07 136 3.34
                           104 3.40 164 3.44  68 3.62  37 3.65  22 3.67  25 3.72  56 3.78  42 3.79
   6  0.930  0.352  0.861- 101 2.95 149 2.96 181 2.98  92 2.99  83 3.03 197 3.06 121 3.07 137 3.32
                           105 3.39 165 3.42  69 3.61  36 3.67  23 3.68  24 3.72  57 3.77  43 3.78
   7  0.922  0.847  0.365- 182 2.89 150 2.90 198 2.92  95 2.95 102 2.98  80 3.09 122 3.10 106 3.44
                           138 3.50 166 3.52  39 3.57  70 3.59  20 3.69  27 3.72  58 3.84  78 3.93
   8  0.927  0.851  0.858- 183 2.94 103 2.94 151 2.97  94 3.02  81 3.04 199 3.07 123 3.11 139 3.34
                           167 3.37 107 3.41  71 3.60  21 3.66  38 3.69  26 3.71  41 3.81  59 3.82
   9  0.067  0.151  0.136- 152 2.91  81 2.96 104 2.97 184 2.99 116 2.99  94 3.07 200 3.07 132 3.35
                           100 3.37 168 3.51  72 3.60  41 3.66  21 3.66  26 3.69  52 3.72  38 3.83
  10  0.068  0.148  0.642- 105 2.93 185 2.99 153 3.00  95 3.02 201 3.04  80 3.04 117 3.05 133 3.30
                           101 3.32 169 3.36  73 3.62  40 3.68  27 3.68  53 3.72  20 3.76  39 3.77
  11  0.066  0.638  0.133- 186 2.91  92 2.91  83 2.94 202 3.03 118 3.06 106 3.07 154 3.15 134 3.25
                           102 3.41 170 3.48  24 3.58  43 3.63  36 3.68  23 3.69  74 3.69  54 3.80
  12  0.070  0.648  0.639- 155 2.95 107 2.96 187 2.96  82 3.00  93 3.02 203 3.04 119 3.08 135 3.32
                           103 3.38 171 3.44  75 3.61  42 3.66  25 3.66  22 3.72  55 3.77  37 3.78
  13  0.573  0.150  0.138- 156 2.94  85 2.96 188 2.97 108 2.98 204 3.01  90 3.06 112 3.10  96 3.39
                           128 3.41 172 3.48  76 3.60  45 3.62  30 3.69  17 3.71  48 3.81  34 3.84
  14  0.575  0.149  0.646- 189 2.89 109 2.92 157 2.98  91 3.02  84 3.06 205 3.11 113 3.14 129 3.27
                           173 3.33  97 3.54  77 3.60  31 3.62  35 3.76  44 3.76 208 3.78  61 3.82
  15  0.570  0.647  0.137-  87 2.95 158 2.96 190 2.97 110 2.99  88 3.00 206 3.03 114 3.08 130 3.33
                            98 3.41 174 3.48  78 3.61  47 3.63  28 3.66  19 3.71  32 3.77  50 3.80
  16  0.570  0.649  0.639- 111 2.95 159 2.97  86 2.99 191 2.99  89 3.03 207 3.05 115 3.09 131 3.28
                            99 3.40 175 3.43  79 3.61  46 3.66  29 3.69  18 3.73  33 3.76  51 3.80
  17  0.392  0.086  0.897- 112 1.73 145 1.74 179 1.74  85 1.75  65 3.05  75 3.13  45 3.19  48 3.23
                             4 3.66  13 3.71   2 4.27
  18  0.391  0.588  0.397- 115 1.74 176 1.74 146 1.75  86 1.76  66 3.06  72 3.13  46 3.21  51 3.24
                             1 3.60  16 3.73   3 4.13
  19  0.391  0.589  0.897- 114 1.74 177 1.74 147 1.75  87 1.76  67 3.07  73 3.13  47 3.20  50 3.25
                             2 3.68  15 3.71   4 4.24
  20  0.891  0.087  0.397- 117 1.74 148 1.74 182 1.75  80 1.75  68 3.06  78 3.11  40 3.18  53 3.24
                             7 3.69  10 3.76   5 4.27
  21  0.891  0.088  0.897- 116 1.74 149 1.75 183 1.75  81 1.75  69 3.05  79 3.13  41 3.21  52 3.24
                             8 3.66   9 3.66   6 4.27
  22  0.891  0.587  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.06  76 3.13  42 3.20  55 3.24
                             5 3.67  12 3.72   7 4.18
  23  0.891  0.588  0.897- 118 1.74 181 1.74 151 1.75  83 1.75  71 3.05  77 3.13  43 3.21  54 3.24
                             6 3.68  11 3.69   8 4.28
  24  0.109  0.411  0.102- 121 1.74 152 1.74 186 1.75  92 1.76  72 3.05  66 3.13  36 3.21  57 3.24
                            11 3.58   6 3.72   9 4.19
  25  0.110  0.414  0.603- 120 1.74 187 1.75 153 1.75  93 1.76  73 3.06  67 3.13  37 3.20  56 3.24
                            12 3.66   5 3.72  10 4.31
  26  0.107  0.914  0.099- 123 1.72  94 1.74 184 1.74 154 1.77  74 3.11  64 3.12  38 3.20  59 3.23
                             9 3.69   8 3.71
  27  0.108  0.912  0.604- 155 1.74 185 1.74 122 1.74  95 1.75  75 3.04  65 3.14  39 3.20  58 3.24
                            10 3.68   7 3.72  12 4.25
  28  0.609  0.412  0.104- 125 1.74 190 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.24
                            15 3.66   2 3.69  13 4.22
  29  0.609  0.412  0.603- 191 1.74 157 1.75 124 1.75  89 1.75  77 3.05  71 3.13  33 3.21  60 3.24
                            16 3.69   1 3.80  14 4.31
  30  0.609  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.24
                            13 3.69   4 3.70  15 4.26
  31  0.609  0.913  0.603- 159 1.74 126 1.75 189 1.75  91 1.76  79 3.06  69 3.13  35 3.21  62 3.25
                             3 3.61  14 3.62  16 4.27
  32  0.383  0.401  0.085-  88 1.59 130 1.61 160 1.63 193 1.63  48 2.96  57 3.08  28 3.20   2 3.61
                            15 3.77
  33  0.384  0.402  0.585-  89 1.59 131 1.61 192 1.63 161 1.63  49 3.00  56 3.07  29 3.21   1 3.72
                            16 3.76
  34  0.382  0.900  0.086-  90 1.59 128 1.62 162 1.63 195 1.63  50 2.97  59 3.08  30 3.21   4 3.66
                            13 3.84
  35  0.382  0.902  0.583-  91 1.60 129 1.61 163 1.62 194 1.64  51 3.00  58 3.06  31 3.21   3 3.70
                            14 3.76
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.98  61 3.08  24 3.21   6 3.67
                            11 3.68
  37  0.884  0.401  0.586-  93 1.59 135 1.61 165 1.63 196 1.63  53 2.98  60 3.09  25 3.20   5 3.65
                            12 3.78
  38  0.882  0.900  0.085-  94 1.60 132 1.61 199 1.63 166 1.63  54 2.99  63 3.08  26 3.20   8 3.69
                             9 3.83
  39  0.883  0.900  0.587-  95 1.59 133 1.61 167 1.62 198 1.63  55 2.98  62 3.08  27 3.20   7 3.57
                            10 3.77
  40  0.117  0.104  0.418-  80 1.58 168 1.62 201 1.62 138 1.63  56 2.97  49 3.07  20 3.18  10 3.68
                             7 3.93
  41  0.117  0.100  0.913-  81 1.60 139 1.61 169 1.63 200 1.63  57 2.98  48 3.07  21 3.21   9 3.66
                             8 3.81
  42  0.117  0.599  0.415-  82 1.59 136 1.61 203 1.63 170 1.63  58 2.98  51 3.07  22 3.20  12 3.66
                             5 3.79
  43  0.117  0.599  0.914-  83 1.60 137 1.61 171 1.63 202 1.63  59 2.98  50 3.07  23 3.21  11 3.63
                             6 3.78
  44  0.624  0.099  0.416- 142 1.60  84 1.61 205 1.62 172 1.62  60 2.98  53 3.06  14 3.76   3 3.84

  45  0.617  0.100  0.915-  85 1.59 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.19  13 3.62
                             4 3.79
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.98  55 3.08  18 3.21  16 3.66
                             1 3.70
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.98  54 3.08  19 3.20  15 3.63
                             2 3.79
  48  0.328  0.200  0.075- 112 1.58  96 1.62 200 1.62 160 1.62  32 2.96  64 3.07  41 3.07  17 3.23
                            13 3.81   1 3.91   9 4.14
  49  0.325  0.202  0.584- 113 1.60  97 1.61 161 1.62 201 1.62  33 3.00  65 3.07  40 3.07   2 3.86
                            14 3.92  10 4.06
  50  0.327  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.97  43 3.07  66 3.10  19 3.25
                            15 3.80   3 3.91  11 4.11
  51  0.327  0.700  0.578- 115 1.59  99 1.63 203 1.63 163 1.63  35 3.00  42 3.07  67 3.10  18 3.24
                            16 3.80   4 3.93  12 4.10
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.98  45 3.08  68 3.10  21 3.24
                             9 3.72   5 3.91  13 4.06
  53  0.832  0.199  0.580- 117 1.58 205 1.62 101 1.62 165 1.63  37 2.98  44 3.06  69 3.10  20 3.24
                            10 3.72   6 3.88  14 4.13
  54  0.828  0.698  0.078- 118 1.59 206 1.63 102 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.80   7 3.95  15 4.09
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.86  16 4.11
  56  0.173  0.303  0.422- 120 1.58 104 1.62 192 1.63 168 1.63  40 2.97  33 3.07  72 3.09  25 3.24
                             5 3.78   9 3.94   1 4.14
  57  0.172  0.301  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.24
                             6 3.77  10 3.85   2 4.09
  58  0.171  0.801  0.423- 122 1.58 170 1.62 194 1.63 106 1.65  42 2.98  35 3.06  74 3.10  27 3.24
                             7 3.84  11 4.00   3 4.29
  59  0.172  0.801  0.921- 123 1.59 107 1.62 171 1.62 195 1.63  43 2.98  34 3.08  75 3.09  26 3.23
                             8 3.82  12 3.90   4 4.10
  60  0.672  0.301  0.423- 124 1.59 196 1.62 108 1.62 172 1.63  44 2.98  37 3.09  76 3.11  29 3.24
                             1 3.83  13 3.93   5 4.10
  61  0.672  0.302  0.922- 125 1.59 109 1.63 197 1.63 173 1.63  45 2.98  36 3.08  77 3.10  28 3.24
                             2 3.77  14 3.82   6 4.12
  62  0.673  0.801  0.422- 126 1.59 198 1.62 174 1.63 110 1.63  46 2.98  39 3.08  78 3.11  31 3.25
                             3 3.57  15 3.94   7 3.96
  63  0.671  0.801  0.921- 127 1.59 111 1.63 199 1.63 175 1.63  47 2.98  38 3.08  79 3.10  30 3.24
                             4 3.75  16 3.89   8 4.11
  64  0.320  0.084  0.193- 184 1.59 144 1.61 128 1.62  96 1.63  48 3.07  26 3.12   1 3.69  13 4.01
                             9 4.06
  65  0.322  0.084  0.700- 185 1.59 145 1.59 129 1.63  97 1.65  17 3.05  49 3.07  27 3.14   2 3.63
                            14 4.01  10 4.05
  66  0.322  0.583  0.199- 186 1.60 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.54
                            15 4.00  11 4.01
  67  0.323  0.585  0.699- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.07  51 3.10  25 3.13   4 3.60
                            16 3.97  12 4.04
  68  0.822  0.083  0.199- 188 1.60 148 1.60 132 1.63 100 1.64  20 3.06  52 3.10  30 3.13   5 3.62
                             9 3.99  13 4.02
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.61
                            10 3.94  14 3.97
  70  0.823  0.583  0.199- 190 1.59 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.59
                            11 3.96  15 4.04
  71  0.823  0.583  0.699- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.60
                            12 3.98  16 4.06
  72  0.178  0.417  0.300- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.05  56 3.09  18 3.13   9 3.60
                             5 4.00   1 4.00
  73  0.178  0.417  0.801- 177 1.60 153 1.60 137 1.63 105 1.65  25 3.06  57 3.10  19 3.13  10 3.62
                             6 3.99   2 4.05
  74  0.164  0.912  0.298- 154 1.57 138 1.59 106 1.61 178 1.71  58 3.10  26 3.11  11 3.69   7 3.97

  75  0.178  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.04  59 3.09  17 3.13  12 3.61
                             8 4.00   4 4.05
  76  0.677  0.416  0.302- 180 1.59 156 1.60 140 1.63 108 1.65  28 3.06  60 3.11  22 3.13  13 3.60
                             1 3.92   5 4.04
  77  0.677  0.417  0.801- 181 1.60 157 1.60 141 1.63 109 1.65  29 3.05  61 3.10  23 3.13  14 3.60
                             2 3.99   6 4.06
  78  0.680  0.914  0.300- 182 1.59 158 1.60 142 1.63 110 1.65  30 3.05  62 3.11  20 3.11  15 3.61
                             3 3.89   7 3.93
  79  0.678  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.64  31 3.06  63 3.10  21 3.13  16 3.61
                             4 3.99   8 4.01
  80  0.009  0.074  0.425-  40 1.58  20 1.75  10 3.04   7 3.09
  81  0.010  0.075  0.924-  41 1.60  21 1.75   9 2.96   8 3.04
  82  0.009  0.575  0.424-  42 1.59  22 1.75  12 3.00   5 3.03
  83  0.009  0.575  0.924-  43 1.60  23 1.75  11 2.94   6 3.03
  84  0.516  0.072  0.427-  44 1.61 208 1.82  14 3.06   3 3.08
  85  0.510  0.074  0.925-  45 1.59  17 1.75  13 2.96   4 3.02
  86  0.509  0.576  0.425-  46 1.60  18 1.76   1 2.95  16 2.99
  87  0.510  0.576  0.926-  47 1.60  19 1.76  15 2.95   2 3.03
  88  0.491  0.426  0.075-  32 1.59  28 1.76   2 2.94  15 3.00
  89  0.491  0.424  0.575-  33 1.59  29 1.75  16 3.03   1 3.05
  90  0.490  0.925  0.077-  34 1.59  30 1.76   4 3.00  13 3.06
  91  0.490  0.925  0.573-  35 1.60  31 1.76   3 2.96  14 3.02
  92  0.990  0.424  0.075-  36 1.60  24 1.76  11 2.91   6 2.99
  93  0.991  0.425  0.575-  37 1.59  25 1.76   5 2.97  12 3.02
  94  0.989  0.925  0.074-  38 1.60  26 1.74   8 3.02   9 3.07
  95  0.990  0.925  0.577-  39 1.59  27 1.75   7 2.95  10 3.02
  96  0.355  0.172  0.164-  48 1.62  64 1.63   1 3.02  13 3.39
  97  0.351  0.178  0.675-  49 1.61  65 1.65   2 2.90  14 3.54
  98  0.354  0.672  0.168-  50 1.62  66 1.64   3 2.91  15 3.41
  99  0.354  0.676  0.669-  51 1.63  67 1.65   4 2.95  16 3.40
 100  0.854  0.172  0.168-  52 1.63  68 1.64   5 2.97   9 3.37
 101  0.857  0.173  0.669-  53 1.62  69 1.65   6 2.95  10 3.32
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.98  11 3.41
 103  0.855  0.671  0.668-  55 1.62  71 1.64   8 2.94  12 3.38
 104  0.146  0.328  0.332-  56 1.62  72 1.64   9 2.97   5 3.40
 105  0.146  0.328  0.831-  57 1.62  73 1.65  10 2.93   6 3.39
 106  0.140  0.826  0.331-  74 1.61  58 1.65  11 3.07   7 3.44
 107  0.146  0.827  0.832-  59 1.62  75 1.64  12 2.96   8 3.41
 108  0.646  0.327  0.333-  60 1.62  76 1.65  13 2.98   1 3.38
 109  0.646  0.328  0.833-  61 1.63  77 1.65  14 2.92   2 3.39
 110  0.647  0.826  0.332-  62 1.63  78 1.65  15 2.99   3 3.21
 111  0.646  0.827  0.831-  63 1.63  79 1.64  16 2.95   4 3.39
 112  0.386  0.162  0.006-  48 1.58  17 1.73  13 3.10
 113  0.381  0.155  0.515-  49 1.60 208 1.81  14 3.14
 114  0.385  0.661  0.008-  50 1.59  19 1.74  15 3.08
 115  0.385  0.661  0.508-  51 1.59  18 1.74  16 3.09
 116  0.886  0.159  0.009-  52 1.59  21 1.74   9 2.99
 117  0.887  0.159  0.509-  53 1.58  20 1.74  10 3.05
 118  0.886  0.659  0.009-  54 1.59  23 1.74  11 3.06
 119  0.885  0.660  0.508-  55 1.59  22 1.74  12 3.08
 120  0.116  0.342  0.492-  56 1.58  25 1.74   5 3.07
 121  0.115  0.340  0.991-  57 1.59  24 1.74   6 3.07
 122  0.114  0.840  0.492-  58 1.58  27 1.74   7 3.10
 123  0.114  0.839  0.990-  59 1.59  26 1.72   8 3.11
 124  0.613  0.337  0.492-  60 1.59  29 1.75   1 3.15
 125  0.615  0.340  0.993-  61 1.59  28 1.74   2 3.06
 126  0.615  0.841  0.491-  62 1.59  31 1.75   3 2.87
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.03
 128  0.373  0.003  0.155-  34 1.62  64 1.62  13 3.41
 129  0.375  0.007  0.651-  35 1.61  65 1.63  14 3.27
 130  0.374  0.504  0.154-  32 1.61  66 1.63  15 3.33
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.28
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.35
 133  0.874  0.003  0.656-  39 1.61  69 1.63  10 3.30
 134  0.875  0.504  0.154-  36 1.61  70 1.63  11 3.25
 135  0.876  0.503  0.656-  37 1.61  71 1.63  12 3.32
 136  0.125  0.496  0.345-  42 1.61  72 1.63   5 3.34
 137  0.125  0.496  0.846-  43 1.61  73 1.63   6 3.32
 138  0.129  0.001  0.351-  74 1.59  40 1.63   7 3.50
 139  0.126  0.996  0.845-  41 1.61  75 1.63   8 3.34
 140  0.625  0.496  0.347-  46 1.61  76 1.63   1 3.23
 141  0.625  0.497  0.846-  47 1.61  77 1.63   2 3.33
 142  0.631  0.997  0.346-  44 1.60  78 1.63   3 3.33
 143  0.626  0.997  0.846-  45 1.61  79 1.63   4 3.34
 144  0.367  0.140  0.310-  64 1.61 208 1.81   1 2.99
 145  0.374  0.135  0.816-  65 1.59  17 1.74   2 3.00
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 2.85
 147  0.374  0.638  0.815-  67 1.60  19 1.75   4 2.95
 148  0.872  0.136  0.316-  68 1.60  20 1.74   5 2.97
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.96
 150  0.873  0.636  0.315-  70 1.60  22 1.75   7 2.90
 151  0.872  0.637  0.816-  71 1.60  23 1.75   8 2.97
 152  0.127  0.363  0.184-  72 1.60  24 1.74   9 2.91
 153  0.128  0.364  0.684-  73 1.60  25 1.75  10 3.00
 154  0.129  0.867  0.184-  74 1.57  26 1.77  11 3.15
 155  0.128  0.862  0.685-  75 1.60  27 1.74  12 2.95
 156  0.626  0.363  0.185-  76 1.60  28 1.75  13 2.94
 157  0.626  0.363  0.685-  77 1.60  29 1.75  14 2.98
 158  0.629  0.861  0.184-  78 1.60  30 1.75  15 2.96
 159  0.627  0.863  0.684-  79 1.60  31 1.74  16 2.97
 160  0.364  0.322  0.127-  48 1.62  32 1.63   1 3.37
 161  0.364  0.323  0.629-  49 1.62  33 1.63   2 3.48
 162  0.363  0.821  0.129-  34 1.63  50 1.63   3 3.48
 163  0.361  0.822  0.625-  35 1.62  51 1.63   4 3.52
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.44
 165  0.868  0.321  0.629-  53 1.63  37 1.63   6 3.42
 166  0.865  0.821  0.128-  38 1.63  54 1.63   7 3.52
 167  0.864  0.820  0.629-  39 1.62  55 1.63   8 3.37
 168  0.137  0.181  0.374-  40 1.62  56 1.63   9 3.51
 169  0.135  0.179  0.870-  41 1.63  57 1.63  10 3.36
 170  0.137  0.680  0.373-  58 1.62  42 1.63  11 3.48
 171  0.136  0.679  0.872-  59 1.62  43 1.63  12 3.44
 172  0.638  0.179  0.373-  44 1.62  60 1.63  13 3.48
 173  0.636  0.179  0.872-  45 1.63  61 1.63  14 3.33
 174  0.637  0.679  0.373-  62 1.63  46 1.63  15 3.48
 175  0.635  0.679  0.872-  47 1.63  63 1.63  16 3.43
 176  0.298  0.469  0.344-  72 1.60  18 1.74   1 2.91
 177  0.298  0.469  0.844-  73 1.60  19 1.74   2 2.98
 178  0.293  0.959  0.337-  74 1.71 208 2.07   3 3.17
 179  0.298  0.967  0.845-  75 1.60  17 1.74   4 2.97
 180  0.797  0.468  0.344-  76 1.59  22 1.74   5 2.97
 181  0.797  0.468  0.844-  77 1.60  23 1.74   6 2.98
 182  0.800  0.965  0.343-  78 1.59  20 1.75   7 2.89
 183  0.798  0.968  0.843-  79 1.60  21 1.75   8 2.94
 184  0.200  0.033  0.152-  64 1.59  26 1.74   9 2.99
 185  0.202  0.031  0.657-  65 1.59  27 1.74  10 2.99
 186  0.202  0.531  0.156-  66 1.60  24 1.75  11 2.91
 187  0.203  0.533  0.656-  67 1.60  25 1.75  12 2.96
 188  0.702  0.031  0.156-  68 1.60  30 1.74  13 2.97
 189  0.702  0.032  0.656-  69 1.60  31 1.75  14 2.89
 190  0.702  0.531  0.156-  70 1.59  28 1.74  15 2.97
 191  0.703  0.530  0.655-  71 1.60  29 1.74  16 2.99
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.09
 193  0.295  0.349  0.977-  57 1.63  32 1.63   2 3.01
 194  0.294  0.853  0.475-  58 1.63  35 1.64   3 3.16
 195  0.294  0.849  0.978-  59 1.63  34 1.63   4 3.05
 196  0.795  0.350  0.479-  60 1.62  37 1.63   5 3.06
 197  0.794  0.349  0.978-  61 1.63  36 1.63   6 3.06
 198  0.795  0.849  0.479-  62 1.62  39 1.63   7 2.92
 199  0.794  0.849  0.978-  38 1.63  63 1.63   8 3.07
 200  0.206  0.152  0.020-  48 1.62  41 1.63   9 3.07
 201  0.203  0.154  0.526-  49 1.62  40 1.62  10 3.04
 202  0.205  0.650  0.022-  50 1.63  43 1.63  11 3.03
 203  0.205  0.650  0.522-  51 1.63  42 1.63  12 3.04
 204  0.706  0.151  0.022-  52 1.63  45 1.63  13 3.01
 205  0.710  0.151  0.524-  44 1.62  53 1.62  14 3.11
 206  0.706  0.651  0.022-  54 1.63  47 1.63  15 3.03
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.05
 208  0.402  0.102  0.403- 144 1.81 113 1.81  84 1.82 178 2.07  14 3.78   3 3.99   1 4.22

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


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    3030.7490

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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430

  position of ions in fractional coordinates (direct lattice)
     0.430865452  0.357012463  0.358021537
     0.431158705  0.352955526  0.864554489
     0.442483451  0.843943574  0.361947178
     0.431057868  0.851516377  0.862704214
     0.929846290  0.351498567  0.361735784
     0.930483112  0.351548376  0.861192269
     0.922096616  0.847308757  0.364622216
     0.927393679  0.850646461  0.857895371
     0.067490362  0.150886100  0.136185180
     0.068472277  0.148166944  0.642127666
     0.066069998  0.638195686  0.133394984
     0.069730640  0.648355833  0.638774518
     0.572544251  0.149820563  0.137527851
     0.575189523  0.148751719  0.645880403
     0.569816109  0.646875888  0.136565200
     0.569835917  0.648525285  0.639288648
     0.392128146  0.086480432  0.896845348
     0.391029119  0.588499666  0.397300835
     0.391398224  0.588676581  0.897023239
     0.890993372  0.086619279  0.396669409
     0.891161455  0.087516605  0.897077983
     0.890771848  0.587285960  0.396875659
     0.890980177  0.587640758  0.897001744
     0.108743494  0.411231296  0.102385289
     0.109710294  0.413642347  0.603353245
     0.107005469  0.913708310  0.098964208
     0.108436006  0.911814602  0.604184988
     0.608621900  0.411942126  0.103568146
     0.608957126  0.411575042  0.603344039
     0.608555002  0.911633047  0.102968534
     0.608793742  0.912648039  0.602881870
     0.383057788  0.400904212  0.084649404
     0.383524186  0.402134415  0.585225170
     0.382399550  0.899562243  0.085649719
     0.382240775  0.902011111  0.583171374
     0.883045036  0.399651590  0.085352313
     0.884357253  0.400647009  0.586225613
     0.881865561  0.899964226  0.084935373
     0.883058598  0.899931606  0.586988847
     0.116865436  0.103606170  0.418242165
     0.116724473  0.099586454  0.913105906
     0.116558126  0.599069848  0.414650111
     0.116712018  0.599310504  0.914453199
     0.623737343  0.099426731  0.415562211
     0.617436388  0.099583724  0.914663070
     0.616910216  0.599654687  0.415483498
     0.616873380  0.600106947  0.914816092
     0.327980450  0.199567304  0.075231282
     0.324911517  0.202246939  0.584495900
     0.326967118  0.698218471  0.078019593
     0.327081136  0.699753295  0.577824408
     0.828036860  0.198126353  0.078455867
     0.831660452  0.199204901  0.579879490
     0.828040261  0.698196734  0.078251959
     0.827639354  0.697719464  0.578294011
     0.173049585  0.303027863  0.422205682
     0.172192673  0.301404029  0.921014282
     0.170864825  0.800957414  0.422855917
     0.172157175  0.800660617  0.921172658
     0.672455742  0.301143884  0.422768431
     0.672010668  0.301505604  0.922461142
     0.673155918  0.801213417  0.422423869
     0.671246540  0.801472200  0.921352472
     0.320066365  0.083526198  0.193052411
     0.322002262  0.084061011  0.700363090
     0.322006561  0.583167623  0.198817569
     0.323221652  0.585489669  0.699150936
     0.822079049  0.083103092  0.199423952
     0.822820734  0.083626488  0.700041729
     0.822682055  0.582984402  0.199094432
     0.822921218  0.582876825  0.699470839
     0.177578746  0.416649106  0.300443608
     0.177886491  0.416957180  0.800592393
     0.163764117  0.911529530  0.297849361
     0.177967092  0.916098229  0.801061633
     0.677048374  0.416261813  0.301557672
     0.677057037  0.416626060  0.801292677
     0.680094196  0.914393993  0.299584914
     0.677596376  0.916412702  0.800349241
     0.008868454  0.074285235  0.424686233
     0.009536596  0.075124685  0.923770435
     0.008917279  0.574613884  0.424101440
     0.009125995  0.574809182  0.924333763
     0.516176478  0.071739751  0.426671787
     0.510162618  0.073995158  0.924986810
     0.509190935  0.575761044  0.425230714
     0.509751588  0.576340790  0.925706382
     0.490859068  0.425596860  0.075281666
     0.490969541  0.424492708  0.575214948
     0.490415111  0.924759591  0.077122126
     0.489997256  0.924508456  0.573392879
     0.990485905  0.423931531  0.074923892
     0.991119197  0.425440598  0.574825507
     0.989200733  0.924797947  0.074323115
     0.990460642  0.924548623  0.576878758
     0.355056926  0.172011893  0.163834760
     0.350657142  0.177783746  0.674620673
     0.353652949  0.672339910  0.167938775
     0.354264639  0.675521306  0.668880524
     0.853808362  0.172210649  0.168448507
     0.856756094  0.172707910  0.669416474
     0.854024991  0.672370994  0.168306573
     0.854504533  0.671393493  0.667806850
     0.146231498  0.327635398  0.331617743
     0.146096166  0.327672427  0.831373558
     0.140383655  0.826060144  0.331257904
     0.145851778  0.826961229  0.831773013
     0.645812233  0.327422953  0.333130196
     0.645680011  0.327871078  0.832824882
     0.647196307  0.826474829  0.331846509
     0.645655497  0.827347952  0.831334538
     0.386393701  0.161610727  0.006489835
     0.381090634  0.155400587  0.514840716
     0.384638677  0.660575024  0.007996758
     0.384753945  0.660781692  0.508110052
     0.885726403  0.158742540  0.008827385
     0.887263208  0.158570293  0.508758665
     0.886207096  0.659241741  0.008998511
     0.884846598  0.659612314  0.507900201
     0.115861457  0.342014749  0.492174388
     0.114929131  0.340082703  0.991224607
     0.113766522  0.839978140  0.492471364
     0.113871558  0.839133784  0.990487395
     0.612753023  0.336721860  0.491607687
     0.614607271  0.339903389  0.992522628
     0.615035123  0.840985749  0.491485267
     0.613518151  0.840715616  0.990964511
     0.372660723  0.002500597  0.154724556
     0.375047028  0.006575293  0.651350706
     0.374282219  0.503789481  0.153504842
     0.375469128  0.506118885  0.652631741
     0.874258460  0.003277754  0.154430308
     0.874344852  0.002970032  0.655582091
     0.875346478  0.503518127  0.154104685
     0.875950674  0.503474435  0.655739860
     0.125263478  0.496359751  0.345263325
     0.125348279  0.496243526  0.845897545
     0.129266325  0.000713974  0.350858195
     0.125645162  0.996193351  0.845171636
     0.624639475  0.495904589  0.346742676
     0.624924167  0.496586446  0.846033325
     0.630916344  0.996642054  0.345667262
     0.626189269  0.996747839  0.845614634
     0.367432230  0.140037179  0.310346676
     0.373816221  0.135261996  0.815784214
     0.372904610  0.636859882  0.315114513
     0.373863666  0.637577218  0.815230512
     0.872022448  0.136013699  0.315649586
     0.872062676  0.137155563  0.816179384
     0.872843622  0.636372448  0.315343023
     0.872276769  0.636892772  0.815711063
     0.127372405  0.362731090  0.184240346
     0.127933956  0.364142678  0.684447454
     0.129017890  0.867349190  0.184342936
     0.127867021  0.862257562  0.684867480
     0.626389749  0.363047532  0.185366508
     0.626471145  0.362596738  0.684980036
     0.628513097  0.861381429  0.183622134
     0.626963230  0.863482624  0.684142637
     0.364103815  0.321532314  0.127467054
     0.363817558  0.323402566  0.629122325
     0.362503935  0.820569293  0.128815491
     0.360702960  0.821690970  0.624536408
     0.864463949  0.320275229  0.128249874
     0.867580825  0.321094462  0.629219084
     0.864930844  0.820508219  0.127950570
     0.863625277  0.819943658  0.628991967
     0.136781279  0.180642808  0.373631065
     0.135472296  0.179086093  0.870248167
     0.136644332  0.679596023  0.372719128
     0.136336936  0.678799011  0.871794566
     0.637538487  0.178803463  0.372513187
     0.635586132  0.179236227  0.871939133
     0.636529869  0.679234197  0.372908922
     0.635434880  0.679424132  0.871813921
     0.298002760  0.468787121  0.343592211
     0.298262594  0.469182960  0.844005479
     0.292799598  0.958509946  0.336534464
     0.298450995  0.967492866  0.844709087
     0.797393973  0.468010880  0.344141137
     0.797467694  0.468316695  0.843896875
     0.800499580  0.965410230  0.342728477
     0.798082958  0.967754251  0.843143440
     0.199983344  0.032575179  0.151612179
     0.201849528  0.030853346  0.656895925
     0.201608479  0.531207201  0.156112934
     0.202877917  0.533193503  0.656428230
     0.701675952  0.031217810  0.156414850
     0.702160482  0.032324592  0.656071794
     0.702358581  0.531063580  0.156332958
     0.702522309  0.530354364  0.655416262
     0.295461146  0.349935845  0.477507391
     0.294682661  0.349281952  0.977067327
     0.293565156  0.853232145  0.475205869
     0.294467004  0.849282924  0.978178651
     0.794561916  0.349725726  0.479496189
     0.794441158  0.348952205  0.978135831
     0.795282627  0.849251682  0.479016680
     0.793543649  0.849313215  0.977818977
     0.205667689  0.151505023  0.020420294
     0.203245906  0.154120660  0.526232206
     0.204538759  0.650212036  0.022331949
     0.204625493  0.649987964  0.522085001
     0.705766635  0.150703219  0.022172356
     0.709556888  0.151314800  0.523569930
     0.705793334  0.650875427  0.022021864
     0.705158216  0.650177858  0.522867040
     0.402232061  0.101634392  0.402729732

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

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



 KPOINTS: Num irrep kpoints: 1                    

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

 Generating k-lattice:

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

  Length of vectors
     0.075703607  0.075291458  0.072686430

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    680
   number of dos      NEDOS =    301   number of ions     NIONS =    208
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 680400
   max r-space proj   IRMAX =   4888   max aug-charges    IRDMAX=  18786
   dimension x,y,z NGX =    84 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  180 NGZF=  180
   support grid    NGXF=   168 NGYF=  180 NGZF=  180
   ions per type =              16  15  48 128   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.53,  9.68,  9.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.06, 19.35, 18.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  K  Al Si O  Fe                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  27.24 28.75 29.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    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    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  39.10 26.98 28.09 16.00 55.85
  Ionic Valenz
   ZVAL   =   7.00  3.00  4.00  6.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =    1125.0000    total number of electrons
   NUPDOWN=       7.0000    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 =  0.37E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          117
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


 k-points in units of 2pi/SCALE and weight: Num irrep kpoints: 1                    
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Num irrep kpoints: 1                    
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.43086545  0.35701246  0.35802154
   0.43115870  0.35295553  0.86455449
   0.44248345  0.84394357  0.36194718
   0.43105787  0.85151638  0.86270421
   0.92984629  0.35149857  0.36173578
   0.93048311  0.35154838  0.86119227
   0.92209662  0.84730876  0.36462222
   0.92739368  0.85064646  0.85789537
   0.06749036  0.15088610  0.13618518
   0.06847228  0.14816694  0.64212767
   0.06607000  0.63819569  0.13339498
   0.06973064  0.64835583  0.63877452
   0.57254425  0.14982056  0.13752785
   0.57518952  0.14875172  0.64588040
   0.56981611  0.64687589  0.13656520
   0.56983592  0.64852529  0.63928865
   0.39212815  0.08648043  0.89684535
   0.39102912  0.58849967  0.39730083
   0.39139822  0.58867658  0.89702324
   0.89099337  0.08661928  0.39666941
   0.89116145  0.08751660  0.89707798
   0.89077185  0.58728596  0.39687566
   0.89098018  0.58764076  0.89700174
   0.10874349  0.41123130  0.10238529
   0.10971029  0.41364235  0.60335324
   0.10700547  0.91370831  0.09896421
   0.10843601  0.91181460  0.60418499
   0.60862190  0.41194213  0.10356815
   0.60895713  0.41157504  0.60334404
   0.60855500  0.91163305  0.10296853
   0.60879374  0.91264804  0.60288187
   0.38305779  0.40090421  0.08464940
   0.38352419  0.40213441  0.58522517
   0.38239955  0.89956224  0.08564972
   0.38224078  0.90201111  0.58317137
   0.88304504  0.39965159  0.08535231
   0.88435725  0.40064701  0.58622561
   0.88186556  0.89996423  0.08493537
   0.88305860  0.89993161  0.58698885
   0.11686544  0.10360617  0.41824216
   0.11672447  0.09958645  0.91310591
   0.11655813  0.59906985  0.41465011
   0.11671202  0.59931050  0.91445320
   0.62373734  0.09942673  0.41556221
   0.61743639  0.09958372  0.91466307
   0.61691022  0.59965469  0.41548350
   0.61687338  0.60010695  0.91481609
   0.32798045  0.19956730  0.07523128
   0.32491152  0.20224694  0.58449590
   0.32696712  0.69821847  0.07801959
   0.32708114  0.69975329  0.57782441
   0.82803686  0.19812635  0.07845587
   0.83166045  0.19920490  0.57987949
   0.82804026  0.69819673  0.07825196
   0.82763935  0.69771946  0.57829401
   0.17304959  0.30302786  0.42220568
   0.17219267  0.30140403  0.92101428
   0.17086482  0.80095741  0.42285592
   0.17215717  0.80066062  0.92117266
   0.67245574  0.30114388  0.42276843
   0.67201067  0.30150560  0.92246114
   0.67315592  0.80121342  0.42242387
   0.67124654  0.80147220  0.92135247
   0.32006636  0.08352620  0.19305241
   0.32200226  0.08406101  0.70036309
   0.32200656  0.58316762  0.19881757
   0.32322165  0.58548967  0.69915094
   0.82207905  0.08310309  0.19942395
   0.82282073  0.08362649  0.70004173
   0.82268205  0.58298440  0.19909443
   0.82292122  0.58287682  0.69947084
   0.17757875  0.41664911  0.30044361
   0.17788649  0.41695718  0.80059239
   0.16376412  0.91152953  0.29784936
   0.17796709  0.91609823  0.80106163
   0.67704837  0.41626181  0.30155767
   0.67705704  0.41662606  0.80129268
   0.68009420  0.91439399  0.29958491
   0.67759638  0.91641270  0.80034924
   0.00886845  0.07428524  0.42468623
   0.00953660  0.07512468  0.92377044
   0.00891728  0.57461388  0.42410144
   0.00912600  0.57480918  0.92433376
   0.51617648  0.07173975  0.42667179
   0.51016262  0.07399516  0.92498681
   0.50919093  0.57576104  0.42523071
   0.50975159  0.57634079  0.92570638
   0.49085907  0.42559686  0.07528167
   0.49096954  0.42449271  0.57521495
   0.49041511  0.92475959  0.07712213
   0.48999726  0.92450846  0.57339288
   0.99048590  0.42393153  0.07492389
   0.99111920  0.42544060  0.57482551
   0.98920073  0.92479795  0.07432311
   0.99046064  0.92454862  0.57687876
   0.35505693  0.17201189  0.16383476
   0.35065714  0.17778375  0.67462067
   0.35365295  0.67233991  0.16793877
   0.35426464  0.67552131  0.66888052
   0.85380836  0.17221065  0.16844851
   0.85675609  0.17270791  0.66941647
   0.85402499  0.67237099  0.16830657
   0.85450453  0.67139349  0.66780685
   0.14623150  0.32763540  0.33161774
   0.14609617  0.32767243  0.83137356
   0.14038366  0.82606014  0.33125790
   0.14585178  0.82696123  0.83177301
   0.64581223  0.32742295  0.33313020
   0.64568001  0.32787108  0.83282488
   0.64719631  0.82647483  0.33184651
   0.64565550  0.82734795  0.83133454
   0.38639370  0.16161073  0.00648983
   0.38109063  0.15540059  0.51484072
   0.38463868  0.66057502  0.00799676
   0.38475394  0.66078169  0.50811005
   0.88572640  0.15874254  0.00882739
   0.88726321  0.15857029  0.50875866
   0.88620710  0.65924174  0.00899851
   0.88484660  0.65961231  0.50790020
   0.11586146  0.34201475  0.49217439
   0.11492913  0.34008270  0.99122461
   0.11376652  0.83997814  0.49247136
   0.11387156  0.83913378  0.99048739
   0.61275302  0.33672186  0.49160769
   0.61460727  0.33990339  0.99252263
   0.61503512  0.84098575  0.49148527
   0.61351815  0.84071562  0.99096451
   0.37266072  0.00250060  0.15472456
   0.37504703  0.00657529  0.65135071
   0.37428222  0.50378948  0.15350484
   0.37546913  0.50611888  0.65263174
   0.87425846  0.00327775  0.15443031
   0.87434485  0.00297003  0.65558209
   0.87534648  0.50351813  0.15410469
   0.87595067  0.50347444  0.65573986
   0.12526348  0.49635975  0.34526332
   0.12534828  0.49624353  0.84589754
   0.12926632  0.00071397  0.35085819
   0.12564516  0.99619335  0.84517164
   0.62463947  0.49590459  0.34674268
   0.62492417  0.49658645  0.84603332
   0.63091634  0.99664205  0.34566726
   0.62618927  0.99674784  0.84561463
   0.36743223  0.14003718  0.31034668
   0.37381622  0.13526200  0.81578421
   0.37290461  0.63685988  0.31511451
   0.37386367  0.63757722  0.81523051
   0.87202245  0.13601370  0.31564959
   0.87206268  0.13715556  0.81617938
   0.87284362  0.63637245  0.31534302
   0.87227677  0.63689277  0.81571106
   0.12737240  0.36273109  0.18424035
   0.12793396  0.36414268  0.68444745
   0.12901789  0.86734919  0.18434294
   0.12786702  0.86225756  0.68486748
   0.62638975  0.36304753  0.18536651
   0.62647115  0.36259674  0.68498004
   0.62851310  0.86138143  0.18362213
   0.62696323  0.86348262  0.68414264
   0.36410381  0.32153231  0.12746705
   0.36381756  0.32340257  0.62912232
   0.36250394  0.82056929  0.12881549
   0.36070296  0.82169097  0.62453641
   0.86446395  0.32027523  0.12824987
   0.86758082  0.32109446  0.62921908
   0.86493084  0.82050822  0.12795057
   0.86362528  0.81994366  0.62899197
   0.13678128  0.18064281  0.37363106
   0.13547230  0.17908609  0.87024817
   0.13664433  0.67959602  0.37271913
   0.13633694  0.67879901  0.87179457
   0.63753849  0.17880346  0.37251319
   0.63558613  0.17923623  0.87193913
   0.63652987  0.67923420  0.37290892
   0.63543488  0.67942413  0.87181392
   0.29800276  0.46878712  0.34359221
   0.29826259  0.46918296  0.84400548
   0.29279960  0.95850995  0.33653446
   0.29845100  0.96749287  0.84470909
   0.79739397  0.46801088  0.34414114
   0.79746769  0.46831669  0.84389687
   0.80049958  0.96541023  0.34272848
   0.79808296  0.96775425  0.84314344
   0.19998334  0.03257518  0.15161218
   0.20184953  0.03085335  0.65689593
   0.20160848  0.53120720  0.15611293
   0.20287792  0.53319350  0.65642823
   0.70167595  0.03121781  0.15641485
   0.70216048  0.03232459  0.65607179
   0.70235858  0.53106358  0.15633296
   0.70252231  0.53035436  0.65541626
   0.29546115  0.34993585  0.47750739
   0.29468266  0.34928195  0.97706733
   0.29356516  0.85323214  0.47520587
   0.29446700  0.84928292  0.97817865
   0.79456192  0.34972573  0.47949619
   0.79444116  0.34895221  0.97813583
   0.79528263  0.84925168  0.47901668
   0.79354365  0.84931322  0.97781898
   0.20566769  0.15150502  0.02042029
   0.20324591  0.15412066  0.52623221
   0.20453876  0.65021204  0.02233195
   0.20462549  0.64998796  0.52208500
   0.70576664  0.15070322  0.02217236
   0.70955689  0.15131480  0.52356993
   0.70579333  0.65087543  0.02202186
   0.70515822  0.65017786  0.52286704
   0.40223206  0.10163439  0.40272973

 position of ions in cartesian coordinates  (Angst):
   3.60565873  2.75395012  4.92556229
   1.61424667 -1.00577714 11.89430398
   2.00649749 10.04705256  4.97957019
  -0.17556607  6.50437255 11.86884840
  10.92113697  2.64391852  4.97666188
   8.94805200 -1.00238475 11.84804747
   9.01037245 10.07812010  5.01637262
   7.11826095  6.52640637 11.80268966
  -0.09516674  1.27437761  1.87359842
  -2.07896438 -2.46092241  8.83421663
  -1.86005703  8.62221034  1.83521168
  -3.84876321  5.08468140  8.78808494
   7.30267574  1.24855136  1.89207052
   5.32773825 -2.47953206  8.88584577
   5.47627115  8.72958165  1.87882663
   3.47541943  5.08347518  8.79515820
   1.87404063 -5.24843442 12.33855277
   2.03238907  5.94790168  5.46595612
   0.05386873  2.30156789 12.34100016
  11.16729724 -1.59404092  5.45726914
   9.18051382 -5.23455265 12.34175329
   9.35996983  5.93275636  5.46010667
   7.37685122  2.28614963 12.34070443
  -0.29433148  5.43588134  1.40858877
  -2.27708531  1.81404620  8.30076876
  -2.11600073 13.01638673  1.36152249
  -4.09333453  9.29876852  8.31221166
   7.02192344  5.43793251  1.42486220
   5.04465380  1.78302827  8.30064212
   5.22357410 12.95594216  1.41661291
   3.23936756  9.32081596  8.29428372
   3.83211784  5.41010573  1.16458332
   1.84784243  1.77337847  8.05136768
   2.02247545 12.90090154  1.17834539
   0.03677272  9.30480006  8.02311211
  11.15894398  5.38613793  1.17425376
   9.18672509  1.74370773  8.06513150
   9.34133051 12.91216217  1.16851761
   7.36638443  9.24565611  8.07563185
  -0.32092741 -1.49614172  5.75406120
  -2.27252243 -5.17010024 12.56226108
  -2.09569719  5.98015568  5.70464272
  -4.07792031  2.33419118 12.58079677
   7.13073045 -1.53941696  5.71719113
   5.05702838 -5.18151177 12.58368411
   5.22933823  5.98286423  5.71610822
   3.24542599  2.34351708 12.58578934
   3.78774133  2.45146325  1.03501138
   1.71196662 -1.22691588  8.04133457
   1.96582514  9.92909984  1.07337220
  -0.02165025  6.30258255  7.94955002
  11.10625105  2.40625026  1.07937435
   9.16541163 -1.23894845  7.97782328
   9.30599446  9.92707623  1.07656903
   7.31728057  6.26857168  7.95601069
  -0.23178922  1.47353227  5.80859018
  -2.21815893 -2.19320596 12.67106235
  -2.05978288  8.95593054  5.81753594
  -4.01749219  5.31273796 12.67324125
   7.08935384  1.44109449  5.81633233
   5.09835753 -2.20224365 12.69096786
   5.29986669  8.96293476  5.81159195
   3.29082081  5.32362836 12.67571507
   3.62213672 -0.15373033  2.65596222
   1.63516551 -3.85009248  9.63540366
   1.82811036  7.31705925  2.73527768
  -0.14816675  3.69851957  9.61872717
  10.95315142 -0.20661765  2.74362013
   8.97528812 -3.85427962  9.63098245
   9.16285890  7.31228257  2.73908669
   7.18086390  3.65689544  9.62312832
  -0.09141930  4.07111639  4.13342091
  -2.07300322  0.42364132 11.01433098
  -2.06593852 11.53135764  4.09772996
  -3.87145316  7.92557800 11.02078664
   7.22307495  4.05715789  4.14874790
   5.23854919  0.41354892 11.02396529
   5.48139266 11.56175622  4.12160723
   3.45010140  7.93550850 11.01098575
  -1.82311525 -1.98408251  5.84271693
  -3.79710791 -5.61579388 12.70898076
  -3.62212491  5.54340818  5.83467151
  -5.60508500  1.89362735 12.71673087
   5.61053052 -2.03685642  5.87003364
   3.53659547 -5.64166009 12.72571530
   3.69856178  5.55241150  5.85020775
   1.71840730  1.90663454 12.73561498
   5.35971177  5.84980177  1.03570455
   3.38117943  2.18266529  7.91364979
   3.54805657 13.34205175  1.06102510
   1.57324739  9.71448567  7.88858226
  12.68695376  5.82737343  1.03078239
  10.70679462  2.19976202  7.90829195
  10.86652682 13.36306699  1.02251707
   8.89134797  9.68963560  7.93654002
   3.93202631  1.39013842  2.25399377
   1.81957886 -2.25285297  9.28124653
   2.09312565  8.88338172  2.31045569
   0.10249870  5.27332126  9.20227514
  11.21999834  1.35943724  2.31746845
   9.27315922 -2.29117479  9.20964859
   9.42229568  8.88116345  2.31551575
   7.45043278  5.21909318  9.18750382
  -0.35379533  2.50502180  4.56230613
  -2.33933473 -1.14365936 11.43780981
  -2.23323006 10.00224172  4.55735555
  -4.14280115  6.36100859 11.44330541
   6.96011583  2.49078338  4.58311403
   4.97338394 -1.15126995 11.45777672
   5.18804070 10.00417913  4.56545343
   3.17996162  6.37002534 11.43727298
   5.05305859  2.38267995  0.08928537
   2.98019748 -1.42269868  7.08303762
   3.22423395  9.87438166  0.11001721
   1.24033623  6.22564096  6.99043899
  12.36962654  2.32248339  0.12144475
  10.40864229 -1.33062582  6.99936243
  10.57332964  9.84701884  0.12379905
   8.57202935  6.20958987  6.98755192
  -1.48773935  1.54884639  6.77120049
  -3.47506277 -2.12429060 13.63699678
  -3.31313688  9.03433300  6.77528621
  -5.28507543  5.38510283 13.62685441
   5.81332398  1.47339763  6.76340398
   3.84100714 -2.13646507 13.65485460
   4.03102440  9.05668450  6.76171975
   2.02744712  5.40540422 13.63341845
   4.83662157 -1.09220484  2.12865809
   2.88590404 -4.65732044  8.96110469
   3.05971384  6.45436069  2.11187760
   1.08778556  2.84474132  8.97872883
  12.18368912 -1.07837046  2.12460989
  10.19709950 -4.74242891  9.01931893
  10.39919360  6.44590037  2.12013007
   8.41732067  2.78228229  9.02148947
  -1.32284402  4.94241464  4.75003830
  -3.30809256  1.28501491 11.63762684
   0.49877465 -2.55124556  4.82701099
  -5.10154355  8.80783980 11.62764000
   5.98907318  4.92476828  4.77039080
   4.00921101  1.28917977 11.63949487
   4.28178272 12.46198867  4.75559557
   2.22796372  8.81294261 11.63373464
   3.64702154 -0.16048738  4.26966460
   1.75177673 -3.92301581 11.22333588
   1.91885414  7.27520082  4.33525920
  -0.05453162  3.63411905 11.21571820
  11.03300732 -0.25970873  4.34262059
   9.04298889 -3.89742863 11.22877252
   9.24410037  7.26620290  4.33840298
   7.24806846  3.62031833 11.22232950
  -0.17158783  4.10889614  2.53472824
  -2.15365936  0.47758826  9.41644070
  -1.96538299 11.69586610  2.53613965
  -3.95037952  7.96445429  9.42221930
   7.13369752  4.10543105  2.55022167
   5.15365502  0.45045370  9.42376781
   5.37686751 11.61139484  2.52622305
   3.36013490  7.98816785  9.41224710
   3.67037275  3.90396934  1.75365683
   1.66848091  0.26898363  8.65529271
   1.84418827 11.39792122  1.77220826
  -0.15364674  7.79501243  8.59220093
  11.00236082  3.87935092  1.76442666
   9.05683516  0.23357115  8.65662390
   9.20868763 11.40331856  1.76030892
   7.20306816  7.73620419  8.65349928
  -0.12956157 -0.01202377  5.14031390
  -2.11409855 -3.66175033 11.97263604
  -1.92504061  7.49717395  5.12776772
  -3.90739659  3.84091981 11.99391097
   7.21788445 -0.03151838  5.12493444
   5.20560845 -3.67184035 11.99589989
   5.39912345  7.49034745  5.13037886
   3.40235050  3.85017815 11.99417726
   1.31382833  4.54001974  4.72704758
  -0.66982329  0.89193309 11.61159632
  -0.49823698 11.95530112  4.62994902
  -2.46463051  8.37966086 11.62127637
   8.63081754  4.52433947  4.73459955
   6.64737309  0.87970048 11.61010217
   6.89042767 12.01382868  4.71516457
   4.86054088  8.39502362 11.59973662
   2.21082946 -0.61725995  2.08583885
   0.23900919 -4.33275353  9.03739430
   0.42084100  6.84758442  2.14775901
  -1.55335892  3.22412826  9.03095989
   9.54674632 -0.67273942  2.15191269
   7.56682768 -4.30461320  9.02605613
   7.75676555  6.84381823  2.15078603
   5.78096437  3.18882681  9.01703750
   1.17318119  1.77505143  6.56941596
  -0.81851486 -1.88258852 13.44222480
  -0.65819646  9.35970099  6.53775225
  -2.62695066  5.62758991 13.45751408
   8.47816169  1.75736968  6.59677730
   6.50018502 -1.89534903 13.45692498
   6.69146879  9.27202181  6.59018035
   4.68613108  5.63067175 13.45256579
   2.38642827  2.12900414  0.28093682
   0.33406825 -1.52512551  7.23975863
   0.56609665  9.61388182  0.30723685
  -1.41523798  5.96129478  7.18270251
   9.70910329  2.10415414  0.30504120
   7.77249081 -1.54787592  7.20313176
   7.90860927  9.62612120  0.30297077
   5.91407009  5.95843965  7.19346159
   3.92852709 -1.41251805  5.54064540



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


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

 maximum and minimum number of plane-waves per node :      3405     3396

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


 real space projection operators:
  total allocation   :      20741.84 KBytes
  max/ min on nodes  :       1240.78        469.51


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

 real space projection operators:
  total allocation   :      11339.27 KBytes
  max/ min on nodes  :        733.55        156.30

 Maximum index for augmentation-charges in exchange          250
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   126454. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25725. kBytes
   fftplans  :       3797. kBytes
   grid      :       9406. kBytes
   one-center:        279. kBytes
   HF        :        259. kBytes
   wavefun   :      56988. kBytes

     INWAV:  cpu time      6.9227: real time     14.6453
 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          448
 Maximum index for augmentation-charges          797 (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      0.0144: real time      0.0145


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




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


    POTLOK:  cpu time      0.1992: real time      0.2002
    SETDIJ:  cpu time      2.6963: real time      2.7070
    TRIAL :  cpu time    275.7701: real time    276.9496
    CORREC:  cpu time    277.7955: real time    279.1902
    CHARGE:  cpu time      0.1730: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    556.6385: real time    559.2531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2090100E+04  (-0.1710971E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159715 magnetization       3.7736766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.83008072
  -Hartree energ DENC   =    -27070.14402059
  -exchange      EXHF   =      4802.81171571
  -V(xc)+E(xc)   XCENC  =      1968.66634147
  PAW double counting   =    318999.45845292  -318121.86648953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.97406432
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10042596 eV

  energy without entropy =    -2090.10042596  energy(sigma->0) =    -2090.10042596
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1998: real time      0.2008
    SETDIJ:  cpu time      2.6863: real time      2.6952
    TRIAL :  cpu time    277.9762: real time    279.1071
    CORREC:  cpu time    278.9620: real time    280.1082
    CHARGE:  cpu time      0.1734: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    560.0077: real time    562.2987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1725312E-05  (-0.1612555E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159839 magnetization       3.7736838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.83008072
  -Hartree energ DENC   =    -27070.14498365
  -exchange      EXHF   =      4802.81181371
  -V(xc)+E(xc)   XCENC  =      1968.66636896
  PAW double counting   =    318999.43922657  -318121.84708584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.97340581
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10042768 eV

  energy without entropy =    -2090.10042768  energy(sigma->0) =    -2090.10042768
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1994: real time      0.2005
    SETDIJ:  cpu time      2.6873: real time      2.6978
    TRIAL :  cpu time    276.5857: real time    277.8658
    CORREC:  cpu time    277.9447: real time    279.2950
    CHARGE:  cpu time      0.1737: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    557.6025: real time    560.2572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1613670E-05  (-0.5177799E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159859 magnetization       3.7736867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.83008072
  -Hartree energ DENC   =    -27070.14572844
  -exchange      EXHF   =      4802.81194145
  -V(xc)+E(xc)   XCENC  =      1968.66641538
  PAW double counting   =    318999.64540182  -318122.05339033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.97270756
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10042930 eV

  energy without entropy =    -2090.10042930  energy(sigma->0) =    -2090.10042930
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1995: real time      0.2004
    SETDIJ:  cpu time      2.6908: real time      2.6997
    TRIAL :  cpu time    277.1200: real time    278.3174
    CORREC:  cpu time    278.1613: real time    279.2806
    EDDIAG:  cpu time    309.3939: real time    310.7965
    CHARGE:  cpu time      0.1774: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time    867.7547: real time    871.4971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5183756E-06  (-0.1160152E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159833 magnetization       3.7736844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.83008072
  -Hartree energ DENC   =    -27070.14496724
  -exchange      EXHF   =      4802.81193091
  -V(xc)+E(xc)   XCENC  =      1968.66639801
  PAW double counting   =    318999.82373797  -318122.23182578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.97332394
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10042982 eV

  energy without entropy =    -2090.10042982  energy(sigma->0) =    -2090.10042982
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9553


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2412       2  -5.0965       3  -5.3164       4  -5.1160       5  -5.1444
       6  -5.1423       7  -5.1870       8  -5.1647       9  -5.1566      10  -5.1614
      11  -5.2930      12  -5.1102      13  -5.1634      14  -5.2351      15  -5.1365
      16  -5.1514      17 -70.6565      18 -70.7727      19 -70.7215      20 -70.7571
      21 -70.7371      22 -70.7341      23 -70.7192      24 -70.7602      25 -70.7103
      26 -71.0875      27 -70.7651      28 -70.7316      29 -70.7540      30 -70.7678
      31 -70.8287      32 -81.9794      33 -82.0573      34 -82.0755      35 -82.1274
      36 -81.9966      37 -81.9848      38 -82.0222      39 -82.0230      40 -82.2824
      41 -81.9894      42 -82.0342      43 -81.9706      44 -82.1372      45 -81.9742
      46 -82.0092      47 -81.9623      48 -81.9679      49 -82.2391      50 -81.9916
      51 -82.0072      52 -81.9796      53 -81.9878      54 -81.9794      55 -81.9744
      56 -82.0225      57 -81.9741      58 -82.3053      59 -82.0148      60 -82.0518
      61 -81.9620      62 -82.0589      63 -81.9631      64 -81.9351      65 -81.6676
      66 -81.6697      67 -81.6421      68 -81.6405      69 -81.6742      70 -81.6414
      71 -81.6177      72 -81.6632      73 -81.5927      74 -82.9187      75 -81.6329
      76 -81.6566      77 -81.6239      78 -81.7077      79 -81.6320      80 -63.5416
      81 -63.4139      82 -63.4286      83 -63.4077      84 -63.9777      85 -63.4061
      86 -63.4462      87 -63.3811      88 -63.4138      89 -63.4481      90 -63.4556
      91 -63.5078      92 -63.4402      93 -63.3915      94 -63.5507      95 -63.4521
      96 -64.3969      97 -64.3645      98 -64.2682      99 -64.2388     100 -64.2412
     101 -64.2802     102 -64.2420     103 -64.2298     104 -64.2693     105 -64.2135
     106 -65.0616     107 -64.2460     108 -64.2727     109 -64.2304     110 -64.3425
     111 -64.2284     112 -63.3187     113 -64.0983     114 -63.3164     115 -63.3389
     116 -63.3342     117 -63.3592     118 -63.3204     119 -63.3214     120 -63.3312
     121 -63.3281     122 -63.4921     123 -63.4546     124 -63.4060     125 -63.2985
     126 -63.4281     127 -63.3130     128 -64.3521     129 -64.2136     130 -64.1443
     131 -64.1564     132 -64.1379     133 -64.1688     134 -64.1423     135 -64.1099
     136 -64.1572     137 -64.0938     138 -64.9546     139 -64.1313     140 -64.1530
     141 -64.1042     142 -64.2699     143 -64.1164     144 -63.9365     145 -63.0830
     146 -63.1615     147 -63.0818     148 -63.1195     149 -63.1024     150 -63.1127
     151 -63.0768     152 -63.1269     153 -63.0572     154 -64.2474     155 -63.0989
     156 -63.1055     157 -63.0989     158 -63.1587     159 -63.1164     160 -64.1502
     161 -64.3207     162 -64.1888     163 -64.1850     164 -64.1287     165 -64.1498
     166 -64.1523     167 -64.1501     168 -64.2889     169 -64.1261     170 -64.2946
     171 -64.1393     172 -64.2605     173 -64.1287     174 -64.1737     175 -64.1029
     176 -63.1309     177 -63.0516     178 -66.8788     179 -63.0977     180 -63.0996
     181 -63.0710     182 -63.1677     183 -63.0910     184 -63.4040     185 -63.1391
     186 -63.1366     187 -63.0705     188 -63.0920     189 -63.1568     190 -63.0832
     191 -63.0997     192 -64.2628     193 -64.2139     194 -64.4390     195 -64.2680
     196 -64.2465     197 -64.1981     198 -64.2983     199 -64.2160     200 -64.2272
     201 -64.4881     202 -64.2182     203 -64.2217     204 -64.2142     205 -64.3042
     206 -64.2003     207 -64.2167     208 -42.8161



 E-fermi :  -1.4960     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.9078689950

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6803      1.00000
      2     -23.8246      1.00000
      3     -23.7279      1.00000
      4     -23.7116      1.00000
      5     -23.7048      1.00000
      6     -23.6436      1.00000
      7     -23.5780      1.00000
      8     -23.5482      1.00000
      9     -23.5047      1.00000
     10     -23.4549      1.00000
     11     -23.3447      1.00000
     12     -23.3293      1.00000
     13     -23.2991      1.00000
     14     -23.2533      1.00000
     15     -23.2293      1.00000
     16     -23.2250      1.00000
     17     -23.1840      1.00000
     18     -23.1718      1.00000
     19     -23.0694      1.00000
     20     -23.0247      1.00000
     21     -23.0098      1.00000
     22     -22.9990      1.00000
     23     -22.9758      1.00000
     24     -22.9534      1.00000
     25     -22.9483      1.00000
     26     -22.9401      1.00000
     27     -22.9251      1.00000
     28     -22.9038      1.00000
     29     -22.8846      1.00000
     30     -22.6897      1.00000
     31     -22.5910      1.00000
     32     -22.5814      1.00000
     33     -22.5605      1.00000
     34     -22.4915      1.00000
     35     -22.4518      1.00000
     36     -22.3785      1.00000
     37     -22.3738      1.00000
     38     -22.3427      1.00000
     39     -22.3185      1.00000
     40     -22.2971      1.00000
     41     -22.2958      1.00000
     42     -22.2841      1.00000
     43     -22.2732      1.00000
     44     -22.2480      1.00000
     45     -22.2177      1.00000
     46     -22.1144      1.00000
     47     -22.0734      1.00000
     48     -21.9495      1.00000
     49     -21.8981      1.00000
     50     -21.8839      1.00000
     51     -21.8692      1.00000
     52     -21.8560      1.00000
     53     -21.8484      1.00000
     54     -21.8205      1.00000
     55     -21.8133      1.00000
     56     -21.8067      1.00000
     57     -21.7892      1.00000
     58     -21.7850      1.00000
     59     -21.7833      1.00000
     60     -21.7752      1.00000
     61     -21.7725      1.00000
     62     -21.7705      1.00000
     63     -21.7660      1.00000
     64     -21.7656      1.00000
     65     -21.7523      1.00000
     66     -21.7503      1.00000
     67     -21.7407      1.00000
     68     -21.6736      1.00000
     69     -21.6448      1.00000
     70     -21.6143      1.00000
     71     -21.4966      1.00000
     72     -21.4831      1.00000
     73     -21.4732      1.00000
     74     -21.4333      1.00000
     75     -21.4192      1.00000
     76     -21.3944      1.00000
     77     -21.3820      1.00000
     78     -21.3685      1.00000
     79     -21.3419      1.00000
     80     -21.3376      1.00000
     81     -21.3250      1.00000
     82     -21.3157      1.00000
     83     -21.3036      1.00000
     84     -21.2871      1.00000
     85     -21.2129      1.00000
     86     -21.1767      1.00000
     87     -21.1135      1.00000
     88     -21.1010      1.00000
     89     -21.0912      1.00000
     90     -21.0834      1.00000
     91     -21.0664      1.00000
     92     -21.0575      1.00000
     93     -21.0430      1.00000
     94     -21.0210      1.00000
     95     -21.0174      1.00000
     96     -21.0044      1.00000
     97     -21.0011      1.00000
     98     -20.9812      1.00000
     99     -20.9723      1.00000
    100     -20.9605      1.00000
    101     -20.9542      1.00000
    102     -20.9465      1.00000
    103     -20.9391      1.00000
    104     -20.9312      1.00000
    105     -20.9231      1.00000
    106     -20.9160      1.00000
    107     -20.9117      1.00000
    108     -20.8961      1.00000
    109     -20.8937      1.00000
    110     -20.8919      1.00000
    111     -20.8873      1.00000
    112     -20.8807      1.00000
    113     -20.8504      1.00000
    114     -20.8425      1.00000
    115     -20.7465      1.00000
    116     -20.7365      1.00000
    117     -20.7303      1.00000
    118     -20.7178      1.00000
    119     -20.6936      1.00000
    120     -20.6861      1.00000
    121     -20.6628      1.00000
    122     -20.5666      1.00000
    123     -20.5592      1.00000
    124     -20.5469      1.00000
    125     -20.5398      1.00000
    126     -20.5244      1.00000
    127     -20.5093      1.00000
    128     -20.4875      1.00000
    129     -13.6132      1.00000
    130     -13.5774      1.00000
    131     -13.5660      1.00000
    132     -13.5487      1.00000
    133     -13.5471      1.00000
    134     -13.5183      1.00000
    135     -13.5168      1.00000
    136     -13.5077      1.00000
    137     -13.4917      1.00000
    138     -13.4916      1.00000
    139     -13.4887      1.00000
    140     -13.4603      1.00000
    141     -13.4526      1.00000
    142     -13.4499      1.00000
    143     -13.4495      1.00000
    144     -13.4447      1.00000
    145     -13.4429      1.00000
    146     -13.4376      1.00000
    147     -13.4301      1.00000
    148     -13.4243      1.00000
    149     -13.4228      1.00000
    150     -13.4214      1.00000
    151     -13.4198      1.00000
    152     -13.4190      1.00000
    153     -13.4161      1.00000
    154     -13.4101      1.00000
    155     -13.4033      1.00000
    156     -13.4001      1.00000
    157     -13.3976      1.00000
    158     -13.3968      1.00000
    159     -13.3964      1.00000
    160     -13.3911      1.00000
    161     -13.3882      1.00000
    162     -13.3779      1.00000
    163     -13.3758      1.00000
    164     -13.3742      1.00000
    165     -13.3682      1.00000
    166     -13.3665      1.00000
    167     -13.3661      1.00000
    168     -13.3642      1.00000
    169     -13.3576      1.00000
    170     -13.3570      1.00000
    171     -13.3513      1.00000
    172     -13.3471      1.00000
    173     -13.3439      1.00000
    174     -13.3245      1.00000
    175     -13.3169      1.00000
    176     -13.3068      1.00000
    177     -11.7197      1.00000
    178     -11.4838      1.00000
    179     -11.4117      1.00000
    180     -11.3092      1.00000
    181     -11.1024      1.00000
    182     -11.0399      1.00000
    183     -10.9009      1.00000
    184     -10.8972      1.00000
    185     -10.7984      1.00000
    186     -10.7670      1.00000
    187     -10.7363      1.00000
    188     -10.6849      1.00000
    189     -10.6301      1.00000
    190     -10.6155      1.00000
    191     -10.5797      1.00000
    192     -10.4907      1.00000
    193     -10.3159      1.00000
    194     -10.1919      1.00000
    195     -10.1357      1.00000
    196     -10.1042      1.00000
    197     -10.0741      1.00000
    198     -10.0297      1.00000
    199     -10.0053      1.00000
    200      -9.9705      1.00000
    201      -9.8910      1.00000
    202      -9.8455      1.00000
    203      -9.8041      1.00000
    204      -9.7781      1.00000
    205      -9.7221      1.00000
    206      -9.5873      1.00000
    207      -9.4901      1.00000
    208      -9.3267      1.00000
    209      -9.2399      1.00000
    210      -9.1904      1.00000
    211      -9.0491      1.00000
    212      -8.9748      1.00000
    213      -8.9158      1.00000
    214      -8.8801      1.00000
    215      -8.8497      1.00000
    216      -8.8374      1.00000
    217      -8.8266      1.00000
    218      -8.7926      1.00000
    219      -8.7708      1.00000
    220      -8.7574      1.00000
    221      -8.6460      1.00000
    222      -8.5746      1.00000
    223      -8.5219      1.00000
    224      -8.4174      1.00000
    225      -8.3725      1.00000
    226      -8.2361      1.00000
    227      -8.2219      1.00000
    228      -8.1807      1.00000
    229      -8.1178      1.00000
    230      -8.0642      1.00000
    231      -8.0237      1.00000
    232      -7.9813      1.00000
    233      -7.9735      1.00000
    234      -7.9366      1.00000
    235      -7.9175      1.00000
    236      -7.9132      1.00000
    237      -7.9055      1.00000
    238      -7.8725      1.00000
    239      -7.8625      1.00000
    240      -7.8318      1.00000
    241      -7.8220      1.00000
    242      -7.8111      1.00000
    243      -7.7945      1.00000
    244      -7.7628      1.00000
    245      -7.7399      1.00000
    246      -7.7177      1.00000
    247      -7.6899      1.00000
    248      -7.6734      1.00000
    249      -7.6592      1.00000
    250      -7.6376      1.00000
    251      -7.5824      1.00000
    252      -7.5321      1.00000
    253      -7.5184      1.00000
    254      -7.5065      1.00000
    255      -7.4784      1.00000
    256      -7.4506      1.00000
    257      -7.4435      1.00000
    258      -7.3976      1.00000
    259      -7.3640      1.00000
    260      -7.3265      1.00000
    261      -7.3139      1.00000
    262      -7.2752      1.00000
    263      -6.9752      1.00000
    264      -6.8800      1.00000
    265      -6.8528      1.00000
    266      -6.8158      1.00000
    267      -6.7844      1.00000
    268      -6.7724      1.00000
    269      -6.7595      1.00000
    270      -6.7369      1.00000
    271      -6.7194      1.00000
    272      -6.7158      1.00000
    273      -6.7118      1.00000
    274      -6.6979      1.00000
    275      -6.6594      1.00000
    276      -6.6432      1.00000
    277      -6.6070      1.00000
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    280      -6.5486      1.00000
    281      -6.5430      1.00000
    282      -6.5145      1.00000
    283      -6.4827      1.00000
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    285      -6.4297      1.00000
    286      -6.3916      1.00000
    287      -6.3856      1.00000
    288      -6.3804      1.00000
    289      -6.3569      1.00000
    290      -6.3483      1.00000
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    294      -6.2539      1.00000
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    297      -6.2114      1.00000
    298      -6.2094      1.00000
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    300      -6.1545      1.00000
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    309      -5.9981      1.00000
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    315      -5.7592      1.00000
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    486      -3.0222      1.00000
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    500      -2.8378      1.00000
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    502      -2.8241      1.00000
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    531      -2.4722      1.00000
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    554      -1.9777      1.00000
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    575       7.3670      0.00000
    576       7.4325      0.00000
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    578       7.5068      0.00000
    579       7.8786      0.00000
    580       8.1297      0.00000
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    616       9.3994      0.00000
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    640       9.8366      0.00000
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    643       9.9407      0.00000
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    670      10.5113      0.00000
    671      10.5289      0.00000
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    677      10.6615      0.00000
    678      10.6819      0.00000
    679      10.7171      0.00000
    680      10.7320      0.00000
 Fermi energy:        -1.4960032045

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0162      1.00000
      2     -23.7138      1.00000
      3     -23.7064      1.00000
      4     -23.6932      1.00000
      5     -23.6389      1.00000
      6     -23.5730      1.00000
      7     -23.5634      1.00000
      8     -23.5418      1.00000
      9     -23.4993      1.00000
     10     -23.3200      1.00000
     11     -23.3058      1.00000
     12     -23.2870      1.00000
     13     -23.2449      1.00000
     14     -23.2238      1.00000
     15     -23.2177      1.00000
     16     -23.1793      1.00000
     17     -23.1547      1.00000
     18     -23.0827      1.00000
     19     -23.0061      1.00000
     20     -22.9982      1.00000
     21     -22.9865      1.00000
     22     -22.9614      1.00000
     23     -22.9468      1.00000
     24     -22.9385      1.00000
     25     -22.9348      1.00000
     26     -22.9195      1.00000
     27     -22.8989      1.00000
     28     -22.8796      1.00000
     29     -22.7351      1.00000
     30     -22.5672      1.00000
     31     -22.5576      1.00000
     32     -22.5453      1.00000
     33     -22.4861      1.00000
     34     -22.4462      1.00000
     35     -22.3715      1.00000
     36     -22.3662      1.00000
     37     -22.3286      1.00000
     38     -22.3107      1.00000
     39     -22.2907      1.00000
     40     -22.2849      1.00000
     41     -22.2702      1.00000
     42     -22.2580      1.00000
     43     -22.2425      1.00000
     44     -22.2119      1.00000
     45     -22.0910      1.00000
     46     -22.0546      1.00000
     47     -21.9367      1.00000
     48     -21.8872      1.00000
     49     -21.8747      1.00000
     50     -21.8599      1.00000
     51     -21.8475      1.00000
     52     -21.8395      1.00000
     53     -21.8105      1.00000
     54     -21.8007      1.00000
     55     -21.7840      1.00000
     56     -21.7790      1.00000
     57     -21.7781      1.00000
     58     -21.7696      1.00000
     59     -21.7672      1.00000
     60     -21.7658      1.00000
     61     -21.7610      1.00000
     62     -21.7605      1.00000
     63     -21.7473      1.00000
     64     -21.7454      1.00000
     65     -21.7354      1.00000
     66     -21.6727      1.00000
     67     -21.6144      1.00000
     68     -21.4982      1.00000
     69     -21.4912      1.00000
     70     -21.4772      1.00000
     71     -21.4321      1.00000
     72     -21.4268      1.00000
     73     -21.4006      1.00000
     74     -21.3785      1.00000
     75     -21.3694      1.00000
     76     -21.3459      1.00000
     77     -21.3370      1.00000
     78     -21.3176      1.00000
     79     -21.3115      1.00000
     80     -21.2977      1.00000
     81     -21.2841      1.00000
     82     -21.2620      1.00000
     83     -21.2423      1.00000
     84     -21.2185      1.00000
     85     -21.1616      1.00000
     86     -21.1413      1.00000
     87     -21.0948      1.00000
     88     -21.0910      1.00000
     89     -21.0821      1.00000
     90     -21.0588      1.00000
     91     -21.0545      1.00000
     92     -21.0511      1.00000
     93     -21.0139      1.00000
     94     -21.0114      1.00000
     95     -20.9987      1.00000
     96     -20.9960      1.00000
     97     -20.9756      1.00000
     98     -20.9653      1.00000
     99     -20.9544      1.00000
    100     -20.9523      1.00000
    101     -20.9412      1.00000
    102     -20.9344      1.00000
    103     -20.9263      1.00000
    104     -20.9202      1.00000
    105     -20.9122      1.00000
    106     -20.9067      1.00000
    107     -20.8919      1.00000
    108     -20.8892      1.00000
    109     -20.8880      1.00000
    110     -20.8824      1.00000
    111     -20.8773      1.00000
    112     -20.8733      1.00000
    113     -20.8451      1.00000
    114     -20.8375      1.00000
    115     -20.7406      1.00000
    116     -20.7312      1.00000
    117     -20.7249      1.00000
    118     -20.7129      1.00000
    119     -20.6886      1.00000
    120     -20.6810      1.00000
    121     -20.6580      1.00000
    122     -20.5614      1.00000
    123     -20.5537      1.00000
    124     -20.5416      1.00000
    125     -20.5352      1.00000
    126     -20.5196      1.00000
    127     -20.5043      1.00000
    128     -20.4829      1.00000
    129     -13.6084      1.00000
    130     -13.5732      1.00000
    131     -13.5616      1.00000
    132     -13.5447      1.00000
    133     -13.5424      1.00000
    134     -13.5143      1.00000
    135     -13.5123      1.00000
    136     -13.5042      1.00000
    137     -13.4883      1.00000
    138     -13.4875      1.00000
    139     -13.4850      1.00000
    140     -13.4555      1.00000
    141     -13.4491      1.00000
    142     -13.4470      1.00000
    143     -13.4468      1.00000
    144     -13.4416      1.00000
    145     -13.4400      1.00000
    146     -13.4346      1.00000
    147     -13.4277      1.00000
    148     -13.4218      1.00000
    149     -13.4204      1.00000
    150     -13.4190      1.00000
    151     -13.4171      1.00000
    152     -13.4164      1.00000
    153     -13.4136      1.00000
    154     -13.4075      1.00000
    155     -13.4010      1.00000
    156     -13.3978      1.00000
    157     -13.3954      1.00000
    158     -13.3946      1.00000
    159     -13.3940      1.00000
    160     -13.3878      1.00000
    161     -13.3860      1.00000
    162     -13.3755      1.00000
    163     -13.3736      1.00000
    164     -13.3716      1.00000
    165     -13.3657      1.00000
    166     -13.3642      1.00000
    167     -13.3637      1.00000
    168     -13.3620      1.00000
    169     -13.3553      1.00000
    170     -13.3548      1.00000
    171     -13.3491      1.00000
    172     -13.3451      1.00000
    173     -13.3417      1.00000
    174     -13.3223      1.00000
    175     -13.3148      1.00000
    176     -13.3046      1.00000
    177     -11.6730      1.00000
    178     -11.4562      1.00000
    179     -11.3840      1.00000
    180     -11.2962      1.00000
    181     -11.0389      1.00000
    182     -10.9730      1.00000
    183     -10.8923      1.00000
    184     -10.8451      1.00000
    185     -10.7631      1.00000
    186     -10.7471      1.00000
    187     -10.6937      1.00000
    188     -10.6545      1.00000
    189     -10.6223      1.00000
    190     -10.5888      1.00000
    191     -10.5506      1.00000
    192     -10.4652      1.00000
    193     -10.2106      1.00000
    194     -10.1276      1.00000
    195     -10.1079      1.00000
    196     -10.0556      1.00000
    197     -10.0288      1.00000
    198      -9.9825      1.00000
    199      -9.9588      1.00000
    200      -9.8830      1.00000
    201      -9.8515      1.00000
    202      -9.8028      1.00000
    203      -9.7739      1.00000
    204      -9.7170      1.00000
    205      -9.2595      1.00000
    206      -9.1203      1.00000
    207      -8.9957      1.00000
    208      -8.9380      1.00000
    209      -8.9013      1.00000
    210      -8.8493      1.00000
    211      -8.8398      1.00000
    212      -8.8220      1.00000
    213      -8.8017      1.00000
    214      -8.7873      1.00000
    215      -8.7663      1.00000
    216      -8.6745      1.00000
    217      -8.5771      1.00000
    218      -8.4678      1.00000
    219      -8.4088      1.00000
    220      -8.3815      1.00000
    221      -8.2565      1.00000
    222      -8.1985      1.00000
    223      -8.1467      1.00000
    224      -8.0360      1.00000
    225      -8.0018      1.00000
    226      -7.9949      1.00000
    227      -7.9694      1.00000
    228      -7.9433      1.00000
    229      -7.9321      1.00000
    230      -7.9128      1.00000
    231      -7.9058      1.00000
    232      -7.8962      1.00000
    233      -7.8433      1.00000
    234      -7.8406      1.00000
    235      -7.8278      1.00000
    236      -7.8058      1.00000
    237      -7.7814      1.00000
    238      -7.7580      1.00000
    239      -7.7517      1.00000
    240      -7.7187      1.00000
    241      -7.7140      1.00000
    242      -7.6799      1.00000
    243      -7.6595      1.00000
    244      -7.6436      1.00000
    245      -7.5894      1.00000
    246      -7.5403      1.00000
    247      -7.5247      1.00000
    248      -7.5176      1.00000
    249      -7.4762      1.00000
    250      -7.4601      1.00000
    251      -7.4562      1.00000
    252      -7.4054      1.00000
    253      -7.3663      1.00000
    254      -7.3502      1.00000
    255      -7.3178      1.00000
    256      -7.3122      1.00000
    257      -7.2418      1.00000
    258      -6.9551      1.00000
    259      -6.8736      1.00000
    260      -6.8436      1.00000
    261      -6.8352      1.00000
    262      -6.7878      1.00000
    263      -6.7678      1.00000
    264      -6.7574      1.00000
    265      -6.7449      1.00000
    266      -6.7194      1.00000
    267      -6.7138      1.00000
    268      -6.6979      1.00000
    269      -6.6926      1.00000
    270      -6.6570      1.00000
    271      -6.6448      1.00000
    272      -6.6029      1.00000
    273      -6.5932      1.00000
    274      -6.5823      1.00000
    275      -6.5488      1.00000
    276      -6.5429      1.00000
    277      -6.5190      1.00000
    278      -6.4765      1.00000
    279      -6.4437      1.00000
    280      -6.4291      1.00000
    281      -6.4080      1.00000
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    283      -6.3812      1.00000
    284      -6.3677      1.00000
    285      -6.3415      1.00000
    286      -6.3267      1.00000
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    288      -6.2629      1.00000
    289      -6.2520      1.00000
    290      -6.2430      1.00000
    291      -6.2151      1.00000
    292      -6.2083      1.00000
    293      -6.1975      1.00000
    294      -6.1645      1.00000
    295      -6.1503      1.00000
    296      -6.1304      1.00000
    297      -6.1197      1.00000
    298      -6.0878      1.00000
    299      -6.0797      1.00000
    300      -6.0534      1.00000
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    302      -6.0341      1.00000
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    304      -5.9918      1.00000
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    306      -5.8846      1.00000
    307      -5.8648      1.00000
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    310      -5.7579      1.00000
    311      -5.7386      1.00000
    312      -5.7180      1.00000
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    314      -5.6192      1.00000
    315      -5.5239      1.00000
    316      -5.4861      1.00000
    317      -5.4398      1.00000
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    319      -5.3937      1.00000
    320      -5.3771      1.00000
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    326      -5.2800      1.00000
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    336      -5.0252      1.00000
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    388      -4.3027      1.00000
    389      -4.2714      1.00000
    390      -4.2608      1.00000
    391      -4.2439      1.00000
    392      -4.2230      1.00000
    393      -4.2067      1.00000
    394      -4.1878      1.00000
    395      -4.1849      1.00000
    396      -4.1596      1.00000
    397      -4.1524      1.00000
    398      -4.1309      1.00000
    399      -4.1178      1.00000
    400      -4.0998      1.00000
    401      -4.0917      1.00000
    402      -4.0821      1.00000
    403      -4.0576      1.00000
    404      -4.0297      1.00000
    405      -3.9954      1.00000
    406      -3.9893      1.00000
    407      -3.9705      1.00000
    408      -3.9629      1.00000
    409      -3.9337      1.00000
    410      -3.9271      1.00000
    411      -3.9121      1.00000
    412      -3.9092      1.00000
    413      -3.8841      1.00000
    414      -3.8741      1.00000
    415      -3.8636      1.00000
    416      -3.8372      1.00000
    417      -3.8253      1.00000
    418      -3.7936      1.00000
    419      -3.7699      1.00000
    420      -3.7489      1.00000
    421      -3.7342      1.00000
    422      -3.7286      1.00000
    423      -3.7174      1.00000
    424      -3.7029      1.00000
    425      -3.6746      1.00000
    426      -3.6524      1.00000
    427      -3.6428      1.00000
    428      -3.6301      1.00000
    429      -3.6061      1.00000
    430      -3.5985      1.00000
    431      -3.5909      1.00000
    432      -3.5850      1.00000
    433      -3.5737      1.00000
    434      -3.5651      1.00000
    435      -3.5183      1.00000
    436      -3.5134      1.00000
    437      -3.4983      1.00000
    438      -3.4932      1.00000
    439      -3.4904      1.00000
    440      -3.4817      1.00000
    441      -3.4692      1.00000
    442      -3.4651      1.00000
    443      -3.4554      1.00000
    444      -3.4440      1.00000
    445      -3.4312      1.00000
    446      -3.4151      1.00000
    447      -3.4107      1.00000
    448      -3.4062      1.00000
    449      -3.3971      1.00000
    450      -3.3867      1.00000
    451      -3.3696      1.00000
    452      -3.3295      1.00000
    453      -3.3205      1.00000
    454      -3.3100      1.00000
    455      -3.2993      1.00000
    456      -3.2955      1.00000
    457      -3.2804      1.00000
    458      -3.2630      1.00000
    459      -3.2469      1.00000
    460      -3.2463      1.00000
    461      -3.2401      1.00000
    462      -3.2236      1.00000
    463      -3.2133      1.00000
    464      -3.2030      1.00000
    465      -3.1991      1.00000
    466      -3.1900      1.00000
    467      -3.1664      1.00000
    468      -3.1531      1.00000
    469      -3.1463      1.00000
    470      -3.1288      1.00000
    471      -3.1114      1.00000
    472      -3.1034      1.00000
    473      -3.0882      1.00000
    474      -3.0716      1.00000
    475      -3.0685      1.00000
    476      -3.0544      1.00000
    477      -3.0320      1.00000
    478      -3.0300      1.00000
    479      -3.0252      1.00000
    480      -3.0124      1.00000
    481      -3.0112      1.00000
    482      -2.9989      1.00000
    483      -2.9957      1.00000
    484      -2.9746      1.00000
    485      -2.9651      1.00000
    486      -2.9364      1.00000
    487      -2.9342      1.00000
    488      -2.9185      1.00000
    489      -2.9105      1.00000
    490      -2.8958      1.00000
    491      -2.8668      1.00000
    492      -2.8587      1.00000
    493      -2.8537      1.00000
    494      -2.8403      1.00000
    495      -2.8292      1.00000
    496      -2.8228      1.00000
    497      -2.8199      1.00000
    498      -2.8043      1.00000
    499      -2.7957      1.00000
    500      -2.7772      1.00000
    501      -2.7673      1.00000
    502      -2.7486      1.00000
    503      -2.7358      1.00000
    504      -2.7285      1.00000
    505      -2.7193      1.00000
    506      -2.7108      1.00000
    507      -2.7022      1.00000
    508      -2.6870      1.00000
    509      -2.6788      1.00000
    510      -2.6637      1.00000
    511      -2.6581      1.00000
    512      -2.6497      1.00000
    513      -2.6398      1.00000
    514      -2.6065      1.00000
    515      -2.5881      1.00000
    516      -2.5660      1.00000
    517      -2.5614      1.00000
    518      -2.5565      1.00000
    519      -2.5416      1.00000
    520      -2.5343      1.00000
    521      -2.5182      1.00000
    522      -2.5037      1.00000
    523      -2.4987      1.00000
    524      -2.4836      1.00000
    525      -2.4733      1.00000
    526      -2.4671      1.00000
    527      -2.4584      1.00000
    528      -2.4404      1.00000
    529      -2.4203      1.00000
    530      -2.4042      1.00000
    531      -2.3929      1.00000
    532      -2.3875      1.00000
    533      -2.3858      1.00000
    534      -2.3376      1.00000
    535      -2.3261      1.00000
    536      -2.3121      1.00000
    537      -2.2835      1.00000
    538      -2.2794      1.00000
    539      -2.2587      1.00000
    540      -2.2103      1.00000
    541      -2.1984      1.00000
    542      -2.1517      1.00000
    543      -2.1475      1.00000
    544      -2.1056      1.00000
    545      -2.0862      1.00000
    546      -2.0290      1.00000
    547      -2.0097      1.00000
    548      -1.9758      1.00000
    549      -1.9449      1.00000
    550      -1.9271      1.00000
    551      -1.9196      1.00000
    552      -1.9127      1.00000
    553      -1.8939      1.00000
    554      -1.8834      1.00000
    555      -1.8719      1.00000
    556      -1.8493      1.00000
    557      -1.8220      1.00000
    558      -1.7943      1.00000
    559      -1.7754      1.00000
    560       0.5936      0.00000
    561       3.6596      0.00000
    562       3.8527      0.00000
    563       3.9751      0.00000
    564       4.4702      0.00000
    565       4.6359      0.00000
    566       5.8011      0.00000
    567       6.9666      0.00000
    568       7.0959      0.00000
    569       7.1225      0.00000
    570       7.1336      0.00000
    571       7.2075      0.00000
    572       7.2294      0.00000
    573       7.3080      0.00000
    574       7.3230      0.00000
    575       7.4285      0.00000
    576       7.4981      0.00000
    577       7.5244      0.00000
    578       7.5504      0.00000
    579       7.8950      0.00000
    580       8.2183      0.00000
    581       8.3076      0.00000
    582       8.3381      0.00000
    583       8.3625      0.00000
    584       8.3993      0.00000
    585       8.4122      0.00000
    586       8.4346      0.00000
    587       8.5077      0.00000
    588       8.5253      0.00000
    589       8.5564      0.00000
    590       8.6141      0.00000
    591       8.6519      0.00000
    592       8.7150      0.00000
    593       8.8153      0.00000
    594       8.8336      0.00000
    595       8.8487      0.00000
    596       8.9370      0.00000
    597       8.9710      0.00000
    598       9.0223      0.00000
    599       9.0798      0.00000
    600       9.0973      0.00000
    601       9.1497      0.00000
    602       9.1825      0.00000
    603       9.1979      0.00000
    604       9.2322      0.00000
    605       9.2439      0.00000
    606       9.2594      0.00000
    607       9.2743      0.00000
    608       9.2756      0.00000
    609       9.3118      0.00000
    610       9.3326      0.00000
    611       9.3502      0.00000
    612       9.3643      0.00000
    613       9.3710      0.00000
    614       9.3943      0.00000
    615       9.4114      0.00000
    616       9.4182      0.00000
    617       9.4551      0.00000
    618       9.4651      0.00000
    619       9.4705      0.00000
    620       9.5072      0.00000
    621       9.5286      0.00000
    622       9.5738      0.00000
    623       9.5826      0.00000
    624       9.6049      0.00000
    625       9.6570      0.00000
    626       9.6619      0.00000
    627       9.6749      0.00000
    628       9.7051      0.00000
    629       9.7215      0.00000
    630       9.7478      0.00000
    631       9.7662      0.00000
    632       9.7703      0.00000
    633       9.7903      0.00000
    634       9.8029      0.00000
    635       9.8068      0.00000
    636       9.8138      0.00000
    637       9.8169      0.00000
    638       9.8401      0.00000
    639       9.8486      0.00000
    640       9.8599      0.00000
    641       9.8955      0.00000
    642       9.9166      0.00000
    643       9.9537      0.00000
    644       9.9629      0.00000
    645       9.9875      0.00000
    646      10.0279      0.00000
    647      10.0597      0.00000
    648      10.0780      0.00000
    649      10.1037      0.00000
    650      10.1205      0.00000
    651      10.1538      0.00000
    652      10.1787      0.00000
    653      10.1989      0.00000
    654      10.2256      0.00000
    655      10.2347      0.00000
    656      10.2490      0.00000
    657      10.2919      0.00000
    658      10.3005      0.00000
    659      10.3179      0.00000
    660      10.3374      0.00000
    661      10.3424      0.00000
    662      10.3636      0.00000
    663      10.3737      0.00000
    664      10.3794      0.00000
    665      10.4108      0.00000
    666      10.4172      0.00000
    667      10.4783      0.00000
    668      10.5085      0.00000
    669      10.5264      0.00000
    670      10.5347      0.00000
    671      10.5590      0.00000
    672      10.5772      0.00000
    673      10.5857      0.00000
    674      10.5948      0.00000
    675      10.6062      0.00000
    676      10.6398      0.00000
    677      10.6780      0.00000
    678      10.6942      0.00000
    679      10.7131      0.00000
    680      10.7438      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
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.001   0.001
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.399  -0.001  -0.011  -0.001   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.416   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.271  -0.001  -0.013 -13.302  -0.001  -0.012  -0.000   0.000
 -0.001 -14.288  -0.004  -0.001 -13.318  -0.003  -0.001   0.002
 -0.013  -0.004 -14.292  -0.012  -0.003 -13.322   0.001  -0.002
-13.302  -0.001  -0.012 -12.398  -0.001  -0.011  -0.000   0.001
 -0.001 -13.318  -0.003  -0.001 -12.412  -0.003  -0.001   0.002
 -0.012  -0.003 -13.322  -0.011  -0.003 -12.416   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.803   0.077  -0.148  -0.816  -0.081   0.137  -0.021   0.000   0.014  -0.007   0.026  -0.005   0.003
  0.077   2.549  -0.018  -0.081  -0.575   0.013  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.013  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.816  -0.081   0.137   0.839   0.084  -0.125   0.024   0.001  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.575   0.013   0.084   0.611  -0.008   0.056   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.013  -0.539  -0.125  -0.008   0.581  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.021  -0.050   0.047   0.024   0.056  -0.052   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.001   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.007   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.014  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.014  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.108
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.102
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.427   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.466   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.023   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.689
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.698
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.558   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.741   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.722   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.300
  206        1.560   3.732   0.000   5.293
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.338   6.280 873.745



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.154   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.075
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    510.0278: real time    512.1893
    FORNL :  cpu time      0.8323: real time      0.8354
    STRESS:  cpu time      2.4825: real time      2.4921
    FORCOR:  cpu time      0.1960: real time      0.1967
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.28359-13353.49178-14538.71641   288.54152  -262.33384   848.34481
  Hartree  8687.96963  9735.93373  8646.24189   179.29086  -189.70461   689.96582
  E(xc)   -3262.52623 -3258.48553 -3261.69713    -0.92829     0.10969     0.37755
  Local   -9994.53385-12207.19929 -9915.21662  -462.04659   452.12871 -1537.99419
  n-local  -527.41011  -577.41333  -540.90076    13.09308    -2.21500    -4.54345
  augment   651.09878   657.08158   651.04644    -4.08411     0.32775    -0.33837
  Kinetic 19632.15259 19646.15753 19617.46103   -11.55514    12.23557     2.44904
  Fock    -3084.93549 -3081.97455 -3084.68653    -0.07715    -1.04074     0.52682
  -------------------------------------------------------------------------------------
  Total     -38.24789   -42.17125   -29.24770     2.23417     9.50753    -1.21196
  in kB     -20.21939   -22.29344   -15.46152     1.18107     5.02607    -0.64069
  external pressure =      -19.32 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
 -----------------------------------------------------------------------------------------------
   0.467E+01 -.551E+01 0.233E+02   -.510E+01 0.575E+01 -.229E+02   0.316E+00 -.175E+00 -.305E+00
   0.178E+01 -.104E+02 0.242E+02   -.211E+01 0.101E+02 -.237E+02   0.244E+00 0.239E+00 -.370E+00
   0.268E+02 -.992E+01 0.314E+02   -.264E+02 0.875E+01 -.309E+02   -.364E+00 0.865E+00 -.408E+00
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   -.944E+00 0.711E+02 0.877E+02   0.759E+00 -.851E+02 -.107E+03   0.140E+00 0.114E+02 0.153E+02
   -.185E+01 0.682E+02 0.884E+02   0.167E+01 -.821E+02 -.108E+03   0.136E+00 0.113E+02 0.155E+02
   0.866E+00 0.758E+02 0.972E+02   0.301E+01 -.864E+02 -.120E+03   -.314E+01 0.865E+01 0.183E+02
   -.472E+01 0.753E+02 0.890E+02   0.486E+01 -.897E+02 -.108E+03   -.113E+00 0.117E+02 0.154E+02
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   -.401E+01 0.678E+02 0.811E+02   0.358E+01 -.819E+02 -.100E+03   0.343E+00 0.115E+02 0.153E+02
   -.233E+01 0.726E+02 0.941E+02   0.199E+01 -.865E+02 -.114E+03   0.268E+00 0.112E+02 0.158E+02
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   -.305E+01 -.111E+02 0.154E+03   0.883E+01 0.125E+02 -.179E+03   -.468E+01 -.109E+01 0.205E+02
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   -.127E+02 -.933E+01 0.147E+03   0.182E+02 0.977E+01 -.172E+03   -.448E+01 -.354E+00 0.202E+02
   -.257E+02 -.195E+02 0.153E+03   0.301E+02 0.210E+02 -.179E+03   -.356E+01 -.121E+01 0.204E+02
   -.119E+02 -.708E+01 0.143E+03   0.168E+02 0.795E+01 -.168E+03   -.402E+01 -.692E+00 0.202E+02
   -.143E+02 -.490E+01 0.149E+03   0.196E+02 0.541E+01 -.174E+03   -.427E+01 -.415E+00 0.202E+02
   -.144E+02 -.908E+01 0.147E+03   0.197E+02 0.971E+01 -.172E+03   -.426E+01 -.507E+00 0.202E+02
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   -.107E+03 0.382E+02 -.786E+01   0.127E+03 -.447E+02 0.115E+02   -.162E+02 0.531E+01 -.294E+01
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   0.118E+03 -.427E+02 0.176E+02   -.139E+03 0.497E+02 -.208E+02   0.166E+02 -.569E+01 0.256E+01
   0.107E+03 -.348E+02 0.755E+01   -.127E+03 0.411E+02 -.112E+02   0.161E+02 -.514E+01 0.298E+01
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   0.106E+03 -.433E+02 0.950E+01   -.126E+03 0.498E+02 -.130E+02   0.162E+02 -.531E+01 0.279E+01
   0.104E+03 -.384E+02 0.389E+01   -.123E+03 0.450E+02 -.769E+01   0.160E+02 -.545E+01 0.307E+01
   0.105E+03 -.413E+02 0.652E+01   -.125E+03 0.477E+02 -.101E+02   0.162E+02 -.525E+01 0.287E+01
   0.106E+03 -.440E+02 0.604E+01   -.125E+03 0.507E+02 -.993E+01   0.159E+02 -.546E+01 0.314E+01
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   0.738E+02 0.498E+02 -.767E+02   -.876E+02 -.566E+02 0.904E+02   0.112E+02 0.544E+01 -.111E+02
   -.205E+02 -.151E+02 -.588E+01   0.214E+02 0.168E+02 0.671E+01   -.925E+00 -.182E+01 -.831E+00
 -----------------------------------------------------------------------------------------------
   -.106E+01 -.328E+01 0.453E+01   -.455E-12 0.746E-13 0.153E-11   0.156E+01 0.213E+01 -.396E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60566      2.75395      4.92556        -0.004734      0.002960     -0.005862
      1.61425     -1.00578     11.89430        -0.000947     -0.000131      0.000192
      2.00650     10.04705      4.97957        -0.010032      0.007807     -0.000818
     -0.17557      6.50437     11.86885        -0.003097     -0.000387      0.000223
     10.92114      2.64392      4.97666         0.001024     -0.002239      0.000890
      8.94805     -1.00238     11.84805        -0.001911      0.000439     -0.000395
      9.01037     10.07812      5.01637         0.005285      0.004229     -0.001511
      7.11826      6.52641     11.80269         0.000280     -0.002940      0.003392
     -0.09517      1.27438      1.87360         0.005381     -0.003160      0.003470
     -2.07896     -2.46092      8.83422         0.006444      0.000714     -0.002210
     -1.86006      8.62221      1.83521         0.002885      0.006546      0.005559
     -3.84876      5.08468      8.78808         0.003386      0.001678      0.000529
      7.30268      1.24855      1.89207        -0.001172     -0.004201      0.002071
      5.32774     -2.47953      8.88585        -0.001104     -0.003326     -0.002142
      5.47627      8.72958      1.87883         0.000440      0.000440      0.002726
      3.47542      5.08348      8.79516        -0.000272      0.000025     -0.000201
      1.87404     -5.24843     12.33855         0.000829     -0.000323     -0.001385
      2.03239      5.94790      5.46596        -0.001399     -0.001685     -0.000554
      0.05387      2.30157     12.34100         0.000481      0.000793     -0.000024
     11.16730     -1.59404      5.45727        -0.000250      0.000055      0.000716
      9.18051     -5.23455     12.34175         0.000686     -0.002365      0.001131
      9.35997      5.93276      5.46011         0.000386     -0.000728      0.000743
      7.37685      2.28615     12.34070        -0.001376     -0.001242      0.000150
     -0.29433      5.43588      1.40859        -0.000260     -0.000010     -0.001272
     -2.27709      1.81405      8.30077         0.000178      0.001421     -0.000366
     -2.11600     13.01639      1.36152        -0.002396      0.000276     -0.005286
     -4.09333      9.29877      8.31221        -0.000764     -0.001540      0.000006
      7.02192      5.43793      1.42486        -0.001312     -0.001346      0.000187
      5.04465      1.78303      8.30064        -0.000356     -0.000549     -0.000643
      5.22357     12.95594      1.41661         0.000029     -0.001403      0.000492
      3.23937      9.32082      8.29428         0.001362     -0.001549     -0.000870
      3.83212      5.41011      1.16458        -0.000107     -0.000361      0.000120
      1.84784      1.77338      8.05137        -0.000104      0.001107      0.000847
      2.02248     12.90090      1.17835         0.000377     -0.001960     -0.003519
      0.03677      9.30480      8.02311        -0.002051      0.001499      0.002175
     11.15894      5.38614      1.17425         0.001360      0.000005      0.000912
      9.18673      1.74371      8.06513         0.001039     -0.002171      0.001742
      9.34133     12.91216      1.16852        -0.003750      0.000743     -0.002402
      7.36638      9.24566      8.07563         0.000443     -0.001706     -0.001478
     -0.32093     -1.49614      5.75406        -0.003690      0.001887     -0.000549
     -2.27252     -5.17010     12.56226        -0.000971     -0.005364      0.003155
     -2.09570      5.98016      5.70464        -0.002922      0.000969     -0.002584
     -4.07792      2.33419     12.58080        -0.000554      0.000267     -0.003798
      7.13073     -1.53942      5.71719         0.006061      0.001095      0.003313
      5.05703     -5.18151     12.58368         0.002965     -0.000654     -0.001024
      5.22934      5.98286      5.71611         0.000941     -0.000847      0.001663
      3.24543      2.34352     12.58579        -0.000812      0.000329      0.000188
      3.78774      2.45146      1.03501         0.004677      0.000665     -0.000891
      1.71197     -1.22692      8.04133        -0.002807     -0.001295      0.001859
      1.96583      9.92910      1.07337        -0.001912      0.000909      0.000303
     -0.02165      6.30258      7.94955         0.004914      0.003268     -0.005276
     11.10625      2.40625      1.07937         0.003434     -0.001373      0.000807
      9.16541     -1.23895      7.97782         0.007717      0.000517      0.003872
      9.30599      9.92708      1.07657         0.000018      0.001851     -0.001168
      7.31728      6.26857      7.95601        -0.000866      0.000614      0.000427
     -0.23179      1.47353      5.80859         0.002693      0.002272     -0.004333
     -2.21816     -2.19321     12.67106        -0.002404      0.008746      0.003446
     -2.05978      8.95593      5.81754        -0.000247     -0.004059     -0.002026
     -4.01749      5.31274     12.67324         0.001075     -0.001049     -0.004845
      7.08935      1.44109      5.81633         0.002402     -0.001014      0.003431
      5.09836     -2.20224     12.69097        -0.002092      0.000055     -0.000192
      5.29987      8.96293      5.81159         0.012872      0.001167     -0.009833
      3.29082      5.32363     12.67572        -0.002237      0.000921     -0.002036
      3.62214     -0.15373      2.65596         0.000204     -0.003800     -0.000975
      1.63517     -3.85009      9.63540        -0.004436      0.003048      0.002194
      1.82811      7.31706      2.73528        -0.000484     -0.000979     -0.000674
     -0.14817      3.69852      9.61873         0.000109     -0.000293     -0.000074
     10.95315     -0.20662      2.74362        -0.001184     -0.000826      0.001320
      8.97529     -3.85428      9.63098         0.002159     -0.001973      0.002924
      9.16286      7.31228      2.73909        -0.002057      0.001986      0.000742
      7.18086      3.65690      9.62313         0.000665      0.001815      0.000245
     -0.09142      4.07112      4.13342        -0.000938      0.003039     -0.001870
     -2.07300      0.42364     11.01433        -0.000229      0.001220     -0.002816
     -2.06594     11.53136      4.09773         0.001117      0.006386      0.001438
     -3.87145      7.92558     11.02079         0.006824     -0.002524     -0.005270
      7.22307      4.05716      4.14875         0.001173     -0.001326      0.000839
      5.23855      0.41355     11.02397        -0.000595      0.000449     -0.000106
      5.48139     11.56176      4.12161         0.004813     -0.001918     -0.002961
      3.45010      7.93551     11.01099         0.000792     -0.003071      0.000947
     -1.82312     -1.98408      5.84272         0.001413      0.001340     -0.000716
     -3.79711     -5.61579     12.70898         0.003949      0.000879      0.000466
     -3.62212      5.54341      5.83467         0.000759      0.000908     -0.000067
     -5.60508      1.89363     12.71673         0.000294     -0.001235     -0.000862
      5.61053     -2.03686      5.87003         0.001928      0.003126      0.003745
      3.53660     -5.64166     12.72572         0.002206     -0.001428     -0.001956
      3.69856      5.55241      5.85021        -0.000396      0.000432     -0.000567
      1.71841      1.90663     12.73561        -0.001939     -0.001553     -0.000572
      5.35971      5.84980      1.03570         0.000068      0.000365     -0.000056
      3.38118      2.18267      7.91365         0.000614     -0.000305     -0.001912
      3.54806     13.34205      1.06103        -0.005005     -0.003339     -0.000458
      1.57325      9.71449      7.88858         0.000893     -0.001496      0.001624
     12.68695      5.82737      1.03078        -0.002215      0.000427     -0.001050
     10.70679      2.19976      7.90829         0.001779      0.001378      0.001364
     10.86653     13.36307      1.02252        -0.000601      0.002364     -0.004201
      8.89135      9.68964      7.93654        -0.000878     -0.001860      0.001192
      3.93203      1.39014      2.25399         0.000343     -0.001337      0.000447
      1.81958     -2.25285      9.28125        -0.009275      0.001307      0.004882
      2.09313      8.88338      2.31046        -0.000372     -0.000404     -0.002378
      0.10250      5.27332      9.20228        -0.001197      0.001587      0.000315
     11.22000      1.35944      2.31747         0.000312      0.000066     -0.000350
      9.27316     -2.29117      9.20965         0.003041     -0.004564      0.005273
      9.42230      8.88116      2.31552        -0.002691     -0.000913      0.001553
      7.45043      5.21909      9.18750         0.000916     -0.001827      0.000416
     -0.35380      2.50502      4.56231        -0.001784      0.001181      0.000174
     -2.33933     -1.14366     11.43781         0.000013      0.000292     -0.000940
     -2.23323     10.00224      4.55736         0.004525      0.005406     -0.000165
     -4.14280      6.36101     11.44331        -0.000776      0.000550     -0.000839
      6.96012      2.49078      4.58311         0.001827     -0.001842      0.000716
      4.97338     -1.15127     11.45778        -0.002443     -0.000960      0.001032
      5.18804     10.00418      4.56545         0.001836     -0.003287      0.001994
      3.17996      6.37003     11.43727        -0.002376      0.001247     -0.001602
      5.05306      2.38268      0.08929         0.002871     -0.000455      0.001336
      2.98020     -1.42270      7.08304         0.001806     -0.006786      0.006944
      3.22423      9.87438      0.11002         0.000455      0.000730     -0.001830
      1.24034      6.22564      6.99044        -0.001966      0.002261      0.003372
     12.36963      2.32248      0.12144        -0.001854      0.001848     -0.000049
     10.40864     -1.33063      6.99936         0.003918      0.000994      0.003921
     10.57333      9.84702      0.12380        -0.002907     -0.001346      0.002158
      8.57203      6.20959      6.98755         0.000511     -0.002020     -0.001755
     -1.48774      1.54885      6.77120        -0.004611      0.003940     -0.000011
     -3.47506     -2.12429     13.63700        -0.000274     -0.002071     -0.002660
     -3.31314      9.03433      6.77529         0.000437      0.002519     -0.000736
     -5.28508      5.38510     13.62685        -0.004224     -0.002394     -0.002024
      5.81332      1.47340      6.76340        -0.000302     -0.003168     -0.000934
      3.84101     -2.13647     13.65485        -0.001526     -0.002348     -0.000164
      4.03102      9.05668      6.76172        -0.005087     -0.000077      0.002532
      2.02745      5.40540     13.63342        -0.001255     -0.000222     -0.000021
      4.83662     -1.09220      2.12866        -0.003862      0.002047     -0.001446
      2.88590     -4.65732      8.96110         0.000264      0.001049     -0.000975
      3.05971      6.45436      2.11188        -0.001239     -0.000477      0.001597
      1.08779      2.84474      8.97873         0.001753      0.001717     -0.000062
     12.18369     -1.07837      2.12461        -0.000026     -0.001095      0.001497
     10.19710     -4.74243      9.01932        -0.004007      0.000518      0.007395
     10.39919      6.44590      2.12013         0.001238      0.000079      0.000506
      8.41732      2.78228      9.02149        -0.000491     -0.001483      0.004043
     -1.32284      4.94241      4.75004        -0.001761      0.003786     -0.002012
     -3.30809      1.28501     11.63763         0.001269     -0.001057     -0.002712
      0.49877     -2.55125      4.82701        -0.002697      0.002842     -0.003605
     -5.10154      8.80784     11.62764        -0.000672      0.002177      0.000181
      5.98907      4.92477      4.77039         0.001211     -0.003444     -0.000042
      4.00921      1.28918     11.63949         0.001303     -0.000439     -0.001798
      4.28178     12.46199      4.75560        -0.001754      0.000588      0.002292
      2.22796      8.81294     11.63373         0.003168      0.003518     -0.001469
      3.64702     -0.16049      4.26966        -0.009179     -0.007248     -0.003991
      1.75178     -3.92302     11.22334         0.001769     -0.000145      0.002563
      1.91885      7.27520      4.33526        -0.000159      0.001780      0.000509
     -0.05453      3.63412     11.21572         0.000700      0.001933     -0.000659
     11.03301     -0.25971      4.34262        -0.001688     -0.000265      0.000180
      9.04299     -3.89743     11.22877        -0.001500     -0.000876      0.001520
      9.24410      7.26620      4.33840        -0.000477     -0.000849     -0.000268
      7.24807      3.62032     11.22233        -0.001989     -0.000350      0.000227
     -0.17159      4.10890      2.53473         0.000165      0.000632     -0.001188
     -2.15366      0.47759      9.41644         0.002517      0.000583     -0.000743
     -1.96538     11.69587      2.53614         0.002784      0.005563     -0.000442
     -3.95038      7.96445      9.42222         0.001252     -0.001521      0.000956
      7.13370      4.10543      2.55022        -0.000413     -0.001935      0.001153
      5.15366      0.45045      9.42377        -0.000456     -0.000649     -0.000389
      5.37687     11.61139      2.52622         0.000938     -0.000677      0.002143
      3.36013      7.98817      9.41225         0.002910      0.000375     -0.002508
      3.67037      3.90397      1.75366         0.002283     -0.000882     -0.000111
      1.66848      0.26898      8.65529        -0.000975      0.000839     -0.000185
      1.84419     11.39792      1.77221        -0.002171     -0.001313     -0.000369
     -0.15365      7.79501      8.59220        -0.002251      0.001322      0.002037
     11.00236      3.87935      1.76443         0.000804      0.001636      0.000599
      9.05684      0.23357      8.65662         0.004494     -0.000786      0.002019
      9.20869     11.40332      1.76031         0.001479     -0.004119     -0.002812
      7.20307      7.73620      8.65350        -0.000699     -0.002276      0.000297
     -0.12956     -0.01202      5.14031        -0.003133      0.004363     -0.000984
     -2.11410     -3.66175     11.97264         0.000335      0.000598     -0.003639
     -1.92504      7.49717      5.12777        -0.001294      0.003848     -0.001060
     -3.90740      3.84092     11.99391        -0.002762     -0.002339     -0.003091
      7.21788     -0.03152      5.12493         0.004049     -0.002663      0.003215
      5.20561     -3.67184     11.99590        -0.000066      0.000863     -0.000454
      5.39912      7.49035      5.13038         0.003402     -0.002317      0.003119
      3.40235      3.85018     11.99418        -0.002629     -0.000440     -0.000347
      1.31383      4.54002      4.72705        -0.002543      0.002007      0.000349
     -0.66982      0.89193     11.61160         0.001455     -0.001789     -0.000548
     -0.49824     11.95530      4.62995        -0.003565      0.005176      0.007279
     -2.46463      8.37966     11.62128         0.000315      0.002155      0.001466
      8.63082      4.52434      4.73460        -0.001399     -0.002176     -0.000455
      6.64737      0.87970     11.61010        -0.002096     -0.001471     -0.000487
      6.89043     12.01383      4.71516        -0.000184     -0.001714      0.000919
      4.86054      8.39502     11.59974         0.002430     -0.002324      0.000219
      2.21083     -0.61726      2.08584        -0.002601      0.004032     -0.011711
      0.23901     -4.33275      9.03739         0.000069     -0.003008      0.002131
      0.42084      6.84758      2.14776         0.000478      0.000598      0.000554
     -1.55336      3.22413      9.03096         0.001448      0.002119     -0.000169
      9.54675     -0.67274      2.15191        -0.001621      0.000383     -0.001390
      7.56683     -4.30461      9.02606         0.001289     -0.000753      0.000826
      7.75677      6.84382      2.15079        -0.000692     -0.002224     -0.000358
      5.78096      3.18883      9.01704         0.002127     -0.000120     -0.000528
      1.17318      1.77505      6.56942        -0.002940     -0.000534     -0.000670
     -0.81851     -1.88259     13.44222        -0.001538     -0.000890     -0.001322
     -0.65820      9.35970      6.53775         0.001177     -0.000194      0.000385
     -2.62695      5.62759     13.45751        -0.002794     -0.003690     -0.000931
      8.47816      1.75737      6.59678         0.000394      0.000611      0.003667
      6.50019     -1.89535     13.45692        -0.001990      0.000479      0.001234
      6.69147      9.27202      6.59018        -0.000823      0.000275      0.002683
      4.68613      5.63067     13.45257        -0.003502      0.001223     -0.000683
      2.38643      2.12900      0.28094         0.003426      0.002330     -0.003059
      0.33407     -1.52513      7.23976         0.000371      0.002085     -0.002109
      0.56610      9.61388      0.30724        -0.000593      0.000547     -0.001399
     -1.41524      5.96129      7.18270         0.000856      0.002114     -0.000704
      9.70910      2.10415      0.30504         0.000851     -0.000112     -0.001252
      7.77249     -1.54788      7.20313         0.007918     -0.004528      0.002348
      7.90861      9.62612      0.30297        -0.002011     -0.000450      0.000602
      5.91407      5.95844      7.19346        -0.000689     -0.005094      0.000445
      3.92853     -1.41252      5.54065         0.003390      0.007484      0.008251
 -----------------------------------------------------------------------------------
    total drift:                                0.005879      0.003851     -0.028647


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10042982 eV

  energy  without entropy=    -2090.10042982  energy(sigma->0) =    -2090.10042982



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


    POTLOK:  cpu time      2.8829: real time      2.8928


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.196E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      4.9656: real time      6.1964
    FEWALD:  cpu time      0.0121: real time      0.0122

 real space projection operators:
  total allocation   :      20742.30 KBytes
  max/ min on nodes  :       1240.84        469.41

    ORTHCH:  cpu time      0.5647: real time      0.5677
    POTLOK:  cpu time      2.8830: real time      2.8954
    EDDIAG:  cpu time    275.6616: real time    276.8809
    CHARGE:  cpu time      0.1744: real time      0.1752
 writing wavefunctions
     LOOP+:  cpu time   3354.0133: real time   3377.3106


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




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


    POTLOK:  cpu time      0.1983: real time      0.1996
    SETDIJ:  cpu time      2.6983: real time      2.7099
    TRIAL :  cpu time    277.5335: real time    278.7138
    CORREC:  cpu time    318.3487: real time    319.7046
    CHARGE:  cpu time      1.2141: real time      1.2192
    --------------------------------------------
      LOOP:  cpu time    600.0029: real time    602.5573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3962167E-02  (-0.3203294E-02)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159619 magnetization       3.7736767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.10985107
  -exchange      EXHF   =      4802.81200339
  -V(xc)+E(xc)   XCENC  =      1968.66637067
  PAW double counting   =    318999.46379455  -318121.87205404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92912125
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.09646713 eV

  energy without entropy =    -2090.09646713  energy(sigma->0) =    -2090.09646713
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2692: real time      0.2705
    SETDIJ:  cpu time      2.6777: real time      2.6893
    TRIAL :  cpu time    279.8587: real time    281.1781
    CORREC:  cpu time    280.3520: real time    281.7968
    CHARGE:  cpu time      0.1730: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    563.3847: real time    566.1744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3203326E-02  (-0.6535458E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160976 magnetization       3.7736952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.04980710
  -exchange      EXHF   =      4802.81248581
  -V(xc)+E(xc)   XCENC  =      1968.66659795
  PAW double counting   =    319001.11681203  -318123.52499686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.99315291
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.09967046 eV

  energy without entropy =    -2090.09967046  energy(sigma->0) =    -2090.09967046
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2004: real time      0.2015
    SETDIJ:  cpu time      2.6874: real time      2.6986
    TRIAL :  cpu time    278.9634: real time    280.2786
    CORREC:  cpu time    321.9228: real time    323.4290
    CHARGE:  cpu time      1.0633: real time      1.0681
    --------------------------------------------
      LOOP:  cpu time    604.8384: real time    607.6845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6535406E-03  (-0.1167298E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160807 magnetization       3.7736933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.08231627
  -exchange      EXHF   =      4802.81320048
  -V(xc)+E(xc)   XCENC  =      1968.66698986
  PAW double counting   =    319000.96290822  -318123.37148793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.96200898
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10032400 eV

  energy without entropy =    -2090.10032400  energy(sigma->0) =    -2090.10032400
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2035: real time      0.2045
    SETDIJ:  cpu time      2.6920: real time      2.7024
    TRIAL :  cpu time    280.5502: real time    281.8331
    CORREC:  cpu time    282.3155: real time    283.6902
    CHARGE:  cpu time      0.1737: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    565.9993: real time    568.6716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167265E-03  (-0.2762614E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160601 magnetization       3.7736809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.08711726
  -exchange      EXHF   =      4802.81292311
  -V(xc)+E(xc)   XCENC  =      1968.66681506
  PAW double counting   =    319000.36831873  -318122.77669688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.95707411
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10044072 eV

  energy without entropy =    -2090.10044072  energy(sigma->0) =    -2090.10044072
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2007: real time      0.2020
    SETDIJ:  cpu time      2.6897: real time      2.7009
    TRIAL :  cpu time    279.5795: real time    280.9487
    CORREC:  cpu time    281.0762: real time    282.6992
    CHARGE:  cpu time      0.1732: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    563.7301: real time    566.7384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2762573E-04  (-0.7553331E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160779 magnetization       3.7736743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.08612544
  -exchange      EXHF   =      4802.81316910
  -V(xc)+E(xc)   XCENC  =      1968.66686068
  PAW double counting   =    319000.28054468  -318122.68861633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.95869165
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10046835 eV

  energy without entropy =    -2090.10046835  energy(sigma->0) =    -2090.10046835
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2009: real time      0.2025
    SETDIJ:  cpu time      2.6758: real time      2.6899
    TRIAL :  cpu time    278.5084: real time    280.4087
    CORREC:  cpu time    280.7157: real time    282.6306
    CHARGE:  cpu time      0.1730: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    562.2747: real time    566.1187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7553145E-05  (-0.2379807E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160948 magnetization       3.7736733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.08324184
  -exchange      EXHF   =      4802.81315764
  -V(xc)+E(xc)   XCENC  =      1968.66682166
  PAW double counting   =    319000.54485981  -318122.95295180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.96151200
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10047590 eV

  energy without entropy =    -2090.10047590  energy(sigma->0) =    -2090.10047590
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2009: real time      0.2019
    SETDIJ:  cpu time      2.6897: real time      2.7013
    TRIAL :  cpu time    280.2514: real time    281.5189
    CORREC:  cpu time    281.8856: real time    283.2101
    CHARGE:  cpu time      0.1734: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    565.2124: real time    567.8196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2379908E-05  (-0.9232681E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160933 magnetization       3.7736728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.08463097
  -exchange      EXHF   =      4802.81329147
  -V(xc)+E(xc)   XCENC  =      1968.66687137
  PAW double counting   =    319000.85443437  -318123.26261787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.96021727
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10047828 eV

  energy without entropy =    -2090.10047828  energy(sigma->0) =    -2090.10047828
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2008: real time      0.2025
    SETDIJ:  cpu time      2.6884: real time      2.7018
    TRIAL :  cpu time    279.8785: real time    281.1142
    CORREC:  cpu time    309.8497: real time    311.2910
    EDDIAG:  cpu time    379.3665: real time    381.1719
    CHARGE:  cpu time      1.1670: real time      1.1722
    --------------------------------------------
      LOOP:  cpu time    973.1518: real time    977.6567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9230444E-06  (-0.4345222E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160872 magnetization       3.7736715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.90532847
  -Hartree energ DENC   =    -27070.08590008
  -exchange      EXHF   =      4802.81333546
  -V(xc)+E(xc)   XCENC  =      1968.66689994
  PAW double counting   =    319000.99320005  -318123.40136680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.95907625
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10047920 eV

  energy without entropy =    -2090.10047920  energy(sigma->0) =    -2090.10047920
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9208


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2418       2  -5.0959       3  -5.3154       4  -5.1163       5  -5.1448
       6  -5.1417       7  -5.1888       8  -5.1645       9  -5.1568      10  -5.1615
      11  -5.2932      12  -5.1107      13  -5.1633      14  -5.2337      15  -5.1376
      16  -5.1516      17 -70.6560      18 -70.7741      19 -70.7211      20 -70.7600
      21 -70.7369      22 -70.7348      23 -70.7201      24 -70.7615      25 -70.7094
      26 -71.0856      27 -70.7668      28 -70.7310      29 -70.7543      30 -70.7708
      31 -70.8238      32 -81.9801      33 -82.0581      34 -82.0766      35 -82.1251
      36 -81.9946      37 -81.9856      38 -82.0243      39 -82.0254      40 -82.2834
      41 -81.9849      42 -82.0351      43 -81.9710      44 -82.1361      45 -81.9727
      46 -82.0099      47 -81.9632      48 -81.9669      49 -82.2400      50 -81.9916
      51 -82.0055      52 -81.9792      53 -81.9880      54 -81.9792      55 -81.9758
      56 -82.0224      57 -81.9716      58 -82.3051      59 -82.0161      60 -82.0523
      61 -81.9601      62 -82.0603      63 -81.9649      64 -81.9335      65 -81.6681
      66 -81.6697      67 -81.6412      68 -81.6426      69 -81.6702      70 -81.6409
      71 -81.6170      72 -81.6648      73 -81.5920      74 -82.9175      75 -81.6336
      76 -81.6553      77 -81.6231      78 -81.7106      79 -81.6320      80 -63.5440
      81 -63.4131      82 -63.4302      83 -63.4078      84 -63.9768      85 -63.4048
      86 -63.4466      87 -63.3813      88 -63.4139      89 -63.4486      90 -63.4577
      91 -63.5045      92 -63.4400      93 -63.3915      94 -63.5505      95 -63.4541
      96 -64.3949      97 -64.3657      98 -64.2681      99 -64.2362     100 -64.2422
     101 -64.2783     102 -64.2417     103 -64.2304     104 -64.2703     105 -64.2125
     106 -65.0601     107 -64.2474     108 -64.2719     109 -64.2292     110 -64.3462
     111 -64.2304     112 -63.3182     113 -64.0986     114 -63.3160     115 -63.3406
     116 -63.3346     117 -63.3608     118 -63.3212     119 -63.3223     120 -63.3293
     121 -63.3288     122 -63.4925     123 -63.4533     124 -63.4064     125 -63.2973
     126 -63.4219     127 -63.3145     128 -64.3518     129 -64.2123     130 -64.1449
     131 -64.1568     132 -64.1398     133 -64.1674     134 -64.1403     135 -64.1093
     136 -64.1583     137 -64.0942     138 -64.9545     139 -64.1276     140 -64.1525
     141 -64.1042     142 -64.2692     143 -64.1158     144 -63.9366     145 -63.0828
     146 -63.1611     147 -63.0816     148 -63.1217     149 -63.1000     150 -63.1130
     151 -63.0767     152 -63.1283     153 -63.0573     154 -64.2461     155 -63.1012
     156 -63.1045     157 -63.0984     158 -63.1623     159 -63.1142     160 -64.1502
     161 -64.3210     162 -64.1895     163 -64.1831     164 -64.1275     165 -64.1512
     166 -64.1537     167 -64.1519     168 -64.2896     169 -64.1184     170 -64.2965
     171 -64.1406     172 -64.2609     173 -64.1267     174 -64.1755     175 -64.1041
     176 -63.1329     177 -63.0507     178 -66.8776     179 -63.0989     180 -63.0995
     181 -63.0711     182 -63.1709     183 -63.0906     184 -63.4016     185 -63.1399
     186 -63.1373     187 -63.0702     188 -63.0939     189 -63.1528     190 -63.0828
     191 -63.0993     192 -64.2634     193 -64.2138     194 -64.4371     195 -64.2696
     196 -64.2478     197 -64.1959     198 -64.3018     199 -64.2180     200 -64.2251
     201 -64.4893     202 -64.2180     203 -64.2205     204 -64.2128     205 -64.3032
     206 -64.2006     207 -64.2175     208 -42.8161



 E-fermi :  -1.4972     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.9060643829

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6795      1.00000
      2     -23.8249      1.00000
      3     -23.7282      1.00000
      4     -23.7111      1.00000
      5     -23.7044      1.00000
      6     -23.6435      1.00000
      7     -23.5792      1.00000
      8     -23.5475      1.00000
      9     -23.5045      1.00000
     10     -23.4542      1.00000
     11     -23.3443      1.00000
     12     -23.3293      1.00000
     13     -23.2997      1.00000
     14     -23.2531      1.00000
     15     -23.2291      1.00000
     16     -23.2247      1.00000
     17     -23.1841      1.00000
     18     -23.1711      1.00000
     19     -23.0693      1.00000
     20     -23.0244      1.00000
     21     -23.0096      1.00000
     22     -22.9988      1.00000
     23     -22.9768      1.00000
     24     -22.9529      1.00000
     25     -22.9489      1.00000
     26     -22.9402      1.00000
     27     -22.9240      1.00000
     28     -22.9036      1.00000
     29     -22.8845      1.00000
     30     -22.6900      1.00000
     31     -22.5911      1.00000
     32     -22.5810      1.00000
     33     -22.5609      1.00000
     34     -22.4916      1.00000
     35     -22.4518      1.00000
     36     -22.3787      1.00000
     37     -22.3738      1.00000
     38     -22.3420      1.00000
     39     -22.3190      1.00000
     40     -22.2969      1.00000
     41     -22.2952      1.00000
     42     -22.2842      1.00000
     43     -22.2728      1.00000
     44     -22.2479      1.00000
     45     -22.2176      1.00000
     46     -22.1144      1.00000
     47     -22.0720      1.00000
     48     -21.9502      1.00000
     49     -21.8980      1.00000
     50     -21.8834      1.00000
     51     -21.8699      1.00000
     52     -21.8568      1.00000
     53     -21.8474      1.00000
     54     -21.8215      1.00000
     55     -21.8145      1.00000
     56     -21.8076      1.00000
     57     -21.7893      1.00000
     58     -21.7846      1.00000
     59     -21.7816      1.00000
     60     -21.7755      1.00000
     61     -21.7717      1.00000
     62     -21.7710      1.00000
     63     -21.7656      1.00000
     64     -21.7641      1.00000
     65     -21.7512      1.00000
     66     -21.7504      1.00000
     67     -21.7402      1.00000
     68     -21.6736      1.00000
     69     -21.6446      1.00000
     70     -21.6138      1.00000
     71     -21.4966      1.00000
     72     -21.4843      1.00000
     73     -21.4738      1.00000
     74     -21.4335      1.00000
     75     -21.4181      1.00000
     76     -21.3948      1.00000
     77     -21.3813      1.00000
     78     -21.3681      1.00000
     79     -21.3423      1.00000
     80     -21.3375      1.00000
     81     -21.3247      1.00000
     82     -21.3161      1.00000
     83     -21.3034      1.00000
     84     -21.2870      1.00000
     85     -21.2128      1.00000
     86     -21.1769      1.00000
     87     -21.1142      1.00000
     88     -21.1012      1.00000
     89     -21.0910      1.00000
     90     -21.0842      1.00000
     91     -21.0657      1.00000
     92     -21.0569      1.00000
     93     -21.0416      1.00000
     94     -21.0213      1.00000
     95     -21.0177      1.00000
     96     -21.0051      1.00000
     97     -21.0007      1.00000
     98     -20.9816      1.00000
     99     -20.9719      1.00000
    100     -20.9602      1.00000
    101     -20.9552      1.00000
    102     -20.9460      1.00000
    103     -20.9399      1.00000
    104     -20.9311      1.00000
    105     -20.9231      1.00000
    106     -20.9162      1.00000
    107     -20.9116      1.00000
    108     -20.8963      1.00000
    109     -20.8936      1.00000
    110     -20.8919      1.00000
    111     -20.8871      1.00000
    112     -20.8815      1.00000
    113     -20.8503      1.00000
    114     -20.8425      1.00000
    115     -20.7492      1.00000
    116     -20.7372      1.00000
    117     -20.7314      1.00000
    118     -20.7161      1.00000
    119     -20.6935      1.00000
    120     -20.6860      1.00000
    121     -20.6624      1.00000
    122     -20.5678      1.00000
    123     -20.5619      1.00000
    124     -20.5485      1.00000
    125     -20.5376      1.00000
    126     -20.5242      1.00000
    127     -20.5092      1.00000
    128     -20.4873      1.00000
    129     -13.6122      1.00000
    130     -13.5775      1.00000
    131     -13.5650      1.00000
    132     -13.5484      1.00000
    133     -13.5465      1.00000
    134     -13.5174      1.00000
    135     -13.5169      1.00000
    136     -13.5079      1.00000
    137     -13.4934      1.00000
    138     -13.4922      1.00000
    139     -13.4874      1.00000
    140     -13.4609      1.00000
    141     -13.4543      1.00000
    142     -13.4498      1.00000
    143     -13.4494      1.00000
    144     -13.4440      1.00000
    145     -13.4424      1.00000
    146     -13.4378      1.00000
    147     -13.4303      1.00000
    148     -13.4247      1.00000
    149     -13.4223      1.00000
    150     -13.4213      1.00000
    151     -13.4202      1.00000
    152     -13.4195      1.00000
    153     -13.4162      1.00000
    154     -13.4102      1.00000
    155     -13.4035      1.00000
    156     -13.4005      1.00000
    157     -13.3980      1.00000
    158     -13.3973      1.00000
    159     -13.3963      1.00000
    160     -13.3928      1.00000
    161     -13.3886      1.00000
    162     -13.3774      1.00000
    163     -13.3761      1.00000
    164     -13.3742      1.00000
    165     -13.3683      1.00000
    166     -13.3668      1.00000
    167     -13.3663      1.00000
    168     -13.3643      1.00000
    169     -13.3575      1.00000
    170     -13.3569      1.00000
    171     -13.3517      1.00000
    172     -13.3465      1.00000
    173     -13.3449      1.00000
    174     -13.3248      1.00000
    175     -13.3174      1.00000
    176     -13.3063      1.00000
    177     -11.7195      1.00000
    178     -11.4837      1.00000
    179     -11.4119      1.00000
    180     -11.3091      1.00000
    181     -11.1025      1.00000
    182     -11.0391      1.00000
    183     -10.9016      1.00000
    184     -10.8967      1.00000
    185     -10.7983      1.00000
    186     -10.7667      1.00000
    187     -10.7357      1.00000
    188     -10.6852      1.00000
    189     -10.6302      1.00000
    190     -10.6155      1.00000
    191     -10.5796      1.00000
    192     -10.4907      1.00000
    193     -10.3159      1.00000
    194     -10.1916      1.00000
    195     -10.1356      1.00000
    196     -10.1037      1.00000
    197     -10.0736      1.00000
    198     -10.0296      1.00000
    199     -10.0059      1.00000
    200      -9.9704      1.00000
    201      -9.8904      1.00000
    202      -9.8461      1.00000
    203      -9.8037      1.00000
    204      -9.7778      1.00000
    205      -9.7217      1.00000
    206      -9.5871      1.00000
    207      -9.4902      1.00000
    208      -9.3268      1.00000
    209      -9.2398      1.00000
    210      -9.1901      1.00000
    211      -9.0491      1.00000
    212      -8.9749      1.00000
    213      -8.9159      1.00000
    214      -8.8806      1.00000
    215      -8.8496      1.00000
    216      -8.8371      1.00000
    217      -8.8267      1.00000
    218      -8.7922      1.00000
    219      -8.7708      1.00000
    220      -8.7570      1.00000
    221      -8.6458      1.00000
    222      -8.5744      1.00000
    223      -8.5220      1.00000
    224      -8.4175      1.00000
    225      -8.3722      1.00000
    226      -8.2362      1.00000
    227      -8.2217      1.00000
    228      -8.1806      1.00000
    229      -8.1174      1.00000
    230      -8.0643      1.00000
    231      -8.0237      1.00000
    232      -7.9812      1.00000
    233      -7.9736      1.00000
    234      -7.9365      1.00000
    235      -7.9172      1.00000
    236      -7.9131      1.00000
    237      -7.9058      1.00000
    238      -7.8724      1.00000
    239      -7.8626      1.00000
    240      -7.8325      1.00000
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    242      -7.8108      1.00000
    243      -7.7943      1.00000
    244      -7.7627      1.00000
    245      -7.7399      1.00000
    246      -7.7179      1.00000
    247      -7.6901      1.00000
    248      -7.6734      1.00000
    249      -7.6594      1.00000
    250      -7.6373      1.00000
    251      -7.5822      1.00000
    252      -7.5321      1.00000
    253      -7.5184      1.00000
    254      -7.5067      1.00000
    255      -7.4783      1.00000
    256      -7.4506      1.00000
    257      -7.4427      1.00000
    258      -7.3978      1.00000
    259      -7.3645      1.00000
    260      -7.3253      1.00000
    261      -7.3138      1.00000
    262      -7.2749      1.00000
    263      -6.9743      1.00000
    264      -6.8795      1.00000
    265      -6.8531      1.00000
    266      -6.8158      1.00000
    267      -6.7837      1.00000
    268      -6.7724      1.00000
    269      -6.7593      1.00000
    270      -6.7371      1.00000
    271      -6.7193      1.00000
    272      -6.7158      1.00000
    273      -6.7122      1.00000
    274      -6.6976      1.00000
    275      -6.6592      1.00000
    276      -6.6431      1.00000
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    280      -6.5488      1.00000
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    283      -6.4827      1.00000
    284      -6.4509      1.00000
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    287      -6.3858      1.00000
    288      -6.3806      1.00000
    289      -6.3571      1.00000
    290      -6.3483      1.00000
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    294      -6.2541      1.00000
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    297      -6.2116      1.00000
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    300      -6.1548      1.00000
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    536      -2.4085      1.00000
    537      -2.3925      1.00000
    538      -2.3884      1.00000
    539      -2.3844      1.00000
    540      -2.3391      1.00000
    541      -2.3296      1.00000
    542      -2.3140      1.00000
    543      -2.2903      1.00000
    544      -2.2793      1.00000
    545      -2.2468      1.00000
    546      -2.2143      1.00000
    547      -2.2016      1.00000
    548      -2.1532      1.00000
    549      -2.1467      1.00000
    550      -2.1068      1.00000
    551      -2.0871      1.00000
    552      -2.0308      1.00000
    553      -2.0130      1.00000
    554      -1.9779      1.00000
    555      -1.9470      1.00000
    556      -1.9295      1.00000
    557      -1.9206      1.00000
    558      -1.9148      1.00000
    559      -1.8960      1.00000
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    566       5.6197      1.00000
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    569       7.0373      0.00000
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    572       7.1776      0.00000
    573       7.2250      0.00000
    574       7.2423      0.00000
    575       7.3672      0.00000
    576       7.4320      0.00000
    577       7.4752      0.00000
    578       7.5069      0.00000
    579       7.8785      0.00000
    580       8.1298      0.00000
    581       8.2296      0.00000
    582       8.2872      0.00000
    583       8.3195      0.00000
    584       8.3622      0.00000
    585       8.3871      0.00000
    586       8.4035      0.00000
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    610       9.2914      0.00000
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    613       9.3482      0.00000
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    616       9.3997      0.00000
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    638       9.8205      0.00000
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    644       9.9478      0.00000
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    678      10.6803      0.00000
    679      10.7154      0.00000
    680      10.7294      0.00000
 Fermi energy:        -1.4972073350

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0157      1.00000
      2     -23.7141      1.00000
      3     -23.7065      1.00000
      4     -23.6928      1.00000
      5     -23.6388      1.00000
      6     -23.5730      1.00000
      7     -23.5639      1.00000
      8     -23.5411      1.00000
      9     -23.4991      1.00000
     10     -23.3198      1.00000
     11     -23.3055      1.00000
     12     -23.2875      1.00000
     13     -23.2448      1.00000
     14     -23.2237      1.00000
     15     -23.2174      1.00000
     16     -23.1794      1.00000
     17     -23.1542      1.00000
     18     -23.0824      1.00000
     19     -23.0059      1.00000
     20     -22.9980      1.00000
     21     -22.9863      1.00000
     22     -22.9622      1.00000
     23     -22.9463      1.00000
     24     -22.9390      1.00000
     25     -22.9350      1.00000
     26     -22.9184      1.00000
     27     -22.8986      1.00000
     28     -22.8795      1.00000
     29     -22.7356      1.00000
     30     -22.5673      1.00000
     31     -22.5571      1.00000
     32     -22.5455      1.00000
     33     -22.4863      1.00000
     34     -22.4462      1.00000
     35     -22.3714      1.00000
     36     -22.3666      1.00000
     37     -22.3279      1.00000
     38     -22.3112      1.00000
     39     -22.2907      1.00000
     40     -22.2840      1.00000
     41     -22.2703      1.00000
     42     -22.2578      1.00000
     43     -22.2423      1.00000
     44     -22.2118      1.00000
     45     -22.0911      1.00000
     46     -22.0534      1.00000
     47     -21.9374      1.00000
     48     -21.8872      1.00000
     49     -21.8741      1.00000
     50     -21.8606      1.00000
     51     -21.8483      1.00000
     52     -21.8385      1.00000
     53     -21.8126      1.00000
     54     -21.8016      1.00000
     55     -21.7840      1.00000
     56     -21.7787      1.00000
     57     -21.7764      1.00000
     58     -21.7699      1.00000
     59     -21.7669      1.00000
     60     -21.7657      1.00000
     61     -21.7603      1.00000
     62     -21.7593      1.00000
     63     -21.7462      1.00000
     64     -21.7455      1.00000
     65     -21.7349      1.00000
     66     -21.6728      1.00000
     67     -21.6137      1.00000
     68     -21.4993      1.00000
     69     -21.4913      1.00000
     70     -21.4773      1.00000
     71     -21.4318      1.00000
     72     -21.4266      1.00000
     73     -21.4008      1.00000
     74     -21.3779      1.00000
     75     -21.3691      1.00000
     76     -21.3455      1.00000
     77     -21.3376      1.00000
     78     -21.3173      1.00000
     79     -21.3119      1.00000
     80     -21.2976      1.00000
     81     -21.2841      1.00000
     82     -21.2615      1.00000
     83     -21.2422      1.00000
     84     -21.2186      1.00000
     85     -21.1612      1.00000
     86     -21.1411      1.00000
     87     -21.0950      1.00000
     88     -21.0907      1.00000
     89     -21.0818      1.00000
     90     -21.0591      1.00000
     91     -21.0547      1.00000
     92     -21.0502      1.00000
     93     -21.0141      1.00000
     94     -21.0119      1.00000
     95     -20.9992      1.00000
     96     -20.9959      1.00000
     97     -20.9761      1.00000
     98     -20.9651      1.00000
     99     -20.9548      1.00000
    100     -20.9531      1.00000
    101     -20.9408      1.00000
    102     -20.9352      1.00000
    103     -20.9261      1.00000
    104     -20.9202      1.00000
    105     -20.9122      1.00000
    106     -20.9066      1.00000
    107     -20.8921      1.00000
    108     -20.8891      1.00000
    109     -20.8876      1.00000
    110     -20.8822      1.00000
    111     -20.8773      1.00000
    112     -20.8734      1.00000
    113     -20.8450      1.00000
    114     -20.8375      1.00000
    115     -20.7433      1.00000
    116     -20.7319      1.00000
    117     -20.7260      1.00000
    118     -20.7113      1.00000
    119     -20.6885      1.00000
    120     -20.6810      1.00000
    121     -20.6576      1.00000
    122     -20.5625      1.00000
    123     -20.5564      1.00000
    124     -20.5432      1.00000
    125     -20.5330      1.00000
    126     -20.5194      1.00000
    127     -20.5041      1.00000
    128     -20.4827      1.00000
    129     -13.6074      1.00000
    130     -13.5734      1.00000
    131     -13.5607      1.00000
    132     -13.5448      1.00000
    133     -13.5415      1.00000
    134     -13.5130      1.00000
    135     -13.5129      1.00000
    136     -13.5044      1.00000
    137     -13.4893      1.00000
    138     -13.4888      1.00000
    139     -13.4837      1.00000
    140     -13.4561      1.00000
    141     -13.4508      1.00000
    142     -13.4469      1.00000
    143     -13.4467      1.00000
    144     -13.4411      1.00000
    145     -13.4392      1.00000
    146     -13.4348      1.00000
    147     -13.4279      1.00000
    148     -13.4221      1.00000
    149     -13.4199      1.00000
    150     -13.4189      1.00000
    151     -13.4176      1.00000
    152     -13.4169      1.00000
    153     -13.4137      1.00000
    154     -13.4076      1.00000
    155     -13.4013      1.00000
    156     -13.3981      1.00000
    157     -13.3956      1.00000
    158     -13.3949      1.00000
    159     -13.3942      1.00000
    160     -13.3895      1.00000
    161     -13.3864      1.00000
    162     -13.3751      1.00000
    163     -13.3739      1.00000
    164     -13.3717      1.00000
    165     -13.3658      1.00000
    166     -13.3645      1.00000
    167     -13.3637      1.00000
    168     -13.3620      1.00000
    169     -13.3552      1.00000
    170     -13.3547      1.00000
    171     -13.3494      1.00000
    172     -13.3445      1.00000
    173     -13.3426      1.00000
    174     -13.3226      1.00000
    175     -13.3153      1.00000
    176     -13.3041      1.00000
    177     -11.6729      1.00000
    178     -11.4560      1.00000
    179     -11.3843      1.00000
    180     -11.2960      1.00000
    181     -11.0389      1.00000
    182     -10.9725      1.00000
    183     -10.8918      1.00000
    184     -10.8461      1.00000
    185     -10.7628      1.00000
    186     -10.7471      1.00000
    187     -10.6933      1.00000
    188     -10.6542      1.00000
    189     -10.6224      1.00000
    190     -10.5888      1.00000
    191     -10.5506      1.00000
    192     -10.4651      1.00000
    193     -10.2103      1.00000
    194     -10.1272      1.00000
    195     -10.1077      1.00000
    196     -10.0553      1.00000
    197     -10.0288      1.00000
    198      -9.9824      1.00000
    199      -9.9587      1.00000
    200      -9.8824      1.00000
    201      -9.8521      1.00000
    202      -9.8033      1.00000
    203      -9.7736      1.00000
    204      -9.7165      1.00000
    205      -9.2594      1.00000
    206      -9.1202      1.00000
    207      -8.9959      1.00000
    208      -8.9379      1.00000
    209      -8.9017      1.00000
    210      -8.8493      1.00000
    211      -8.8396      1.00000
    212      -8.8220      1.00000
    213      -8.8014      1.00000
    214      -8.7870      1.00000
    215      -8.7664      1.00000
    216      -8.6743      1.00000
    217      -8.5769      1.00000
    218      -8.4679      1.00000
    219      -8.4088      1.00000
    220      -8.3812      1.00000
    221      -8.2565      1.00000
    222      -8.1986      1.00000
    223      -8.1466      1.00000
    224      -8.0360      1.00000
    225      -8.0016      1.00000
    226      -7.9949      1.00000
    227      -7.9695      1.00000
    228      -7.9430      1.00000
    229      -7.9319      1.00000
    230      -7.9128      1.00000
    231      -7.9061      1.00000
    232      -7.8962      1.00000
    233      -7.8431      1.00000
    234      -7.8406      1.00000
    235      -7.8284      1.00000
    236      -7.8061      1.00000
    237      -7.7808      1.00000
    238      -7.7578      1.00000
    239      -7.7517      1.00000
    240      -7.7186      1.00000
    241      -7.7141      1.00000
    242      -7.6803      1.00000
    243      -7.6594      1.00000
    244      -7.6436      1.00000
    245      -7.5889      1.00000
    246      -7.5410      1.00000
    247      -7.5243      1.00000
    248      -7.5178      1.00000
    249      -7.4761      1.00000
    250      -7.4597      1.00000
    251      -7.4562      1.00000
    252      -7.4057      1.00000
    253      -7.3666      1.00000
    254      -7.3497      1.00000
    255      -7.3169      1.00000
    256      -7.3122      1.00000
    257      -7.2416      1.00000
    258      -6.9545      1.00000
    259      -6.8729      1.00000
    260      -6.8441      1.00000
    261      -6.8354      1.00000
    262      -6.7871      1.00000
    263      -6.7676      1.00000
    264      -6.7574      1.00000
    265      -6.7449      1.00000
    266      -6.7199      1.00000
    267      -6.7137      1.00000
    268      -6.6977      1.00000
    269      -6.6924      1.00000
    270      -6.6570      1.00000
    271      -6.6448      1.00000
    272      -6.6032      1.00000
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    274      -6.5826      1.00000
    275      -6.5492      1.00000
    276      -6.5431      1.00000
    277      -6.5192      1.00000
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    280      -6.4293      1.00000
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    289      -6.2520      1.00000
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    294      -6.1644      1.00000
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    298      -6.0881      1.00000
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    300      -6.0533      1.00000
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    304      -5.9917      1.00000
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    441      -3.4694      1.00000
    442      -3.4650      1.00000
    443      -3.4555      1.00000
    444      -3.4438      1.00000
    445      -3.4309      1.00000
    446      -3.4151      1.00000
    447      -3.4109      1.00000
    448      -3.4062      1.00000
    449      -3.3972      1.00000
    450      -3.3865      1.00000
    451      -3.3699      1.00000
    452      -3.3294      1.00000
    453      -3.3198      1.00000
    454      -3.3101      1.00000
    455      -3.2994      1.00000
    456      -3.2958      1.00000
    457      -3.2803      1.00000
    458      -3.2631      1.00000
    459      -3.2469      1.00000
    460      -3.2461      1.00000
    461      -3.2401      1.00000
    462      -3.2242      1.00000
    463      -3.2132      1.00000
    464      -3.2030      1.00000
    465      -3.1988      1.00000
    466      -3.1901      1.00000
    467      -3.1666      1.00000
    468      -3.1533      1.00000
    469      -3.1462      1.00000
    470      -3.1290      1.00000
    471      -3.1114      1.00000
    472      -3.1032      1.00000
    473      -3.0883      1.00000
    474      -3.0713      1.00000
    475      -3.0683      1.00000
    476      -3.0548      1.00000
    477      -3.0320      1.00000
    478      -3.0298      1.00000
    479      -3.0249      1.00000
    480      -3.0123      1.00000
    481      -3.0112      1.00000
    482      -2.9989      1.00000
    483      -2.9959      1.00000
    484      -2.9746      1.00000
    485      -2.9652      1.00000
    486      -2.9366      1.00000
    487      -2.9347      1.00000
    488      -2.9183      1.00000
    489      -2.9104      1.00000
    490      -2.8959      1.00000
    491      -2.8672      1.00000
    492      -2.8584      1.00000
    493      -2.8539      1.00000
    494      -2.8406      1.00000
    495      -2.8294      1.00000
    496      -2.8226      1.00000
    497      -2.8196      1.00000
    498      -2.8043      1.00000
    499      -2.7957      1.00000
    500      -2.7778      1.00000
    501      -2.7671      1.00000
    502      -2.7486      1.00000
    503      -2.7359      1.00000
    504      -2.7287      1.00000
    505      -2.7192      1.00000
    506      -2.7110      1.00000
    507      -2.7021      1.00000
    508      -2.6869      1.00000
    509      -2.6789      1.00000
    510      -2.6635      1.00000
    511      -2.6578      1.00000
    512      -2.6499      1.00000
    513      -2.6399      1.00000
    514      -2.6067      1.00000
    515      -2.5880      1.00000
    516      -2.5661      1.00000
    517      -2.5613      1.00000
    518      -2.5567      1.00000
    519      -2.5418      1.00000
    520      -2.5339      1.00000
    521      -2.5182      1.00000
    522      -2.5036      1.00000
    523      -2.4984      1.00000
    524      -2.4838      1.00000
    525      -2.4732      1.00000
    526      -2.4672      1.00000
    527      -2.4585      1.00000
    528      -2.4406      1.00000
    529      -2.4207      1.00000
    530      -2.4045      1.00000
    531      -2.3926      1.00000
    532      -2.3874      1.00000
    533      -2.3858      1.00000
    534      -2.3372      1.00000
    535      -2.3263      1.00000
    536      -2.3119      1.00000
    537      -2.2835      1.00000
    538      -2.2793      1.00000
    539      -2.2589      1.00000
    540      -2.2103      1.00000
    541      -2.1984      1.00000
    542      -2.1519      1.00000
    543      -2.1471      1.00000
    544      -2.1054      1.00000
    545      -2.0861      1.00000
    546      -2.0288      1.00000
    547      -2.0113      1.00000
    548      -1.9759      1.00000
    549      -1.9449      1.00000
    550      -1.9271      1.00000
    551      -1.9189      1.00000
    552      -1.9129      1.00000
    553      -1.8942      1.00000
    554      -1.8838      1.00000
    555      -1.8726      1.00000
    556      -1.8490      1.00000
    557      -1.8216      1.00000
    558      -1.7943      1.00000
    559      -1.7754      1.00000
    560       0.5948      0.00000
    561       3.6594      0.00000
    562       3.8524      0.00000
    563       3.9746      0.00000
    564       4.4703      0.00000
    565       4.6362      0.00000
    566       5.8011      0.00000
    567       6.9670      0.00000
    568       7.0955      0.00000
    569       7.1223      0.00000
    570       7.1338      0.00000
    571       7.2077      0.00000
    572       7.2292      0.00000
    573       7.3083      0.00000
    574       7.3228      0.00000
    575       7.4287      0.00000
    576       7.4978      0.00000
    577       7.5242      0.00000
    578       7.5504      0.00000
    579       7.8949      0.00000
    580       8.2184      0.00000
    581       8.3075      0.00000
    582       8.3380      0.00000
    583       8.3625      0.00000
    584       8.3997      0.00000
    585       8.4122      0.00000
    586       8.4347      0.00000
    587       8.5074      0.00000
    588       8.5249      0.00000
    589       8.5560      0.00000
    590       8.6140      0.00000
    591       8.6518      0.00000
    592       8.7154      0.00000
    593       8.8152      0.00000
    594       8.8337      0.00000
    595       8.8486      0.00000
    596       8.9373      0.00000
    597       8.9709      0.00000
    598       9.0222      0.00000
    599       9.0798      0.00000
    600       9.0971      0.00000
    601       9.1496      0.00000
    602       9.1823      0.00000
    603       9.1981      0.00000
    604       9.2324      0.00000
    605       9.2440      0.00000
    606       9.2591      0.00000
    607       9.2744      0.00000
    608       9.2758      0.00000
    609       9.3117      0.00000
    610       9.3324      0.00000
    611       9.3504      0.00000
    612       9.3641      0.00000
    613       9.3712      0.00000
    614       9.3942      0.00000
    615       9.4115      0.00000
    616       9.4184      0.00000
    617       9.4550      0.00000
    618       9.4652      0.00000
    619       9.4708      0.00000
    620       9.5072      0.00000
    621       9.5287      0.00000
    622       9.5738      0.00000
    623       9.5826      0.00000
    624       9.6047      0.00000
    625       9.6572      0.00000
    626       9.6620      0.00000
    627       9.6748      0.00000
    628       9.7051      0.00000
    629       9.7216      0.00000
    630       9.7477      0.00000
    631       9.7661      0.00000
    632       9.7704      0.00000
    633       9.7903      0.00000
    634       9.8028      0.00000
    635       9.8069      0.00000
    636       9.8134      0.00000
    637       9.8173      0.00000
    638       9.8403      0.00000
    639       9.8487      0.00000
    640       9.8599      0.00000
    641       9.8955      0.00000
    642       9.9165      0.00000
    643       9.9538      0.00000
    644       9.9631      0.00000
    645       9.9877      0.00000
    646      10.0281      0.00000
    647      10.0595      0.00000
    648      10.0779      0.00000
    649      10.1038      0.00000
    650      10.1203      0.00000
    651      10.1538      0.00000
    652      10.1786      0.00000
    653      10.1990      0.00000
    654      10.2256      0.00000
    655      10.2345      0.00000
    656      10.2488      0.00000
    657      10.2915      0.00000
    658      10.3001      0.00000
    659      10.3179      0.00000
    660      10.3375      0.00000
    661      10.3423      0.00000
    662      10.3631      0.00000
    663      10.3733      0.00000
    664      10.3795      0.00000
    665      10.4106      0.00000
    666      10.4169      0.00000
    667      10.4776      0.00000
    668      10.5080      0.00000
    669      10.5258      0.00000
    670      10.5340      0.00000
    671      10.5579      0.00000
    672      10.5767      0.00000
    673      10.5842      0.00000
    674      10.5941      0.00000
    675      10.6045      0.00000
    676      10.6388      0.00000
    677      10.6759      0.00000
    678      10.6933      0.00000
    679      10.7120      0.00000
    680      10.7417      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
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.319  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.271  -0.001  -0.013 -13.303  -0.001  -0.012  -0.000   0.000
 -0.001 -14.288  -0.004  -0.001 -13.318  -0.003  -0.001   0.002
 -0.013  -0.004 -14.292  -0.012  -0.003 -13.322   0.001  -0.002
-13.303  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.318  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.322  -0.011  -0.003 -12.416   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.803   0.077  -0.148  -0.816  -0.081   0.137  -0.021   0.000   0.014  -0.007   0.026  -0.005   0.003
  0.077   2.549  -0.018  -0.081  -0.575   0.013  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.013  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.816  -0.081   0.137   0.838   0.084  -0.125   0.024   0.001  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.575   0.013   0.084   0.611  -0.008   0.056   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.013  -0.539  -0.125  -0.008   0.580  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.021  -0.050   0.047   0.024   0.056  -0.052   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.001   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.007   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.014  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.014  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.108
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.102
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.427   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.466   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.689
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.023   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.693
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.705
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.693
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.692
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.697   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.558   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.725   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.731   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.701   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.288
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.295
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.732   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.339   6.280 873.745



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.132   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.154   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.075
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0418: real time      0.0420
    FORHF :  cpu time    514.3644: real time    516.5077
    FORNL :  cpu time      0.8398: real time      0.8433
    STRESS:  cpu time      2.5242: real time      2.5348
    FORCOR:  cpu time      0.1968: real time      0.1977
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.47422-13353.75697-14538.33581   288.54153  -262.44617   848.56840
  Hartree  8687.85865  9735.84818  8646.37858   179.24017  -189.74540   689.89425
  E(xc)   -3262.52663 -3258.48503 -3261.69857    -0.92879     0.10958     0.37639
  Local   -9994.23678-12206.86211 -9915.71340  -461.97953   452.26953 -1538.10659
  n-local  -527.43899  -577.40619  -540.88396    13.10833    -2.19986    -4.53268
  augment   651.10151   657.08221   651.04518    -4.08497     0.32805    -0.34083
  Kinetic 19632.17483 19646.17661 19617.43469   -11.55367    12.24865     2.41246
  Fock    -3084.93746 -3081.98781 -3084.68584    -0.08107    -1.04634     0.53042
  -------------------------------------------------------------------------------------
  Total     -38.25871   -42.17072   -29.23874     2.26201     9.51804    -1.19818
  in kB     -20.22511   -22.29316   -15.45679     1.19579     5.03162    -0.63340
  external pressure =      -19.33 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
 -----------------------------------------------------------------------------------------------
   0.464E+01 -.547E+01 0.233E+02   -.507E+01 0.571E+01 -.229E+02   0.315E+00 -.175E+00 -.304E+00
   0.176E+01 -.104E+02 0.242E+02   -.210E+01 0.101E+02 -.237E+02   0.244E+00 0.239E+00 -.370E+00
   0.268E+02 -.989E+01 0.314E+02   -.263E+02 0.872E+01 -.309E+02   -.364E+00 0.866E+00 -.411E+00
   0.480E+01 -.822E+01 0.286E+02   -.505E+01 0.787E+01 -.281E+02   0.184E+00 0.254E+00 -.350E+00
   0.398E+01 -.601E+01 0.278E+02   -.426E+01 0.577E+01 -.273E+02   0.208E+00 0.181E+00 -.386E+00
   0.708E+01 -.717E+01 0.233E+02   -.734E+01 0.688E+01 -.228E+02   0.192E+00 0.212E+00 -.336E+00
   -.136E+02 -.125E+02 0.348E+02   0.129E+02 0.120E+02 -.342E+02   0.528E+00 0.339E+00 -.451E+00
   0.287E+01 -.123E+01 0.192E+02   -.324E+01 0.102E+01 -.189E+02   0.270E+00 0.153E+00 -.228E+00
   -.470E+01 0.138E+02 -.286E+02   0.485E+01 -.132E+02 0.280E+02   -.110E+00 -.418E+00 0.418E+00
   -.593E+01 0.488E+01 -.206E+02   0.617E+01 -.462E+01 0.203E+02   -.169E+00 -.189E+00 0.239E+00
   -.700E+00 -.136E+02 -.372E+02   0.115E+01 0.130E+02 0.362E+02   -.330E+00 0.382E+00 0.689E+00
   -.390E+01 0.551E+01 -.251E+02   0.424E+01 -.524E+01 0.247E+02   -.250E+00 -.200E+00 0.331E+00
   -.328E+01 0.876E+01 -.262E+02   0.368E+01 -.838E+01 0.256E+02   -.298E+00 -.285E+00 0.405E+00
   -.607E+01 0.167E+01 -.334E+02   0.652E+01 -.170E+01 0.333E+02   -.329E+00 0.215E-01 0.960E-01
   -.321E+01 0.596E+01 -.275E+02   0.357E+01 -.571E+01 0.269E+02   -.263E+00 -.185E+00 0.466E+00
   -.479E+01 0.428E+01 -.275E+02   0.505E+01 -.400E+01 0.271E+02   -.197E+00 -.204E+00 0.330E+00
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   0.149E+02 0.111E+02 -.147E+03   -.212E+02 -.119E+02 0.171E+03   0.513E+01 0.638E+00 -.193E+02
   0.129E+02 0.862E+01 -.149E+03   -.180E+02 -.939E+01 0.174E+03   0.413E+01 0.615E+00 -.202E+02
   0.962E+01 0.494E+01 -.148E+03   -.143E+02 -.535E+01 0.173E+03   0.378E+01 0.330E+00 -.202E+02
   0.643E+01 0.920E+01 -.147E+03   -.111E+02 -.101E+02 0.172E+03   0.375E+01 0.704E+00 -.202E+02
   0.128E+02 0.124E+02 -.148E+03   -.182E+02 -.135E+02 0.173E+03   0.441E+01 0.901E+00 -.202E+02
   -.306E+01 -.111E+02 0.154E+03   0.883E+01 0.124E+02 -.179E+03   -.468E+01 -.108E+01 0.205E+02
   -.112E+02 -.770E+01 0.146E+03   0.163E+02 0.861E+01 -.171E+03   -.414E+01 -.720E+00 0.203E+02
   -.155E+02 -.912E+01 0.148E+03   0.215E+02 0.884E+01 -.173E+03   -.487E+01 0.237E+00 0.203E+02
   -.127E+02 -.935E+01 0.147E+03   0.182E+02 0.980E+01 -.172E+03   -.447E+01 -.352E+00 0.202E+02
   -.257E+02 -.196E+02 0.153E+03   0.301E+02 0.211E+02 -.179E+03   -.356E+01 -.122E+01 0.204E+02
   -.119E+02 -.708E+01 0.143E+03   0.168E+02 0.794E+01 -.168E+03   -.402E+01 -.692E+00 0.202E+02
   -.143E+02 -.490E+01 0.149E+03   0.195E+02 0.540E+01 -.174E+03   -.426E+01 -.406E+00 0.202E+02
   -.144E+02 -.908E+01 0.147E+03   0.197E+02 0.971E+01 -.172E+03   -.425E+01 -.506E+00 0.202E+02
   -.102E+03 0.390E+02 -.755E+01   0.122E+03 -.454E+02 0.110E+02   -.161E+02 0.522E+01 -.280E+01
   -.107E+03 0.382E+02 -.787E+01   0.127E+03 -.447E+02 0.115E+02   -.162E+02 0.532E+01 -.294E+01
   -.836E+02 0.983E+02 0.305E+02   0.105E+03 -.102E+03 -.273E+02   -.171E+02 0.311E+01 -.264E+01
   -.109E+03 0.449E+02 -.673E+01   0.129E+03 -.518E+02 0.106E+02   -.161E+02 0.555E+01 -.310E+01
   -.109E+03 0.418E+02 -.595E+01   0.129E+03 -.483E+02 0.943E+01   -.162E+02 0.531E+01 -.281E+01
   -.107E+03 0.400E+02 -.831E+01   0.127E+03 -.465E+02 0.117E+02   -.162E+02 0.531E+01 -.275E+01
   -.112E+03 0.408E+02 -.254E+01   0.133E+03 -.475E+02 0.602E+01   -.168E+02 0.548E+01 -.280E+01
   -.106E+03 0.447E+02 -.877E+01   0.126E+03 -.513E+02 0.121E+02   -.163E+02 0.535E+01 -.269E+01
   0.118E+03 -.427E+02 0.176E+02   -.139E+03 0.497E+02 -.208E+02   0.166E+02 -.570E+01 0.257E+01
   0.107E+03 -.348E+02 0.757E+01   -.127E+03 0.411E+02 -.113E+02   0.161E+02 -.513E+01 0.298E+01
   0.106E+03 -.421E+02 0.475E+01   -.126E+03 0.484E+02 -.810E+01   0.162E+02 -.513E+01 0.270E+01
   0.107E+03 -.425E+02 0.499E+01   -.127E+03 0.489E+02 -.847E+01   0.162E+02 -.518E+01 0.281E+01
   0.106E+03 -.433E+02 0.951E+01   -.126E+03 0.498E+02 -.130E+02   0.162E+02 -.532E+01 0.280E+01
   0.104E+03 -.384E+02 0.391E+01   -.123E+03 0.451E+02 -.772E+01   0.160E+02 -.544E+01 0.307E+01
   0.105E+03 -.413E+02 0.652E+01   -.125E+03 0.477E+02 -.101E+02   0.162E+02 -.524E+01 0.287E+01
   0.106E+03 -.440E+02 0.606E+01   -.125E+03 0.507E+02 -.995E+01   0.159E+02 -.546E+01 0.314E+01
   -.706E+02 -.541E+02 0.747E+02   0.848E+02 0.603E+02 -.886E+02   -.115E+02 -.500E+01 0.112E+02
   -.721E+02 -.495E+02 0.736E+02   0.858E+02 0.559E+02 -.871E+02   -.111E+02 -.519E+01 0.110E+02
   -.741E+02 -.452E+02 0.787E+02   0.883E+02 0.540E+02 -.921E+02   -.115E+02 -.717E+01 0.109E+02
   -.748E+02 -.483E+02 0.772E+02   0.885E+02 0.551E+02 -.906E+02   -.111E+02 -.557E+01 0.109E+02
   -.746E+02 -.531E+02 0.722E+02   0.881E+02 0.599E+02 -.851E+02   -.109E+02 -.546E+01 0.105E+02
   -.734E+02 -.485E+02 0.732E+02   0.872E+02 0.551E+02 -.867E+02   -.111E+02 -.534E+01 0.110E+02
   -.716E+02 -.449E+02 0.702E+02   0.855E+02 0.516E+02 -.831E+02   -.113E+02 -.543E+01 0.104E+02
   -.747E+02 -.469E+02 0.738E+02   0.883E+02 0.535E+02 -.874E+02   -.110E+02 -.535E+01 0.110E+02
   0.756E+02 0.484E+02 -.734E+02   -.896E+02 -.550E+02 0.871E+02   0.114E+02 0.533E+01 -.110E+02
   0.888E+02 0.469E+02 -.772E+02   -.103E+03 -.536E+02 0.905E+02   0.116E+02 0.541E+01 -.108E+02
   0.758E+02 0.474E+02 -.753E+02   -.898E+02 -.541E+02 0.888E+02   0.114E+02 0.546E+01 -.109E+02
   0.733E+02 0.497E+02 -.749E+02   -.870E+02 -.570E+02 0.886E+02   0.111E+02 0.591E+01 -.112E+02
   0.717E+02 0.480E+02 -.744E+02   -.855E+02 -.544E+02 0.877E+02   0.112E+02 0.519E+01 -.108E+02
   0.663E+02 0.441E+02 -.808E+02   -.807E+02 -.506E+02 0.953E+02   0.117E+02 0.527E+01 -.117E+02
   0.701E+02 0.463E+02 -.733E+02   -.838E+02 -.528E+02 0.865E+02   0.111E+02 0.523E+01 -.107E+02
   0.738E+02 0.498E+02 -.767E+02   -.876E+02 -.566E+02 0.904E+02   0.112E+02 0.545E+01 -.111E+02
   -.206E+02 -.153E+02 -.589E+01   0.215E+02 0.170E+02 0.672E+01   -.926E+00 -.181E+01 -.833E+00
 -----------------------------------------------------------------------------------------------
   -.847E+00 -.327E+01 0.430E+01   -.192E-12 -.405E-12 -.266E-12   0.135E+01 0.211E+01 -.371E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60543      2.75409      4.92528        -0.003722      0.002550     -0.005892
      1.61420     -1.00578     11.89431        -0.000998     -0.000027      0.000214
      2.00601     10.04743      4.97953        -0.008509      0.006762      0.000192
     -0.17572      6.50435     11.86886        -0.002547     -0.000096     -0.000702
     10.92119      2.64381      4.97670         0.001033     -0.001863      0.000870
      8.94796     -1.00236     11.84803        -0.001986     -0.000094     -0.000640
      9.01063     10.07832      5.01630         0.005888      0.003795     -0.001763
      7.11827      6.52626     11.80285         0.000576     -0.002309      0.003051
     -0.09491      1.27423      1.87377         0.005526     -0.002995      0.002705
     -2.07865     -2.46089      8.83411         0.005542      0.000491     -0.000864
     -1.85992      8.62253      1.83548         0.002644      0.006144      0.004827
     -3.84860      5.08476      8.78811         0.003468      0.001122      0.000040
      7.30262      1.24835      1.89217        -0.001248     -0.003251      0.001463
      5.32769     -2.47969      8.88574        -0.000505     -0.003485     -0.001831
      5.47629      8.72960      1.87896         0.000330     -0.000170      0.001368
      3.47541      5.08348      8.79515        -0.000265      0.000308     -0.000426
      1.87408     -5.24845     12.33849         0.003719      0.000968      0.002582
      2.03232      5.94782      5.46593         0.001707      0.010157      0.005253
      0.05389      2.30161     12.34100        -0.000952     -0.001382     -0.002713
     11.16729     -1.59404      5.45730        -0.000177      0.000440      0.002081
      9.18055     -5.23467     12.34181         0.002539     -0.000105     -0.000310
      9.35999      5.93272      5.46014        -0.000865     -0.002375     -0.003093
      7.37678      2.28609     12.34071        -0.001214     -0.001315      0.000403
     -0.29434      5.43588      1.40853        -0.001570      0.001770     -0.003140
     -2.27708      1.81411      8.30075         0.001886      0.002194      0.000523
     -2.11612     13.01640      1.36127         0.000154      0.001660     -0.001943
     -4.09337      9.29869      8.31221         0.000964     -0.001096     -0.000505
      7.02186      5.43787      1.42487         0.000378     -0.003179     -0.000006
      5.04464      1.78300      8.30061         0.001376      0.000046      0.000116
      5.22358     12.95587      1.41664        -0.003169      0.000059     -0.001267
      3.23943      9.32074      8.29424         0.001403      0.002137     -0.000351
      3.83211      5.41009      1.16459        -0.000801      0.000185     -0.001577
      1.84784      1.77343      8.05141        -0.001138      0.000134     -0.004149
      2.02249     12.90081      1.17818        -0.012437     -0.000648      0.003488
      0.03667      9.30487      8.02322         0.004432      0.000052     -0.000775
     11.15901      5.38614      1.17430        -0.007778      0.003008     -0.003988
      9.18678      1.74360      8.06522         0.004007      0.007254      0.002154
      9.34115     12.91220      1.16840         0.004324     -0.001910     -0.000612
      7.36641      9.24557      8.07556        -0.007223      0.005283      0.012716
     -0.32111     -1.49605      5.75403         0.008942      0.005996     -0.003678
     -2.27257     -5.17036     12.56241         0.009479      0.019371     -0.010498
     -2.09584      5.98020      5.70452         0.011529      0.003004      0.007377
     -4.07795      2.33420     12.58061         0.000569     -0.004504     -0.000720
      7.13102     -1.53936      5.71735         0.000816     -0.003413      0.008093
      5.05717     -5.18154     12.58363         0.000105      0.003415     -0.000902
      5.22938      5.98282      5.71619         0.000311     -0.006632     -0.001429
      3.24539      2.34353     12.58580        -0.001774     -0.004339     -0.001532
      3.78797      2.45150      1.03497        -0.001277     -0.004158      0.001143
      1.71183     -1.22698      8.04142         0.000042      0.001247      0.002101
      1.96573      9.92914      1.07339         0.001696     -0.002113     -0.005408
     -0.02141      6.30274      7.94930        -0.015470      0.000265      0.016954
     11.10642      2.40618      1.07941        -0.005688      0.004803      0.000464
      9.16578     -1.23892      7.97801        -0.002567     -0.007079      0.009487
      9.30600      9.92717      1.07651        -0.005222     -0.008424      0.002303
      7.31724      6.26860      7.95603         0.004070     -0.006797     -0.001508
     -0.23166      1.47364      5.80838        -0.018716      0.002341      0.014606
     -2.21827     -2.19278     12.67123         0.010462     -0.024550     -0.016959
     -2.05979      8.95573      5.81744         0.003776      0.019986      0.003585
     -4.01744      5.31269     12.67301        -0.010079     -0.002851      0.002334
      7.08947      1.44105      5.81650        -0.000244      0.001100     -0.001087
      5.09826     -2.20224     12.69096         0.006410      0.001090      0.006095
      5.30049      8.96299      5.81112        -0.041547     -0.006316      0.035466
      3.29071      5.32367     12.67562        -0.003633     -0.007941      0.007766
      3.62215     -0.15391      2.65592        -0.018539      0.006017     -0.005428
      1.63495     -3.84995      9.63551         0.005201     -0.007846      0.004173
      1.82809      7.31701      2.73525         0.000985      0.002892      0.002892
     -0.14816      3.69851      9.61872         0.002286      0.005871     -0.001517
     10.95309     -0.20666      2.74368        -0.001451      0.001372     -0.002576
      8.97539     -3.85437      9.63112        -0.012723     -0.000669      0.003048
      9.16276      7.31238      2.73912         0.003974     -0.008994     -0.002785
      7.18090      3.65698      9.62314         0.000064     -0.002753      0.001174
     -0.09146      4.07126      4.13333        -0.006921     -0.003383      0.001621
     -2.07301      0.42370     11.01420         0.004457     -0.001907      0.000644
     -2.06588     11.53167      4.09780         0.002363      0.004390     -0.003527
     -3.87112      7.92546     11.02053        -0.013075      0.008510      0.011856
      7.22313      4.05709      4.14879        -0.001680     -0.004377     -0.001707
      5.23852      0.41357     11.02396        -0.001906     -0.004940     -0.002158
      5.48162     11.56166      4.12146        -0.010459      0.002008      0.011758
      3.45014      7.93536     11.01103         0.004761      0.007535     -0.008278
     -1.82305     -1.98402      5.84268        -0.008026     -0.002100     -0.000108
     -3.79692     -5.61575     12.70900        -0.009561     -0.003189      0.002492
     -3.62209      5.54345      5.83467        -0.005268     -0.000460     -0.001651
     -5.60507      1.89357     12.71669        -0.001340     -0.001043     -0.001705
      5.61062     -2.03671      5.87021         0.005134      0.005230      0.003971
      3.53670     -5.64173     12.72562         0.000890     -0.003066     -0.001443
      3.69854      5.55243      5.85018        -0.000026      0.000429     -0.001087
      1.71831      1.90656     12.73559         0.003059     -0.001128      0.001146
      5.35972      5.84982      1.03570        -0.001982      0.000547     -0.000053
      3.38121      2.18265      7.91356        -0.001123     -0.000435     -0.002448
      3.54782     13.34189      1.06100         0.007913     -0.000413     -0.001240
      1.57329      9.71441      7.88866        -0.003855     -0.001690      0.001883
     12.68685      5.82739      1.03073         0.005705      0.001382     -0.001062
     10.70688      2.19983      7.90836        -0.002972      0.001422     -0.000210
     10.86650     13.36318      1.02231        -0.008907      0.000759     -0.004559
      8.89131      9.68955      7.93660         0.000399     -0.001770      0.000167
      3.93204      1.39007      2.25402        -0.000913     -0.000467     -0.001335
      1.81913     -2.25279      9.28148        -0.009679      0.004308      0.003631
      2.09311      8.88336      2.31034         0.000041     -0.003840      0.001078
      0.10244      5.27340      9.20229        -0.000676      0.002869     -0.003608
     11.22001      1.35944      2.31745         0.000462     -0.004035      0.002317
      9.27331     -2.29139      9.20990         0.004815      0.005765     -0.000995
      9.42217      8.88112      2.31559        -0.001560      0.005113     -0.003075
      7.45048      5.21901      9.18752         0.002131      0.006226     -0.002526
     -0.35388      2.50508      4.56231         0.000357      0.007990     -0.006059
     -2.33933     -1.14365     11.43776        -0.000499      0.005771     -0.002932
     -2.23301     10.00250      4.55735         0.002407      0.002815      0.002597
     -4.14284      6.36104     11.44326         0.000950     -0.000046     -0.003151
      6.96020      2.49069      4.58315         0.002427     -0.003844      0.002615
      4.97327     -1.15132     11.45783        -0.002518      0.002946     -0.001452
      5.18813     10.00402      4.56555         0.003568      0.007621     -0.011409
      3.17985      6.37009     11.43720        -0.001792     -0.004728     -0.000261
      5.05320      2.38266      0.08935         0.007435     -0.000793     -0.001727
      2.98028     -1.42303      7.08337        -0.000018     -0.006529      0.009098
      3.22426      9.87442      0.10993        -0.003823      0.001972      0.002378
      1.24024      6.22575      6.99060         0.012980      0.000665     -0.010875
     12.36954      2.32257      0.12144         0.006286     -0.002452     -0.000216
     10.40883     -1.33058      6.99955         0.007874      0.000076     -0.001087
     10.57319      9.84695      0.12390         0.003218     -0.002091     -0.004313
      8.57205      6.20949      6.98747        -0.003091     -0.001121      0.004103
     -1.48796      1.54904      6.77120         0.006913      0.003066     -0.010768
     -3.47508     -2.12439     13.63687        -0.009768      0.002660      0.005719
     -3.31312      9.03445      6.77525         0.000380     -0.001509     -0.000734
     -5.28528      5.38499     13.62676         0.004560     -0.003889     -0.011533
      5.81331      1.47324      6.76336        -0.000699     -0.002845      0.001870
      3.84093     -2.13658     13.65485        -0.003317     -0.002023      0.000850
      4.03078      9.05668      6.76184         0.028174     -0.002257     -0.023043
      2.02739      5.40539     13.63342         0.000446     -0.000668      0.000095
      4.83644     -1.09211      2.12859         0.007242     -0.009596     -0.009212
      2.88592     -4.65727      8.96106        -0.007369      0.008150      0.004242
      3.05965      6.45434      2.11195         0.002845     -0.002711     -0.000071
      1.08787      2.84482      8.97873         0.001861      0.001770     -0.000214
     12.18369     -1.07842      2.12468        -0.002453     -0.001799      0.000323
     10.19691     -4.74240      9.01968         0.013670     -0.016390     -0.007375
     10.39925      6.44590      2.12015        -0.003608      0.002668      0.002144
      8.41730      2.78221      9.02168         0.002569     -0.004649      0.001152
     -1.32293      4.94260      4.74994         0.000537      0.001855     -0.004961
     -3.30803      1.28496     11.63750        -0.002093      0.002494     -0.000937
      0.49864     -2.55111      4.82684        -0.004382      0.004802     -0.001168
     -5.10158      8.80794     11.62765         0.011110     -0.009294     -0.007837
      5.98913      4.92460      4.77039        -0.002863      0.000869      0.003468
      4.00927      1.28916     11.63941        -0.005449      0.005379      0.003551
      4.28170     12.46202      4.75571         0.009356     -0.008687     -0.005523
      2.22812      8.81311     11.63366         0.006043     -0.000135     -0.003444
      3.64658     -0.16084      4.26947        -0.009960     -0.006267      0.001206
      1.75186     -3.92302     11.22346         0.000909      0.001786     -0.001116
      1.91885      7.27529      4.33528        -0.000531     -0.000087     -0.000345
     -0.05450      3.63421     11.21569         0.002232     -0.000234      0.002817
     11.03293     -0.25972      4.34263        -0.001967     -0.001388      0.001680
      9.04292     -3.89747     11.22885        -0.001328     -0.002389      0.006453
      9.24408      7.26616      4.33839        -0.000759     -0.000759      0.002036
      7.24797      3.62030     11.22234        -0.002065     -0.000424      0.001739
     -0.17158      4.10893      2.53467         0.000349      0.000840     -0.001468
     -2.15354      0.47762      9.41640         0.002177      0.001185     -0.004397
     -1.96525     11.69613      2.53612         0.002738      0.005085      0.002974
     -3.95032      7.96438      9.42227         0.001868     -0.001407     -0.008144
      7.13368      4.10534      2.55028        -0.000711     -0.001280     -0.000337
      5.15363      0.45042      9.42375        -0.001386      0.000814      0.000118
      5.37691     11.61136      2.52633         0.002082      0.000181     -0.006086
      3.36028      7.98819      9.41213         0.001998     -0.003816      0.006923
      3.67048      3.90393      1.75365         0.002585      0.001560      0.000510
      1.66843      0.26902      8.65528         0.000149     -0.000516     -0.002399
      1.84408     11.39786      1.77219        -0.000938      0.002823      0.001523
     -0.15376      7.79508      8.59230        -0.001826     -0.000261      0.000551
     11.00240      3.87943      1.76446         0.001537     -0.004207      0.000452
      9.05705      0.23353      8.65672         0.004855     -0.000594      0.003413
      9.20876     11.40312      1.76017        -0.000245      0.013107      0.000387
      7.20303      7.73609      8.65351        -0.000415      0.001792     -0.000693
     -0.12971     -0.01181      5.14027        -0.000461     -0.002470     -0.001982
     -2.11408     -3.66172     11.97246        -0.001956      0.003986      0.005582
     -1.92510      7.49736      5.12772        -0.001667     -0.007073     -0.004986
     -3.90753      3.84081     11.99376        -0.002073      0.004466     -0.005438
      7.21808     -0.03165      5.12509         0.005325      0.003517      0.001135
      5.20561     -3.67180     11.99588         0.001154     -0.001828      0.000145
      5.39929      7.49024      5.13053         0.006084     -0.002081     -0.000479
      3.40222      3.85016     11.99416        -0.002556      0.001807     -0.000598
      1.31371      4.54012      4.72706        -0.002348      0.000871     -0.000103
     -0.66975      0.89185     11.61157        -0.000615      0.002761     -0.001519
     -0.49841     11.95555      4.63030        -0.000994      0.007759      0.010363
     -2.46462      8.37976     11.62135         0.001685     -0.002537     -0.001634
      8.63075      4.52423      4.73458         0.005491      0.002006      0.001264
      6.64727      0.87963     11.61008         0.001407      0.000677      0.001158
      6.89042     12.01375      4.71521         0.005626      0.001820      0.001969
      4.86066      8.39491     11.59975         0.000785     -0.004468      0.000378
      2.21070     -0.61707      2.08527         0.002269      0.005496     -0.009519
      0.23901     -4.33290      9.03750        -0.002997     -0.003646      0.001031
      0.42086      6.84761      2.14779        -0.002661     -0.001946     -0.001592
     -1.55329      3.22423      9.03095        -0.001523     -0.003363      0.000041
      9.54667     -0.67272      2.15185         0.000745     -0.002080      0.001353
      7.56689     -4.30465      9.02610         0.002082     -0.000219      0.001642
      7.75673      6.84371      2.15077        -0.000299     -0.000753      0.000523
      5.78107      3.18882      9.01701        -0.002410     -0.001355     -0.002050
      1.17304      1.77503      6.56938         0.002771      0.000948      0.003213
     -0.81859     -1.88263     13.44216         0.003236      0.002151      0.005162
     -0.65814      9.35969      6.53777        -0.002658     -0.001958     -0.002012
     -2.62709      5.62741     13.45747        -0.001653     -0.002079     -0.001701
      8.47818      1.75740      6.59695         0.000001     -0.002575      0.000473
      6.50009     -1.89533     13.45698        -0.001438     -0.002131      0.001685
      6.69143      9.27204      6.59031         0.006119      0.002276     -0.001098
      4.68596      5.63073     13.45253        -0.004111      0.001379     -0.001575
      2.38659      2.12912      0.28079         0.006601      0.000335      0.002884
      0.33409     -1.52502      7.23966        -0.001505      0.001799     -0.003262
      0.56607      9.61391      0.30717        -0.000695     -0.000541     -0.004519
     -1.41520      5.96140      7.18267        -0.000196      0.003024     -0.006088
      9.70914      2.10415      0.30498         0.004810     -0.000147      0.001947
      7.77287     -1.54809      7.20325         0.006938     -0.003590      0.000540
      7.90851      9.62610      0.30300        -0.002055      0.001263     -0.001856
      5.91404      5.95819      7.19348         0.001607     -0.004349      0.002597
      3.92869     -1.41216      5.54104         0.002534      0.003925      0.004906
 -----------------------------------------------------------------------------------
    total drift:                                0.000600     -0.009572      0.008485


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10047920 eV

  energy  without entropy=    -2090.10047920  energy(sigma->0) =    -2090.10047920

 d Force = 0.6231996E-04[-0.713E-04, 0.196E-03]  d Energy = 0.4938923E-04 0.129E-04
 d Force = 0.7524843E-01[ 0.749E-01, 0.756E-01]  d Ewald  = 0.7524775E-01 0.678E-06


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


    POTLOK:  cpu time      2.8966: real time      2.9077


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.872E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2249
 eigenvalue spectrum of G is  0.2249


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


    WAVPRE:  cpu time      0.0741: real time      0.0810
    FEWALD:  cpu time      0.0114: real time      0.0115

 real space projection operators:
  total allocation   :      20742.23 KBytes
  max/ min on nodes  :       1240.91        469.41

    ORTHCH:  cpu time      0.5858: real time      0.5885
    POTLOK:  cpu time      2.8918: real time      2.9035
    EDDIAG:  cpu time    280.2498: real time    281.5204
    CHARGE:  cpu time      0.1761: real time      0.1769
 writing wavefunctions
     LOOP+:  cpu time   5812.7653: real time   5848.5341


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




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


    POTLOK:  cpu time      0.1822: real time      0.1833
    SETDIJ:  cpu time      2.6977: real time      2.7101
    TRIAL :  cpu time    281.6420: real time    283.0764
    CORREC:  cpu time    304.9059: real time    306.3678
    CHARGE:  cpu time      0.1718: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time    589.6105: real time    592.5210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6327778E-03  (-0.6123024E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158646 magnetization       3.7736782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.97092005
  -Hartree energ DENC   =    -27070.05339930
  -exchange      EXHF   =      4802.81243424
  -V(xc)+E(xc)   XCENC  =      1968.66642264
  PAW double counting   =    319000.76174261  -318123.16903941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92480533
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.09984550 eV

  energy without entropy =    -2090.09984550  energy(sigma->0) =    -2090.09984550
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1860: real time      0.1869
    SETDIJ:  cpu time      2.6925: real time      2.7025
    TRIAL :  cpu time    278.3460: real time    279.6720
    CORREC:  cpu time    292.0815: real time    293.4918
    CHARGE:  cpu time      0.1740: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    573.4900: real time    576.2401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6123826E-03  (-0.1050622E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160101 magnetization       3.7736770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.97092005
  -Hartree energ DENC   =    -27069.98152620
  -exchange      EXHF   =      4802.80895117
  -V(xc)+E(xc)   XCENC  =      1968.66477316
  PAW double counting   =    318996.71318274  -318119.12061802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.99201979
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10045789 eV

  energy without entropy =    -2090.10045789  energy(sigma->0) =    -2090.10045789
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1845: real time      0.1854
    SETDIJ:  cpu time      2.6990: real time      2.7110
    TRIAL :  cpu time    350.8145: real time    352.7494
    CORREC:  cpu time    353.0172: real time    360.3413
    CHARGE:  cpu time      0.1730: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    706.9001: real time    716.1756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050615E-03  (-0.2165968E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160259 magnetization       3.7736829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.97092005
  -Hartree energ DENC   =    -27070.02466948
  -exchange      EXHF   =      4802.81240078
  -V(xc)+E(xc)   XCENC  =      1968.66645065
  PAW double counting   =    318998.85295645  -318121.26027469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.95422570
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10056295 eV

  energy without entropy =    -2090.10056295  energy(sigma->0) =    -2090.10056295
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2019: real time      0.2030
    SETDIJ:  cpu time      2.6956: real time      2.7068
    TRIAL :  cpu time    391.5090: real time    393.5380
    CORREC:  cpu time    337.7660: real time    339.5121
    CHARGE:  cpu time      0.1772: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time    732.3507: real time    736.1509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2165174E-04  (-0.4889608E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159942 magnetization       3.7736822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.97092005
  -Hartree energ DENC   =    -27070.01932285
  -exchange      EXHF   =      4802.81167277
  -V(xc)+E(xc)   XCENC  =      1968.66615526
  PAW double counting   =    318999.49275881  -318121.90052014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.95812749
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10058460 eV

  energy without entropy =    -2090.10058460  energy(sigma->0) =    -2090.10058460
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2022: real time      0.2033
    SETDIJ:  cpu time      2.6874: real time      2.6984
    TRIAL :  cpu time    283.6176: real time    284.9437
    CORREC:  cpu time    284.9419: real time    286.2761
    CHARGE:  cpu time      0.1758: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    571.6258: real time    574.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4890741E-05  (-0.1455338E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159890 magnetization       3.7736798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.97092005
  -Hartree energ DENC   =    -27070.01569133
  -exchange      EXHF   =      4802.81127685
  -V(xc)+E(xc)   XCENC  =      1968.66597351
  PAW double counting   =    318999.13531152  -318121.54301361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.96124548
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10058949 eV

  energy without entropy =    -2090.10058949  energy(sigma->0) =    -2090.10058949
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2012: real time      0.2023
    SETDIJ:  cpu time      2.6930: real time      2.7040
    TRIAL :  cpu time    375.6665: real time    377.5030
    CORREC:  cpu time    348.0628: real time    349.7423
    CHARGE:  cpu time      1.3131: real time      1.3192
    --------------------------------------------
      LOOP:  cpu time    727.9375: real time    731.4808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456975E-05  (-0.4839849E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159979 magnetization       3.7736805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.97092005
  -Hartree energ DENC   =    -27070.01699586
  -exchange      EXHF   =      4802.81137186
  -V(xc)+E(xc)   XCENC  =      1968.66601481
  PAW double counting   =    318998.81265524  -318121.22027498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.96016107
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10059095 eV

  energy without entropy =    -2090.10059095  energy(sigma->0) =    -2090.10059095
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2074: real time      0.2086
    SETDIJ:  cpu time      2.6880: real time      2.6993
    TRIAL :  cpu time    284.9355: real time    286.2730
    CORREC:  cpu time    286.6293: real time    287.9751
    EDDIAG:  cpu time    283.7572: real time    285.0966
    CHARGE:  cpu time      0.1795: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time    858.4501: real time    862.4988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4838585E-06  (-0.2081694E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9160021 magnetization       3.7736819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42428.97092005
  -Hartree energ DENC   =    -27070.01817462
  -exchange      EXHF   =      4802.81151862
  -V(xc)+E(xc)   XCENC  =      1968.66606018
  PAW double counting   =    318998.82334442  -318121.23100404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.95908756
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10059143 eV

  energy without entropy =    -2090.10059143  energy(sigma->0) =    -2090.10059143
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9347


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2417       2  -5.0962       3  -5.3167       4  -5.1160       5  -5.1445
       6  -5.1421       7  -5.1872       8  -5.1644       9  -5.1566      10  -5.1614
      11  -5.2932      12  -5.1104      13  -5.1632      14  -5.2351      15  -5.1365
      16  -5.1514      17 -70.6562      18 -70.7728      19 -70.7215      20 -70.7575
      21 -70.7367      22 -70.7337      23 -70.7197      24 -70.7599      25 -70.7106
      26 -71.0875      27 -70.7653      28 -70.7313      29 -70.7542      30 -70.7685
      31 -70.8287      32 -81.9795      33 -82.0578      34 -82.0754      35 -82.1275
      36 -81.9960      37 -81.9853      38 -82.0228      39 -82.0227      40 -82.2827
      41 -81.9887      42 -82.0344      43 -81.9708      44 -82.1371      45 -81.9735
      46 -82.0089      47 -81.9624      48 -81.9677      49 -82.2397      50 -81.9916
      51 -82.0073      52 -81.9791      53 -81.9882      54 -81.9793      55 -81.9743
      56 -82.0227      57 -81.9738      58 -82.3053      59 -82.0151      60 -82.0520
      61 -81.9616      62 -82.0587      63 -81.9632      64 -81.9350      65 -81.6681
      66 -81.6693      67 -81.6424      68 -81.6411      69 -81.6733      70 -81.6411
      71 -81.6175      72 -81.6632      73 -81.5926      74 -82.9184      75 -81.6330
      76 -81.6560      77 -81.6237      78 -81.7080      79 -81.6317      80 -63.5420
      81 -63.4137      82 -63.4286      83 -63.4076      84 -63.9779      85 -63.4052
      86 -63.4460      87 -63.3811      88 -63.4136      89 -63.4483      90 -63.4558
      91 -63.5077      92 -63.4396      93 -63.3919      94 -63.5508      95 -63.4520
      96 -64.3964      97 -64.3651      98 -64.2680      99 -64.2384     100 -64.2413
     101 -64.2801     102 -64.2418     103 -64.2299     104 -64.2696     105 -64.2134
     106 -65.0610     107 -64.2464     108 -64.2724     109 -64.2301     110 -64.3429
     111 -64.2282     112 -63.3187     113 -64.0988     114 -63.3161     115 -63.3397
     116 -63.3339     117 -63.3594     118 -63.3208     119 -63.3212     120 -63.3314
     121 -63.3278     122 -63.4921     123 -63.4543     124 -63.4064     125 -63.2980
     126 -63.4270     127 -63.3134     128 -64.3516     129 -64.2136     130 -64.1441
     131 -64.1570     132 -64.1381     133 -64.1681     134 -64.1416     135 -64.1096
     136 -64.1575     137 -64.0942     138 -64.9547     139 -64.1299     140 -64.1525
     141 -64.1041     142 -64.2692     143 -64.1159     144 -63.9374     145 -63.0834
     146 -63.1610     147 -63.0820     148 -63.1200     149 -63.1017     150 -63.1122
     151 -63.0767     152 -63.1268     153 -63.0577     154 -64.2472     155 -63.0996
     156 -63.1051     157 -63.0989     158 -63.1593     159 -63.1161     160 -64.1502
     161 -64.3209     162 -64.1889     163 -64.1850     164 -64.1280     165 -64.1506
     166 -64.1527     167 -64.1499     168 -64.2894     169 -64.1240     170 -64.2950
     171 -64.1398     172 -64.2606     173 -64.1279     174 -64.1735     175 -64.1031
     176 -63.1310     177 -63.0514     178 -66.8784     179 -63.0984     180 -63.0992
     181 -63.0712     182 -63.1681     183 -63.0906     184 -63.4038     185 -63.1394
     186 -63.1363     187 -63.0710     188 -63.0924     189 -63.1566     190 -63.0828
     191 -63.0994     192 -64.2632     193 -64.2144     194 -64.4387     195 -64.2686
     196 -64.2473     197 -64.1982     198 -64.2984     199 -64.2166     200 -64.2269
     201 -64.4890     202 -64.2181     203 -64.2219     204 -64.2133     205 -64.3043
     206 -64.2004     207 -64.2165     208 -42.8169



 E-fermi :  -1.4985     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.9045024788

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6802      1.00000
      2     -23.8249      1.00000
      3     -23.7279      1.00000
      4     -23.7115      1.00000
      5     -23.7047      1.00000
      6     -23.6435      1.00000
      7     -23.5781      1.00000
      8     -23.5480      1.00000
      9     -23.5046      1.00000
     10     -23.4548      1.00000
     11     -23.3446      1.00000
     12     -23.3295      1.00000
     13     -23.2991      1.00000
     14     -23.2531      1.00000
     15     -23.2292      1.00000
     16     -23.2248      1.00000
     17     -23.1838      1.00000
     18     -23.1717      1.00000
     19     -23.0696      1.00000
     20     -23.0248      1.00000
     21     -23.0098      1.00000
     22     -22.9988      1.00000
     23     -22.9760      1.00000
     24     -22.9533      1.00000
     25     -22.9482      1.00000
     26     -22.9399      1.00000
     27     -22.9247      1.00000
     28     -22.9037      1.00000
     29     -22.8844      1.00000
     30     -22.6900      1.00000
     31     -22.5911      1.00000
     32     -22.5814      1.00000
     33     -22.5605      1.00000
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    623       9.5640      0.00000
    624       9.5901      0.00000
    625       9.6353      0.00000
    626       9.6433      0.00000
    627       9.6477      0.00000
    628       9.6737      0.00000
    629       9.6982      0.00000
    630       9.7241      0.00000
    631       9.7464      0.00000
    632       9.7528      0.00000
    633       9.7634      0.00000
    634       9.7777      0.00000
    635       9.7880      0.00000
    636       9.7970      0.00000
    637       9.8030      0.00000
    638       9.8203      0.00000
    639       9.8263      0.00000
    640       9.8366      0.00000
    641       9.8691      0.00000
    642       9.8984      0.00000
    643       9.9406      0.00000
    644       9.9477      0.00000
    645       9.9639      0.00000
    646       9.9893      0.00000
    647      10.0206      0.00000
    648      10.0516      0.00000
    649      10.0864      0.00000
    650      10.1029      0.00000
    651      10.1245      0.00000
    652      10.1590      0.00000
    653      10.1743      0.00000
    654      10.2014      0.00000
    655      10.2110      0.00000
    656      10.2257      0.00000
    657      10.2728      0.00000
    658      10.2837      0.00000
    659      10.3032      0.00000
    660      10.3079      0.00000
    661      10.3243      0.00000
    662      10.3386      0.00000
    663      10.3593      0.00000
    664      10.3633      0.00000
    665      10.3922      0.00000
    666      10.3999      0.00000
    667      10.4589      0.00000
    668      10.4771      0.00000
    669      10.4933      0.00000
    670      10.5102      0.00000
    671      10.5275      0.00000
    672      10.5401      0.00000
    673      10.5651      0.00000
    674      10.5807      0.00000
    675      10.5942      0.00000
    676      10.6233      0.00000
    677      10.6576      0.00000
    678      10.6791      0.00000
    679      10.7136      0.00000
    680      10.7274      0.00000
 Fermi energy:        -1.4984899215

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0161      1.00000
      2     -23.7138      1.00000
      3     -23.7066      1.00000
      4     -23.6930      1.00000
      5     -23.6387      1.00000
      6     -23.5730      1.00000
      7     -23.5634      1.00000
      8     -23.5417      1.00000
      9     -23.4992      1.00000
     10     -23.3200      1.00000
     11     -23.3058      1.00000
     12     -23.2870      1.00000
     13     -23.2447      1.00000
     14     -23.2236      1.00000
     15     -23.2175      1.00000
     16     -23.1791      1.00000
     17     -23.1547      1.00000
     18     -23.0829      1.00000
     19     -23.0062      1.00000
     20     -22.9981      1.00000
     21     -22.9864      1.00000
     22     -22.9615      1.00000
     23     -22.9467      1.00000
     24     -22.9384      1.00000
     25     -22.9347      1.00000
     26     -22.9191      1.00000
     27     -22.8988      1.00000
     28     -22.8794      1.00000
     29     -22.7354      1.00000
     30     -22.5672      1.00000
     31     -22.5575      1.00000
     32     -22.5453      1.00000
     33     -22.4860      1.00000
     34     -22.4464      1.00000
     35     -22.3717      1.00000
     36     -22.3663      1.00000
     37     -22.3285      1.00000
     38     -22.3108      1.00000
     39     -22.2905      1.00000
     40     -22.2845      1.00000
     41     -22.2703      1.00000
     42     -22.2578      1.00000
     43     -22.2424      1.00000
     44     -22.2116      1.00000
     45     -22.0913      1.00000
     46     -22.0543      1.00000
     47     -21.9372      1.00000
     48     -21.8873      1.00000
     49     -21.8743      1.00000
     50     -21.8598      1.00000
     51     -21.8478      1.00000
     52     -21.8396      1.00000
     53     -21.8104      1.00000
     54     -21.8010      1.00000
     55     -21.7839      1.00000
     56     -21.7793      1.00000
     57     -21.7777      1.00000
     58     -21.7695      1.00000
     59     -21.7667      1.00000
     60     -21.7660      1.00000
     61     -21.7606      1.00000
     62     -21.7602      1.00000
     63     -21.7471      1.00000
     64     -21.7452      1.00000
     65     -21.7353      1.00000
     66     -21.6727      1.00000
     67     -21.6144      1.00000
     68     -21.4983      1.00000
     69     -21.4912      1.00000
     70     -21.4772      1.00000
     71     -21.4321      1.00000
     72     -21.4267      1.00000
     73     -21.4006      1.00000
     74     -21.3784      1.00000
     75     -21.3693      1.00000
     76     -21.3457      1.00000
     77     -21.3370      1.00000
     78     -21.3176      1.00000
     79     -21.3114      1.00000
     80     -21.2977      1.00000
     81     -21.2842      1.00000
     82     -21.2620      1.00000
     83     -21.2425      1.00000
     84     -21.2186      1.00000
     85     -21.1615      1.00000
     86     -21.1412      1.00000
     87     -21.0946      1.00000
     88     -21.0909      1.00000
     89     -21.0821      1.00000
     90     -21.0588      1.00000
     91     -21.0545      1.00000
     92     -21.0509      1.00000
     93     -21.0139      1.00000
     94     -21.0114      1.00000
     95     -20.9987      1.00000
     96     -20.9960      1.00000
     97     -20.9756      1.00000
     98     -20.9653      1.00000
     99     -20.9544      1.00000
    100     -20.9525      1.00000
    101     -20.9411      1.00000
    102     -20.9345      1.00000
    103     -20.9262      1.00000
    104     -20.9203      1.00000
    105     -20.9123      1.00000
    106     -20.9066      1.00000
    107     -20.8920      1.00000
    108     -20.8892      1.00000
    109     -20.8879      1.00000
    110     -20.8823      1.00000
    111     -20.8775      1.00000
    112     -20.8735      1.00000
    113     -20.8450      1.00000
    114     -20.8375      1.00000
    115     -20.7411      1.00000
    116     -20.7313      1.00000
    117     -20.7251      1.00000
    118     -20.7127      1.00000
    119     -20.6883      1.00000
    120     -20.6809      1.00000
    121     -20.6582      1.00000
    122     -20.5612      1.00000
    123     -20.5543      1.00000
    124     -20.5424      1.00000
    125     -20.5348      1.00000
    126     -20.5192      1.00000
    127     -20.5042      1.00000
    128     -20.4832      1.00000
    129     -13.6086      1.00000
    130     -13.5734      1.00000
    131     -13.5619      1.00000
    132     -13.5449      1.00000
    133     -13.5426      1.00000
    134     -13.5143      1.00000
    135     -13.5128      1.00000
    136     -13.5043      1.00000
    137     -13.4887      1.00000
    138     -13.4877      1.00000
    139     -13.4851      1.00000
    140     -13.4560      1.00000
    141     -13.4493      1.00000
    142     -13.4468      1.00000
    143     -13.4466      1.00000
    144     -13.4417      1.00000
    145     -13.4401      1.00000
    146     -13.4346      1.00000
    147     -13.4276      1.00000
    148     -13.4218      1.00000
    149     -13.4203      1.00000
    150     -13.4188      1.00000
    151     -13.4170      1.00000
    152     -13.4164      1.00000
    153     -13.4136      1.00000
    154     -13.4075      1.00000
    155     -13.4010      1.00000
    156     -13.3979      1.00000
    157     -13.3954      1.00000
    158     -13.3945      1.00000
    159     -13.3940      1.00000
    160     -13.3880      1.00000
    161     -13.3861      1.00000
    162     -13.3753      1.00000
    163     -13.3737      1.00000
    164     -13.3715      1.00000
    165     -13.3657      1.00000
    166     -13.3643      1.00000
    167     -13.3636      1.00000
    168     -13.3619      1.00000
    169     -13.3552      1.00000
    170     -13.3547      1.00000
    171     -13.3491      1.00000
    172     -13.3448      1.00000
    173     -13.3416      1.00000
    174     -13.3224      1.00000
    175     -13.3150      1.00000
    176     -13.3044      1.00000
    177     -11.6731      1.00000
    178     -11.4560      1.00000
    179     -11.3839      1.00000
    180     -11.2960      1.00000
    181     -11.0391      1.00000
    182     -10.9731      1.00000
    183     -10.8921      1.00000
    184     -10.8452      1.00000
    185     -10.7630      1.00000
    186     -10.7471      1.00000
    187     -10.6935      1.00000
    188     -10.6542      1.00000
    189     -10.6221      1.00000
    190     -10.5888      1.00000
    191     -10.5505      1.00000
    192     -10.4650      1.00000
    193     -10.2107      1.00000
    194     -10.1276      1.00000
    195     -10.1078      1.00000
    196     -10.0553      1.00000
    197     -10.0286      1.00000
    198      -9.9826      1.00000
    199      -9.9589      1.00000
    200      -9.8827      1.00000
    201      -9.8517      1.00000
    202      -9.8028      1.00000
    203      -9.7739      1.00000
    204      -9.7167      1.00000
    205      -9.2595      1.00000
    206      -9.1205      1.00000
    207      -8.9958      1.00000
    208      -8.9381      1.00000
    209      -8.9015      1.00000
    210      -8.8492      1.00000
    211      -8.8398      1.00000
    212      -8.8220      1.00000
    213      -8.8016      1.00000
    214      -8.7873      1.00000
    215      -8.7662      1.00000
    216      -8.6743      1.00000
    217      -8.5768      1.00000
    218      -8.4678      1.00000
    219      -8.4088      1.00000
    220      -8.3814      1.00000
    221      -8.2567      1.00000
    222      -8.1984      1.00000
    223      -8.1466      1.00000
    224      -8.0360      1.00000
    225      -8.0017      1.00000
    226      -7.9948      1.00000
    227      -7.9694      1.00000
    228      -7.9433      1.00000
    229      -7.9321      1.00000
    230      -7.9129      1.00000
    231      -7.9057      1.00000
    232      -7.8963      1.00000
    233      -7.8433      1.00000
    234      -7.8406      1.00000
    235      -7.8278      1.00000
    236      -7.8058      1.00000
    237      -7.7813      1.00000
    238      -7.7580      1.00000
    239      -7.7517      1.00000
    240      -7.7188      1.00000
    241      -7.7140      1.00000
    242      -7.6800      1.00000
    243      -7.6594      1.00000
    244      -7.6436      1.00000
    245      -7.5892      1.00000
    246      -7.5404      1.00000
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    248      -7.5177      1.00000
    249      -7.4762      1.00000
    250      -7.4599      1.00000
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    252      -7.4054      1.00000
    253      -7.3663      1.00000
    254      -7.3500      1.00000
    255      -7.3176      1.00000
    256      -7.3120      1.00000
    257      -7.2418      1.00000
    258      -6.9552      1.00000
    259      -6.8735      1.00000
    260      -6.8439      1.00000
    261      -6.8353      1.00000
    262      -6.7877      1.00000
    263      -6.7677      1.00000
    264      -6.7573      1.00000
    265      -6.7451      1.00000
    266      -6.7194      1.00000
    267      -6.7137      1.00000
    268      -6.6978      1.00000
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    270      -6.6571      1.00000
    271      -6.6448      1.00000
    272      -6.6030      1.00000
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    276      -6.5429      1.00000
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    280      -6.4292      1.00000
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    294      -6.1645      1.00000
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    300      -6.0534      1.00000
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    304      -5.9918      1.00000
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    525      -2.4733      1.00000
    526      -2.4671      1.00000
    527      -2.4584      1.00000
    528      -2.4403      1.00000
    529      -2.4203      1.00000
    530      -2.4042      1.00000
    531      -2.3928      1.00000
    532      -2.3875      1.00000
    533      -2.3858      1.00000
    534      -2.3375      1.00000
    535      -2.3261      1.00000
    536      -2.3119      1.00000
    537      -2.2836      1.00000
    538      -2.2793      1.00000
    539      -2.2589      1.00000
    540      -2.2103      1.00000
    541      -2.1984      1.00000
    542      -2.1518      1.00000
    543      -2.1473      1.00000
    544      -2.1054      1.00000
    545      -2.0863      1.00000
    546      -2.0290      1.00000
    547      -2.0101      1.00000
    548      -1.9758      1.00000
    549      -1.9449      1.00000
    550      -1.9271      1.00000
    551      -1.9194      1.00000
    552      -1.9128      1.00000
    553      -1.8939      1.00000
    554      -1.8836      1.00000
    555      -1.8720      1.00000
    556      -1.8493      1.00000
    557      -1.8218      1.00000
    558      -1.7943      1.00000
    559      -1.7755      1.00000
    560       0.5941      0.00000
    561       3.6586      0.00000
    562       3.8517      0.00000
    563       3.9739      0.00000
    564       4.4695      0.00000
    565       4.6354      0.00000
    566       5.8011      0.00000
    567       6.9667      0.00000
    568       7.0956      0.00000
    569       7.1224      0.00000
    570       7.1337      0.00000
    571       7.2075      0.00000
    572       7.2295      0.00000
    573       7.3080      0.00000
    574       7.3229      0.00000
    575       7.4286      0.00000
    576       7.4981      0.00000
    577       7.5244      0.00000
    578       7.5504      0.00000
    579       7.8949      0.00000
    580       8.2183      0.00000
    581       8.3076      0.00000
    582       8.3380      0.00000
    583       8.3624      0.00000
    584       8.3993      0.00000
    585       8.4121      0.00000
    586       8.4346      0.00000
    587       8.5076      0.00000
    588       8.5253      0.00000
    589       8.5563      0.00000
    590       8.6141      0.00000
    591       8.6519      0.00000
    592       8.7151      0.00000
    593       8.8152      0.00000
    594       8.8336      0.00000
    595       8.8487      0.00000
    596       8.9371      0.00000
    597       8.9710      0.00000
    598       9.0221      0.00000
    599       9.0797      0.00000
    600       9.0970      0.00000
    601       9.1497      0.00000
    602       9.1825      0.00000
    603       9.1980      0.00000
    604       9.2323      0.00000
    605       9.2438      0.00000
    606       9.2594      0.00000
    607       9.2744      0.00000
    608       9.2757      0.00000
    609       9.3117      0.00000
    610       9.3326      0.00000
    611       9.3502      0.00000
    612       9.3643      0.00000
    613       9.3711      0.00000
    614       9.3943      0.00000
    615       9.4114      0.00000
    616       9.4183      0.00000
    617       9.4551      0.00000
    618       9.4652      0.00000
    619       9.4706      0.00000
    620       9.5072      0.00000
    621       9.5287      0.00000
    622       9.5737      0.00000
    623       9.5826      0.00000
    624       9.6049      0.00000
    625       9.6570      0.00000
    626       9.6620      0.00000
    627       9.6749      0.00000
    628       9.7052      0.00000
    629       9.7215      0.00000
    630       9.7477      0.00000
    631       9.7661      0.00000
    632       9.7704      0.00000
    633       9.7904      0.00000
    634       9.8028      0.00000
    635       9.8068      0.00000
    636       9.8137      0.00000
    637       9.8170      0.00000
    638       9.8401      0.00000
    639       9.8486      0.00000
    640       9.8599      0.00000
    641       9.8955      0.00000
    642       9.9166      0.00000
    643       9.9537      0.00000
    644       9.9630      0.00000
    645       9.9876      0.00000
    646      10.0279      0.00000
    647      10.0596      0.00000
    648      10.0780      0.00000
    649      10.1038      0.00000
    650      10.1204      0.00000
    651      10.1538      0.00000
    652      10.1785      0.00000
    653      10.1989      0.00000
    654      10.2255      0.00000
    655      10.2345      0.00000
    656      10.2488      0.00000
    657      10.2913      0.00000
    658      10.2999      0.00000
    659      10.3178      0.00000
    660      10.3371      0.00000
    661      10.3422      0.00000
    662      10.3629      0.00000
    663      10.3730      0.00000
    664      10.3792      0.00000
    665      10.4103      0.00000
    666      10.4166      0.00000
    667      10.4773      0.00000
    668      10.5078      0.00000
    669      10.5256      0.00000
    670      10.5331      0.00000
    671      10.5569      0.00000
    672      10.5760      0.00000
    673      10.5829      0.00000
    674      10.5935      0.00000
    675      10.6031      0.00000
    676      10.6379      0.00000
    677      10.6741      0.00000
    678      10.6923      0.00000
    679      10.7113      0.00000
    680      10.7400      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
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.319  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.271  -0.001  -0.013 -13.303  -0.001  -0.012  -0.000   0.000
 -0.001 -14.288  -0.004  -0.001 -13.318  -0.003  -0.001   0.002
 -0.013  -0.004 -14.292  -0.012  -0.003 -13.322   0.001  -0.002
-13.303  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.318  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.322  -0.011  -0.003 -12.416   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.803   0.077  -0.148  -0.816  -0.081   0.137  -0.021   0.000   0.014  -0.007   0.026  -0.005   0.003
  0.077   2.549  -0.018  -0.081  -0.575   0.013  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.013  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.816  -0.081   0.137   0.838   0.084  -0.125   0.024   0.001  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.575   0.013   0.084   0.611  -0.008   0.056   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.013  -0.539  -0.125  -0.008   0.580  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.021  -0.050   0.047   0.024   0.056  -0.052   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.001   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.007   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.014  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.014  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.108
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.102
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.665   1.024   0.000   1.689
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.023   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.689
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.693
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.698
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.558   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.725   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.731   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.722   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.300
  206        1.560   3.732   0.000   5.293
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.338   6.280 873.744



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.154   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.075
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    514.0856: real time    516.3770
    FORNL :  cpu time      0.8280: real time      0.8316
    STRESS:  cpu time      2.5019: real time      2.5129
    FORCOR:  cpu time      0.1969: real time      0.1977
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.50094-13353.81980-14538.31185   288.35610  -262.34050   848.41381
  Hartree  8687.85343  9735.80060  8646.36462   179.20210  -189.70802   689.85774
  E(xc)   -3262.52566 -3258.48418 -3261.69746    -0.92829     0.10955     0.37694
  Local   -9994.20785-12206.75661 -9915.71781  -461.77167   452.13687 -1537.93247
  n-local  -527.42389  -577.42268  -540.88441    13.09462    -2.20672    -4.53669
  augment   651.10081   657.08250   651.04506    -4.08399     0.32747    -0.33951
  Kinetic 19632.16856 19646.17495 19617.41939   -11.54283    12.23929     2.42428
  Fock    -3084.93578 -3081.98427 -3084.68451    -0.07934    -1.04392     0.52851
  -------------------------------------------------------------------------------------
  Total     -38.25094   -42.18912   -29.24659     2.24669     9.51403    -1.20740
  in kB     -20.22101   -22.30289   -15.46094     1.18769     5.02950    -0.63828
  external pressure =      -19.33 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
 -----------------------------------------------------------------------------------------------
   0.463E+01 -.546E+01 0.233E+02   -.506E+01 0.570E+01 -.229E+02   0.316E+00 -.176E+00 -.304E+00
   0.176E+01 -.104E+02 0.242E+02   -.209E+01 0.101E+02 -.237E+02   0.244E+00 0.239E+00 -.369E+00
   0.267E+02 -.988E+01 0.314E+02   -.263E+02 0.871E+01 -.309E+02   -.364E+00 0.865E+00 -.408E+00
   0.479E+01 -.822E+01 0.286E+02   -.504E+01 0.787E+01 -.281E+02   0.184E+00 0.254E+00 -.351E+00
   0.398E+01 -.602E+01 0.278E+02   -.426E+01 0.577E+01 -.273E+02   0.208E+00 0.181E+00 -.386E+00
   0.708E+01 -.716E+01 0.233E+02   -.734E+01 0.688E+01 -.228E+02   0.191E+00 0.211E+00 -.336E+00
   -.136E+02 -.124E+02 0.348E+02   0.129E+02 0.120E+02 -.342E+02   0.530E+00 0.339E+00 -.452E+00
   0.287E+01 -.124E+01 0.192E+02   -.324E+01 0.102E+01 -.189E+02   0.271E+00 0.153E+00 -.228E+00
   -.470E+01 0.138E+02 -.286E+02   0.485E+01 -.132E+02 0.280E+02   -.109E+00 -.418E+00 0.418E+00
   -.592E+01 0.488E+01 -.206E+02   0.616E+01 -.462E+01 0.203E+02   -.170E+00 -.189E+00 0.241E+00
   -.694E+00 -.136E+02 -.372E+02   0.115E+01 0.130E+02 0.362E+02   -.330E+00 0.383E+00 0.689E+00
   -.390E+01 0.552E+01 -.251E+02   0.424E+01 -.524E+01 0.247E+02   -.249E+00 -.201E+00 0.331E+00
   -.328E+01 0.876E+01 -.262E+02   0.368E+01 -.838E+01 0.256E+02   -.298E+00 -.284E+00 0.405E+00
   -.608E+01 0.167E+01 -.334E+02   0.652E+01 -.170E+01 0.333E+02   -.328E+00 0.203E-01 0.962E-01
   -.321E+01 0.596E+01 -.275E+02   0.357E+01 -.571E+01 0.269E+02   -.263E+00 -.186E+00 0.465E+00
   -.478E+01 0.428E+01 -.275E+02   0.505E+01 -.400E+01 0.271E+02   -.197E+00 -.204E+00 0.330E+00
   -.140E+02 -.127E+01 -.482E+01   0.131E+02 0.112E+01 0.410E+01   0.951E+00 0.166E+00 0.750E+00
   -.106E+02 -.714E+01 -.695E+01   0.989E+01 0.647E+01 0.620E+01   0.794E+00 0.731E+00 0.785E+00
   -.118E+02 -.787E+01 -.525E+01   0.111E+02 0.713E+01 0.445E+01   0.758E+00 0.807E+00 0.832E+00
   -.113E+02 -.877E+01 -.372E+01   0.109E+02 0.814E+01 0.308E+01   0.428E+00 0.690E+00 0.668E+00
   -.114E+02 -.569E+01 -.738E+01   0.107E+02 0.512E+01 0.653E+01   0.768E+00 0.628E+00 0.892E+00
   -.126E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.460E+01   0.802E+00 0.665E+00 0.777E+00
   -.113E+02 -.820E+01 -.625E+01   0.105E+02 0.756E+01 0.547E+01   0.788E+00 0.695E+00 0.815E+00
   0.120E+02 0.756E+01 0.587E+01   -.113E+02 -.695E+01 -.510E+01   -.792E+00 -.661E+00 -.807E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.439E+01 -.448E+01   -.788E+00 -.613E+00 -.775E+00
   0.157E+02 0.937E+01 0.570E+01   -.152E+02 -.769E+01 -.625E+01   -.543E+00 -.180E+01 0.594E+00
   0.117E+02 0.804E+01 0.649E+01   -.110E+02 -.747E+01 -.548E+01   -.763E+00 -.626E+00 -.105E+01
   0.111E+02 0.696E+01 0.401E+01   -.102E+02 -.622E+01 -.336E+01   -.896E+00 -.799E+00 -.676E+00
   0.101E+02 0.196E+01 0.231E+01   -.939E+01 -.136E+01 -.143E+01   -.718E+00 -.656E+00 -.909E+00
   0.124E+02 0.695E+01 0.696E+01   -.115E+02 -.620E+01 -.629E+01   -.943E+00 -.821E+00 -.695E+00
   0.129E+02 0.959E+01 0.281E+01   -.120E+02 -.911E+01 -.192E+01   -.911E+00 -.532E+00 -.918E+00
   -.187E+02 -.148E+02 -.172E+02   0.209E+02 0.150E+02 0.169E+02   -.207E+01 -.131E+00 0.346E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.222E+01 -.686E+00 0.736E+00
   -.216E+02 -.126E+02 -.135E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.101E+00 0.762E+00
   -.177E+02 -.637E+01 -.183E+02   0.201E+02 0.644E+01 0.182E+02   -.235E+01 -.750E-01 0.111E+00
   -.175E+02 -.110E+02 -.187E+02   0.196E+02 0.112E+02 0.181E+02   -.199E+01 -.207E+00 0.628E+00
   -.189E+02 -.136E+02 -.167E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.455E+00 0.355E+00
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   0.118E+03 -.427E+02 0.176E+02   -.139E+03 0.497E+02 -.208E+02   0.166E+02 -.570E+01 0.257E+01
   0.107E+03 -.348E+02 0.757E+01   -.127E+03 0.411E+02 -.113E+02   0.161E+02 -.513E+01 0.298E+01
   0.106E+03 -.421E+02 0.474E+01   -.126E+03 0.484E+02 -.809E+01   0.162E+02 -.513E+01 0.270E+01
   0.107E+03 -.425E+02 0.498E+01   -.127E+03 0.489E+02 -.846E+01   0.162E+02 -.518E+01 0.280E+01
   0.106E+03 -.433E+02 0.951E+01   -.126E+03 0.498E+02 -.130E+02   0.162E+02 -.532E+01 0.280E+01
   0.104E+03 -.384E+02 0.393E+01   -.123E+03 0.450E+02 -.774E+01   0.160E+02 -.544E+01 0.307E+01
   0.105E+03 -.413E+02 0.652E+01   -.125E+03 0.477E+02 -.101E+02   0.162E+02 -.524E+01 0.287E+01
   0.106E+03 -.440E+02 0.606E+01   -.125E+03 0.507E+02 -.995E+01   0.159E+02 -.546E+01 0.314E+01
   -.706E+02 -.541E+02 0.748E+02   0.848E+02 0.603E+02 -.886E+02   -.115E+02 -.500E+01 0.112E+02
   -.720E+02 -.495E+02 0.736E+02   0.858E+02 0.559E+02 -.871E+02   -.111E+02 -.520E+01 0.110E+02
   -.741E+02 -.451E+02 0.786E+02   0.884E+02 0.540E+02 -.921E+02   -.115E+02 -.717E+01 0.109E+02
   -.748E+02 -.483E+02 0.772E+02   0.885E+02 0.551E+02 -.907E+02   -.111E+02 -.557E+01 0.109E+02
   -.746E+02 -.531E+02 0.722E+02   0.881E+02 0.599E+02 -.851E+02   -.109E+02 -.545E+01 0.105E+02
   -.734E+02 -.485E+02 0.732E+02   0.872E+02 0.551E+02 -.868E+02   -.111E+02 -.533E+01 0.110E+02
   -.716E+02 -.449E+02 0.703E+02   0.855E+02 0.516E+02 -.832E+02   -.113E+02 -.543E+01 0.105E+02
   -.747E+02 -.469E+02 0.738E+02   0.883E+02 0.535E+02 -.874E+02   -.110E+02 -.535E+01 0.110E+02
   0.756E+02 0.484E+02 -.734E+02   -.897E+02 -.550E+02 0.870E+02   0.114E+02 0.534E+01 -.110E+02
   0.888E+02 0.469E+02 -.772E+02   -.103E+03 -.536E+02 0.905E+02   0.116E+02 0.541E+01 -.108E+02
   0.758E+02 0.473E+02 -.753E+02   -.898E+02 -.541E+02 0.888E+02   0.114E+02 0.546E+01 -.109E+02
   0.733E+02 0.497E+02 -.749E+02   -.870E+02 -.570E+02 0.887E+02   0.111E+02 0.591E+01 -.112E+02
   0.717E+02 0.480E+02 -.744E+02   -.855E+02 -.544E+02 0.877E+02   0.112E+02 0.520E+01 -.108E+02
   0.663E+02 0.441E+02 -.808E+02   -.807E+02 -.506E+02 0.952E+02   0.117E+02 0.527E+01 -.117E+02
   0.701E+02 0.463E+02 -.733E+02   -.838E+02 -.528E+02 0.865E+02   0.111E+02 0.522E+01 -.107E+02
   0.738E+02 0.498E+02 -.767E+02   -.876E+02 -.566E+02 0.904E+02   0.112E+02 0.545E+01 -.111E+02
   -.206E+02 -.153E+02 -.590E+01   0.215E+02 0.170E+02 0.673E+01   -.924E+00 -.181E+01 -.831E+00
 -----------------------------------------------------------------------------------------------
   -.101E+01 -.331E+01 0.449E+01   0.114E-12 0.774E-12 -.280E-12   0.150E+01 0.213E+01 -.390E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60539      2.75412      4.92522        -0.003973      0.002926     -0.005562
      1.61419     -1.00578     11.89432        -0.000747      0.000120      0.000355
      2.00592     10.04750      4.97953        -0.008611      0.006906     -0.000863
     -0.17574      6.50435     11.86885        -0.002506     -0.000126      0.000173
     10.92120      2.64379      4.97671         0.000808     -0.001713      0.000638
      8.94794     -1.00236     11.84802        -0.001647      0.000386     -0.000221
      9.01069     10.07836      5.01628         0.004772      0.003771     -0.001298
      7.11828      6.52624     11.80289         0.000231     -0.002388      0.002743
     -0.09485      1.27419      1.87379         0.004710     -0.002459      0.002807
     -2.07859     -2.46088      8.83410         0.005761      0.000568     -0.001899
     -1.85989      8.62259      1.83553         0.002686      0.005752      0.004676
     -3.84856      5.08477      8.78811         0.003012      0.001639      0.000195
      7.30261      1.24831      1.89219        -0.001011     -0.003761      0.001590
      5.32768     -2.47973      8.88572        -0.000906     -0.002854     -0.001561
      5.47630      8.72960      1.87897         0.000377      0.000335      0.002241
      3.47540      5.08348      8.79514        -0.000091      0.000147     -0.000279
      1.87412     -5.24844     12.33851         0.003229     -0.000260      0.000906
      2.03234      5.94793      5.46599        -0.000321     -0.000073     -0.001931
      0.05388      2.30159     12.34097        -0.000322      0.000415     -0.000522
     11.16728     -1.59403      5.45733        -0.000444     -0.000229      0.000485
      9.18057     -5.23467     12.34180         0.000424     -0.002114      0.001306
      9.35998      5.93270      5.46011        -0.000624     -0.000707     -0.000598
      7.37677      2.28608     12.34072        -0.000700     -0.000971      0.000175
     -0.29436      5.43590      1.40849        -0.000881      0.000911     -0.000537
     -2.27706      1.81414      8.30076         0.000643      0.001440     -0.000725
     -2.11611     13.01642      1.36125        -0.001421      0.000929     -0.004553
     -4.09336      9.29868      8.31221        -0.000865     -0.001508     -0.001033
      7.02186      5.43783      1.42487        -0.001007     -0.001864      0.000546
      5.04465      1.78300      8.30061         0.000192      0.000197     -0.000397
      5.22354     12.95588      1.41662        -0.001744     -0.000763     -0.000058
      3.23945      9.32076      8.29424         0.002140     -0.000954     -0.002072
      3.83210      5.41009      1.16457         0.000076      0.000518      0.000966
      1.84783      1.77343      8.05136         0.000865      0.000258     -0.000618
      2.02236     12.90080      1.17821        -0.001874     -0.001291     -0.001332
      0.03672      9.30487      8.02321        -0.002374      0.001306      0.001008
     11.15893      5.38617      1.17426         0.001245      0.000166      0.002280
      9.18682      1.74368      8.06524         0.001489      0.000030      0.000988
      9.34120     12.91218      1.16840        -0.002234      0.000821     -0.001434
      7.36633      9.24563      8.07570         0.000387     -0.001949      0.001760
     -0.32101     -1.49599      5.75400        -0.000968      0.002384     -0.002079
     -2.27247     -5.17015     12.56230         0.002744      0.004987     -0.006028
     -2.09572      5.98023      5.70460         0.000913     -0.000543     -0.000376
     -4.07794      2.33416     12.58061        -0.000801     -0.000726     -0.001988
      7.13103     -1.53940      5.71744         0.004911     -0.002901      0.000085
      5.05717     -5.18151     12.58363         0.001409     -0.000263     -0.000340
      5.22939      5.98275      5.71617         0.000713     -0.002359      0.000486
      3.24537      2.34349     12.58578        -0.001589      0.000131     -0.000545
      3.78795      2.45145      1.03498         0.003936     -0.000271      0.000526
      1.71183     -1.22697      8.04145        -0.002092      0.000199      0.002438
      1.96575      9.92912      1.07333        -0.000598     -0.000728     -0.001412
     -0.02158      6.30274      7.94948        -0.003260      0.000607      0.003275
     11.10636      2.40624      1.07942         0.000396      0.000435      0.000672
      9.16576     -1.23900      7.97811         0.004231     -0.001107      0.002726
      9.30594      9.92708      1.07654        -0.002866     -0.001306      0.000093
      7.31728      6.26853      7.95602        -0.000955     -0.000380     -0.001191
     -0.23186      1.47367      5.80854         0.000624      0.003949     -0.004121
     -2.21816     -2.19305     12.67105        -0.000189     -0.006952     -0.003707
     -2.05975      8.95595      5.81748        -0.000017      0.000688     -0.002284
     -4.01755      5.31266     12.67303        -0.002404     -0.001453     -0.003209
      7.08947      1.44106      5.81649         0.000313      0.000047      0.001507
      5.09832     -2.20223     12.69102        -0.004484     -0.001494     -0.001141
      5.30005      8.96292      5.81150        -0.000779     -0.003370      0.004938
      3.29067      5.32359     12.67570        -0.002819      0.002810     -0.005608
      3.62195     -0.15385      2.65586         0.000052     -0.002953     -0.006266
      1.63501     -3.85003      9.63555        -0.001197     -0.003020      0.002152
      1.82810      7.31704      2.73528        -0.000471     -0.000504      0.000503
     -0.14814      3.69857      9.61871         0.001645      0.002369      0.000271
     10.95308     -0.20664      2.74366        -0.000884     -0.001040     -0.000189
      8.97526     -3.85438      9.63116         0.004465     -0.002150      0.003821
      9.16280      7.31228      2.73909        -0.000596     -0.002275      0.001672
      7.18090      3.65695      9.62315         0.000075     -0.000499      0.000332
     -0.09154      4.07123      4.13335        -0.000544      0.004320     -0.002730
     -2.07297      0.42368     11.01420         0.001825      0.000740     -0.001237
     -2.06586     11.53171      4.09776         0.000551      0.005368      0.000452
     -3.87126      7.92555     11.02066        -0.003792      0.001807      0.001243
      7.22311      4.05705      4.14877         0.000289     -0.002041      0.001059
      5.23850      0.41352     11.02394        -0.001776     -0.000392     -0.000169
      5.48151     11.56169      4.12159        -0.000259     -0.000307      0.003261
      3.45019      7.93544     11.01094         0.001645     -0.001340      0.000771
     -1.82313     -1.98404      5.84268         0.000562      0.000017      0.000262
     -3.79702     -5.61579     12.70903         0.002568     -0.000027      0.001104
     -3.62214      5.54345      5.83465         0.003812      0.001219      0.001689
     -5.60509      1.89356     12.71667        -0.000957     -0.001099     -0.001652
      5.61068     -2.03665      5.87026         0.003368      0.004261      0.004693
      3.53671     -5.64176     12.72561         0.002288     -0.002636     -0.001559
      3.69854      5.55244      5.85017        -0.000278      0.000427     -0.000727
      1.71835      1.90655     12.73560         0.000013     -0.001610      0.000928
      5.35969      5.84983      1.03570        -0.000617      0.000391     -0.000246
      3.38120      2.18265      7.91353        -0.000368     -0.000482     -0.002106
      3.54790     13.34189      1.06099        -0.000322     -0.001505     -0.001493
      1.57325      9.71440      7.88868         0.000685     -0.000973      0.001821
     12.68691      5.82741      1.03072        -0.001124      0.000881     -0.001342
     10.70685      2.19984      7.90836         0.001026      0.002331     -0.000184
     10.86640     13.36319      1.02227        -0.001728      0.001707     -0.004546
      8.89131      9.68953      7.93660        -0.001338     -0.000447      0.002125
      3.93203      1.39007      2.25400         0.000541     -0.001252      0.000559
      1.81903     -2.25274      9.28152        -0.009953      0.001822      0.004858
      2.09311      8.88332      2.31035        -0.000003     -0.001228     -0.000626
      0.10243      5.27343      9.20225        -0.000935      0.001410     -0.000680
     11.22002      1.35940      2.31748         0.000352     -0.000390      0.000157
      9.27336     -2.29133      9.20989         0.003943     -0.001409      0.004006
      9.42215      8.88117      2.31556        -0.001539      0.000132     -0.000352
      7.45050      5.21907      9.18750         0.000437     -0.000258      0.001423
     -0.35388      2.50516      4.56225        -0.001996      0.000690      0.000556
     -2.33934     -1.14358     11.43773         0.000009      0.000436     -0.000690
     -2.23299     10.00253      4.55738         0.002773      0.005924      0.000622
     -4.14283      6.36103     11.44323         0.000441      0.000133     -0.001676
      6.96023      2.49065      4.58318         0.002197     -0.002146      0.001113
      4.97324     -1.15128     11.45781        -0.002276     -0.000254      0.000898
      5.18817     10.00410      4.56543         0.001690     -0.002408     -0.001112
      3.17983      6.37004     11.43719        -0.001293     -0.001865     -0.000647
      5.05328      2.38265      0.08933         0.004183     -0.000468      0.001166
      2.98028     -1.42310      7.08347         0.000442     -0.006507      0.006965
      3.22422      9.87444      0.10995        -0.001057      0.001305     -0.000827
      1.24038      6.22576      6.99049        -0.000029      0.002732      0.002011
     12.36960      2.32255      0.12144         0.003227     -0.001827      0.001873
     10.40892     -1.33058      6.99954         0.002728      0.000514      0.004333
     10.57322      9.84693      0.12386         0.000082     -0.001909     -0.001103
      8.57202      6.20948      6.98751        -0.000431     -0.001571     -0.000754
     -1.48789      1.54907      6.77109        -0.003763      0.004232     -0.001041
     -3.47518     -2.12436     13.63693         0.002300      0.000492     -0.005543
     -3.31311      9.03444      6.77524         0.001368      0.000940     -0.001173
     -5.28523      5.38495     13.62663        -0.002825     -0.002758     -0.004317
      5.81330      1.47321      6.76338        -0.000050     -0.002786      0.001233
      3.84090     -2.13660     13.65486        -0.000947     -0.002233     -0.000658
      4.03108      9.05666      6.76160        -0.002944      0.000071      0.003333
      2.02739      5.40539     13.63342        -0.001597     -0.000718      0.001437
      4.83651     -1.09221      2.12849        -0.003904      0.000594     -0.000368
      2.88584     -4.65718      8.96110        -0.000812      0.002772     -0.000456
      3.05968      6.45431      2.11195        -0.000121     -0.001764      0.000350
      1.08789      2.84484      8.97872         0.001167      0.002500      0.000128
     12.18366     -1.07844      2.12469        -0.001505     -0.002020     -0.000348
     10.19705     -4.74258      9.01960        -0.000189     -0.003039      0.004366
     10.39921      6.44593      2.12018        -0.000773      0.000125     -0.000334
      8.41732      2.78216      9.02170         0.000784     -0.002400      0.003121
     -1.32292      4.94262      4.74989        -0.001181      0.003056     -0.003073
     -3.30805      1.28499     11.63749         0.000379      0.000285     -0.002783
      0.49860     -2.55106      4.82682        -0.001348      0.002025     -0.003668
     -5.10146      8.80785     11.62757         0.000757      0.001517     -0.000359
      5.98910      4.92461      4.77043         0.000125     -0.002797      0.000803
      4.00922      1.28922     11.63945        -0.001458      0.001157      0.000262
      4.28180     12.46192      4.75565         0.000097     -0.000465      0.001878
      2.22818      8.81311     11.63363         0.004210      0.002788     -0.002412
      3.64647     -0.16090      4.26948        -0.008956     -0.005531     -0.002364
      1.75187     -3.92300     11.22345         0.001220      0.000999      0.001690
      1.91884      7.27529      4.33528        -0.000359      0.001268      0.000442
     -0.05447      3.63421     11.21572         0.001946      0.000633      0.000259
     11.03290     -0.25974      4.34265        -0.002032     -0.000323      0.000402
      9.04290     -3.89750     11.22891        -0.001827     -0.001144      0.002792
      9.24407      7.26615      4.33841        -0.000673     -0.000613     -0.000545
      7.24795      3.62030     11.22236        -0.001989     -0.000372      0.001139
     -0.17158      4.10894      2.53466         0.000004      0.000890     -0.001193
     -2.15351      0.47763      9.41636         0.002534      0.001003     -0.002721
     -1.96522     11.69619      2.53615         0.003277      0.006031      0.000412
     -3.95030      7.96437      9.42218         0.002139     -0.001824     -0.001435
      7.13367      4.10532      2.55027        -0.000647     -0.001727     -0.000348
      5.15362      0.45043      9.42375        -0.000533     -0.000609     -0.001118
      5.37693     11.61136      2.52626         0.001177     -0.000415      0.000482
      3.36030      7.98815      9.41220         0.001815     -0.000516     -0.001223
      3.67051      3.90394      1.75366         0.002699     -0.000873     -0.000245
      1.66844      0.26902      8.65526        -0.000931      0.000841     -0.000553
      1.84407     11.39789      1.77221        -0.002585     -0.001502     -0.000142
     -0.15377      7.79507      8.59231        -0.001987      0.002343      0.001588
     11.00242      3.87939      1.76446         0.000972      0.000560      0.000319
      9.05710      0.23353      8.65676         0.004836     -0.000017      0.002906
      9.20876     11.40326      1.76018         0.000262      0.004454     -0.000614
      7.20303      7.73611      8.65351        -0.000735     -0.001143     -0.000444
     -0.12972     -0.01184      5.14025        -0.000476      0.003444     -0.001295
     -2.11410     -3.66168     11.97252        -0.000129     -0.000061     -0.001088
     -1.92512      7.49728      5.12766        -0.001385      0.002319     -0.001864
     -3.90755      3.84085     11.99370        -0.002516      0.000691     -0.004762
      7.21814     -0.03161      5.12510         0.005243     -0.000216      0.002140
      5.20562     -3.67182     11.99588         0.001573      0.000992      0.000285
      5.39935      7.49021      5.13052         0.004242     -0.000794      0.002541
      3.40220      3.85018     11.99415        -0.002724     -0.001510     -0.000469
      1.31368      4.54013      4.72706        -0.002527      0.002112      0.000405
     -0.66976      0.89188     11.61155         0.000601      0.001158     -0.000287
     -0.49842     11.95563      4.63041        -0.001159      0.007462      0.010331
     -2.46460      8.37974     11.62133         0.000832     -0.001214     -0.001146
      8.63081      4.52426      4.73459         0.001568     -0.000522     -0.000874
      6.64729      0.87964     11.61009        -0.000697     -0.000907      0.000055
      6.89048     12.01377      4.71523         0.000546      0.000817      0.002083
      4.86067      8.39486     11.59975         0.002456     -0.002568      0.000286
      2.21073     -0.61701      2.08517        -0.002621      0.004041     -0.012018
      0.23898     -4.33294      9.03751        -0.000349     -0.002304      0.002723
      0.42084      6.84759      2.14777        -0.000470     -0.000243     -0.000341
     -1.55331      3.22419      9.03095         0.000829     -0.001516      0.000856
      9.54668     -0.67274      2.15186        -0.000005     -0.001526      0.000768
      7.56691     -4.30465      9.02611        -0.001476     -0.001704     -0.000521
      7.75673      6.84370      2.15077         0.000169     -0.001506     -0.000065
      5.78104      3.18881      9.01699        -0.000848     -0.000564     -0.001273
      1.17307      1.77504      6.56942        -0.001885      0.000348      0.000124
     -0.81855     -1.88261     13.44222        -0.000338      0.000302      0.000049
     -0.65817      9.35967      6.53775         0.001897     -0.000387      0.001607
     -2.62710      5.62739     13.45745        -0.003345     -0.002333     -0.002189
      8.47818      1.75737      6.59696         0.000555     -0.000333      0.001877
      6.50007     -1.89535     13.45700        -0.001457      0.001251      0.000800
      6.69149      9.27206      6.59030        -0.001106      0.000845      0.000694
      4.68592      5.63075     13.45252        -0.002591      0.001325     -0.000103
      2.38666      2.12912      0.28082         0.003188      0.000402     -0.002738
      0.33407     -1.52501      7.23962         0.000243      0.002231     -0.001777
      0.56606      9.61390      0.30712        -0.001399      0.000100     -0.001278
     -1.41520      5.96143      7.18260         0.001929      0.002736     -0.000589
      9.70920      2.10415      0.30500         0.001836      0.000046     -0.000661
      7.77295     -1.54813      7.20325         0.005757     -0.004558      0.001618
      7.90849      9.62611      0.30298        -0.001299     -0.000031      0.000698
      5.91405      5.95815      7.19351         0.000550     -0.004761      0.001711
      3.92872     -1.41212      5.54110         0.002129      0.004868      0.006981
 -----------------------------------------------------------------------------------
    total drift:                               -0.004107     -0.020499     -0.005527


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10059143 eV

  energy  without entropy=    -2090.10059143  energy(sigma->0) =    -2090.10059143

 d Force = 0.1111688E-03[ 0.298E-04, 0.192E-03]  d Energy = 0.1122265E-03-0.106E-05
 d Force = 0.6559130E-01[ 0.653E-01, 0.659E-01]  d Ewald  = 0.6559158E-01-0.279E-06


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


    POTLOK:  cpu time      2.8831: real time      2.8950


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.157E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2111
 eigenvalue spectrum of G is  0.2111


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


    WAVPRE:  cpu time      0.0204: real time      0.0760
    FEWALD:  cpu time      0.0117: real time      0.0118

 real space projection operators:
  total allocation   :      20741.12 KBytes
  max/ min on nodes  :       1240.76        469.28

    ORTHCH:  cpu time      0.5871: real time      0.5901
    POTLOK:  cpu time      2.8954: real time      2.9076
    EDDIAG:  cpu time    280.0275: real time    281.3394
    CHARGE:  cpu time      0.1751: real time      0.1759
 writing wavefunctions
     LOOP+:  cpu time   5573.8307: real time   5613.4331


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




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


    POTLOK:  cpu time      0.1994: real time      0.2005
    SETDIJ:  cpu time      2.6974: real time      2.7085
    TRIAL :  cpu time    281.3718: real time    282.6953
    CORREC:  cpu time    293.1950: real time    294.7377
    CHARGE:  cpu time      0.1735: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    577.6482: real time    580.5273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3357576E-02  (-0.2773844E-02)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9156228 magnetization       3.7736457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.92363236
  -exchange      EXHF   =      4802.80844666
  -V(xc)+E(xc)   XCENC  =      1968.66464214
  PAW double counting   =    318998.64176597  -318121.04783461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.82500119
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.09723337 eV

  energy without entropy =    -2090.09723337  energy(sigma->0) =    -2090.09723337
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1849: real time      0.1858
    SETDIJ:  cpu time      2.6911: real time      2.7019
    TRIAL :  cpu time    282.6166: real time    283.9119
    CORREC:  cpu time    283.2181: real time    284.5535
    CHARGE:  cpu time      0.1727: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    568.8950: real time    571.5411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2774106E-02  (-0.5457944E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159962 magnetization       3.7736823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.72417483
  -exchange      EXHF   =      4802.80340010
  -V(xc)+E(xc)   XCENC  =      1968.66194983
  PAW double counting   =    318993.38457651  -318115.79017338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10855.01996572
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10000748 eV

  energy without entropy =    -2090.10000748  energy(sigma->0) =    -2090.10000748
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1854: real time      0.1863
    SETDIJ:  cpu time      2.6832: real time      2.6940
    TRIAL :  cpu time    282.4065: real time    283.8225
    CORREC:  cpu time    283.4981: real time    284.7778
    CHARGE:  cpu time      0.1728: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    568.9572: real time    571.6674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5457949E-03  (-0.9773820E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159916 magnetization       3.7736949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.81306942
  -exchange      EXHF   =      4802.80909538
  -V(xc)+E(xc)   XCENC  =      1968.66486767
  PAW double counting   =    318995.51245477  -318117.91906920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93921249
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10055327 eV

  energy without entropy =    -2090.10055327  energy(sigma->0) =    -2090.10055327
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1844: real time      0.1853
    SETDIJ:  cpu time      2.6835: real time      2.6942
    TRIAL :  cpu time    282.6300: real time    283.9211
    CORREC:  cpu time    282.9470: real time    284.2433
    CHARGE:  cpu time      0.1737: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    568.6305: real time    571.2333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9773076E-04  (-0.2368656E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159076 magnetization       3.7736909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.81865902
  -exchange      EXHF   =      4802.80810596
  -V(xc)+E(xc)   XCENC  =      1968.66453243
  PAW double counting   =    318995.93925350  -318118.34635411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93190978
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10065100 eV

  energy without entropy =    -2090.10065100  energy(sigma->0) =    -2090.10065100
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1850: real time      0.1859
    SETDIJ:  cpu time      2.6931: real time      2.7031
    TRIAL :  cpu time    282.4766: real time    283.6186
    CORREC:  cpu time    287.2136: real time    288.3863
    CHARGE:  cpu time      0.1752: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time    572.7444: real time    575.0835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2369027E-04  (-0.6193830E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159037 magnetization       3.7736864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.81007022
  -exchange      EXHF   =      4802.80725823
  -V(xc)+E(xc)   XCENC  =      1968.66413370
  PAW double counting   =    318995.11429988  -318117.52116615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93951016
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10067469 eV

  energy without entropy =    -2090.10067469  energy(sigma->0) =    -2090.10067469
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1850: real time      0.1859
    SETDIJ:  cpu time      2.6874: real time      2.6984
    TRIAL :  cpu time    286.6361: real time    287.9137
    CORREC:  cpu time    286.7408: real time    288.0399
    CHARGE:  cpu time      0.1736: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    576.4243: real time    579.0154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6194944E-05  (-0.1822712E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159298 magnetization       3.7736860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.80738398
  -exchange      EXHF   =      4802.80717741
  -V(xc)+E(xc)   XCENC  =      1968.66407939
  PAW double counting   =    318994.66876759  -318117.07556903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.94213228
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10068089 eV

  energy without entropy =    -2090.10068089  energy(sigma->0) =    -2090.10068089
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1846: real time      0.1855
    SETDIJ:  cpu time      2.6914: real time      2.7023
    TRIAL :  cpu time    360.5062: real time    366.3017
    CORREC:  cpu time    388.3261: real time    407.0103
    CHARGE:  cpu time      1.2448: real time      1.2521
    --------------------------------------------
      LOOP:  cpu time    752.9541: real time    777.4656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822515E-05  (-0.7284078E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159394 magnetization       3.7736863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.81074362
  -exchange      EXHF   =      4802.80750774
  -V(xc)+E(xc)   XCENC  =      1968.66422716
  PAW double counting   =    318994.80720955  -318117.21412725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93913632
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10068271 eV

  energy without entropy =    -2090.10068271  energy(sigma->0) =    -2090.10068271
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2023: real time      0.2034
    SETDIJ:  cpu time      2.6925: real time      2.7037
    TRIAL :  cpu time    287.6758: real time    288.9916
    CORREC:  cpu time    353.6333: real time    355.3343
    EDDIAG:  cpu time    290.1520: real time    291.5066
    CHARGE:  cpu time      0.1801: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time    934.5913: real time    938.9784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7281042E-06  (-0.3464015E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159336 magnetization       3.7736855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.19333907
  -Hartree energ DENC   =    -27069.81246197
  -exchange      EXHF   =      4802.80761819
  -V(xc)+E(xc)   XCENC  =      1968.66429350
  PAW double counting   =    318995.08984367  -318117.49679876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93760325
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10068344 eV

  energy without entropy =    -2090.10068344  energy(sigma->0) =    -2090.10068344
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9353


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2424       2  -5.0957       3  -5.3172       4  -5.1163       5  -5.1443
       6  -5.1413       7  -5.1877       8  -5.1639       9  -5.1562      10  -5.1615
      11  -5.2935      12  -5.1101      13  -5.1638      14  -5.2344      15  -5.1362
      16  -5.1515      17 -70.6567      18 -70.7732      19 -70.7215      20 -70.7574
      21 -70.7366      22 -70.7347      23 -70.7186      24 -70.7611      25 -70.7090
      26 -71.0869      27 -70.7659      28 -70.7316      29 -70.7539      30 -70.7680
      31 -70.8270      32 -81.9793      33 -82.0579      34 -82.0771      35 -82.1269
      36 -81.9956      37 -81.9848      38 -82.0211      39 -82.0234      40 -82.2829
      41 -81.9896      42 -82.0347      43 -81.9709      44 -82.1368      45 -81.9742
      46 -82.0100      47 -81.9618      48 -81.9679      49 -82.2392      50 -81.9920
      51 -82.0071      52 -81.9794      53 -81.9874      54 -81.9794      55 -81.9748
      56 -82.0223      57 -81.9737      58 -82.3057      59 -82.0146      60 -82.0519
      61 -81.9608      62 -82.0593      63 -81.9632      64 -81.9351      65 -81.6680
      66 -81.6698      67 -81.6427      68 -81.6407      69 -81.6735      70 -81.6412
      71 -81.6175      72 -81.6644      73 -81.5922      74 -82.9181      75 -81.6334
      76 -81.6572      77 -81.6237      78 -81.7082      79 -81.6324      80 -63.5420
      81 -63.4130      82 -63.4289      83 -63.4072      84 -63.9776      85 -63.4061
      86 -63.4468      87 -63.3807      88 -63.4136      89 -63.4485      90 -63.4565
      91 -63.5062      92 -63.4401      93 -63.3911      94 -63.5497      95 -63.4529
      96 -64.3966      97 -64.3639      98 -64.2682      99 -64.2397     100 -64.2410
     101 -64.2795     102 -64.2415     103 -64.2295     104 -64.2701     105 -64.2123
     106 -65.0612     107 -64.2462     108 -64.2733     109 -64.2298     110 -64.3418
     111 -64.2303     112 -63.3191     113 -64.0987     114 -63.3164     115 -63.3380
     116 -63.3335     117 -63.3590     118 -63.3198     119 -63.3219     120 -63.3299
     121 -63.3274     122 -63.4925     123 -63.4541     124 -63.4066     125 -63.2982
     126 -63.4283     127 -63.3125     128 -64.3534     129 -64.2143     130 -64.1445
     131 -64.1566     132 -64.1374     133 -64.1690     134 -64.1417     135 -64.1092
     136 -64.1586     137 -64.0937     138 -64.9547     139 -64.1321     140 -64.1537
     141 -64.1039     142 -64.2709     143 -64.1162     144 -63.9368     145 -63.0837
     146 -63.1615     147 -63.0821     148 -63.1197     149 -63.1021     150 -63.1131
     151 -63.0761     152 -63.1280     153 -63.0567     154 -64.2468     155 -63.0992
     156 -63.1056     157 -63.0986     158 -63.1585     159 -63.1153     160 -64.1503
     161 -64.3209     162 -64.1895     163 -64.1846     164 -64.1284     165 -64.1497
     166 -64.1517     167 -64.1509     168 -64.2893     169 -64.1283     170 -64.2950
     171 -64.1395     172 -64.2599     173 -64.1281     174 -64.1743     175 -64.1028
     176 -63.1324     177 -63.0514     178 -66.8779     179 -63.0978     180 -63.1001
     181 -63.0703     182 -63.1683     183 -63.0910     184 -63.4032     185 -63.1397
     186 -63.1370     187 -63.0704     188 -63.0922     189 -63.1549     190 -63.0829
     191 -63.0993     192 -64.2631     193 -64.2133     194 -64.4383     195 -64.2688
     196 -64.2470     197 -64.1959     198 -64.2988     199 -64.2153     200 -64.2258
     201 -64.4887     202 -64.2183     203 -64.2227     204 -64.2138     205 -64.3034
     206 -64.2002     207 -64.2174     208 -42.8167



 E-fermi :  -1.4996     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.9029375026

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6798      1.00000
      2     -23.8247      1.00000
      3     -23.7279      1.00000
      4     -23.7114      1.00000
      5     -23.7049      1.00000
      6     -23.6431      1.00000
      7     -23.5782      1.00000
      8     -23.5483      1.00000
      9     -23.5041      1.00000
     10     -23.4550      1.00000
     11     -23.3448      1.00000
     12     -23.3296      1.00000
     13     -23.2992      1.00000
     14     -23.2533      1.00000
     15     -23.2291      1.00000
     16     -23.2252      1.00000
     17     -23.1839      1.00000
     18     -23.1718      1.00000
     19     -23.0699      1.00000
     20     -23.0250      1.00000
     21     -23.0098      1.00000
     22     -22.9991      1.00000
     23     -22.9757      1.00000
     24     -22.9532      1.00000
     25     -22.9484      1.00000
     26     -22.9399      1.00000
     27     -22.9254      1.00000
     28     -22.9033      1.00000
     29     -22.8844      1.00000
     30     -22.6899      1.00000
     31     -22.5911      1.00000
     32     -22.5817      1.00000
     33     -22.5604      1.00000
     34     -22.4911      1.00000
     35     -22.4519      1.00000
     36     -22.3789      1.00000
     37     -22.3740      1.00000
     38     -22.3431      1.00000
     39     -22.3187      1.00000
     40     -22.2971      1.00000
     41     -22.2957      1.00000
     42     -22.2839      1.00000
     43     -22.2732      1.00000
     44     -22.2473      1.00000
     45     -22.2176      1.00000
     46     -22.1149      1.00000
     47     -22.0728      1.00000
     48     -21.9499      1.00000
     49     -21.8983      1.00000
     50     -21.8843      1.00000
     51     -21.8691      1.00000
     52     -21.8559      1.00000
     53     -21.8486      1.00000
     54     -21.8208      1.00000
     55     -21.8137      1.00000
     56     -21.8072      1.00000
     57     -21.7894      1.00000
     58     -21.7860      1.00000
     59     -21.7831      1.00000
     60     -21.7748      1.00000
     61     -21.7731      1.00000
     62     -21.7703      1.00000
     63     -21.7661      1.00000
     64     -21.7648      1.00000
     65     -21.7520      1.00000
     66     -21.7504      1.00000
     67     -21.7400      1.00000
     68     -21.6735      1.00000
     69     -21.6446      1.00000
     70     -21.6140      1.00000
     71     -21.4965      1.00000
     72     -21.4833      1.00000
     73     -21.4732      1.00000
     74     -21.4333      1.00000
     75     -21.4191      1.00000
     76     -21.3943      1.00000
     77     -21.3819      1.00000
     78     -21.3684      1.00000
     79     -21.3418      1.00000
     80     -21.3372      1.00000
     81     -21.3247      1.00000
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    674      10.5796      0.00000
    675      10.5930      0.00000
    676      10.6221      0.00000
    677      10.6556      0.00000
    678      10.6778      0.00000
    679      10.7117      0.00000
    680      10.7254      0.00000
 Fermi energy:        -1.4996102115

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0162      1.00000
      2     -23.7138      1.00000
      3     -23.7064      1.00000
      4     -23.6933      1.00000
      5     -23.6384      1.00000
      6     -23.5732      1.00000
      7     -23.5636      1.00000
      8     -23.5419      1.00000
      9     -23.4987      1.00000
     10     -23.3201      1.00000
     11     -23.3060      1.00000
     12     -23.2870      1.00000
     13     -23.2450      1.00000
     14     -23.2235      1.00000
     15     -23.2180      1.00000
     16     -23.1792      1.00000
     17     -23.1548      1.00000
     18     -23.0833      1.00000
     19     -23.0063      1.00000
     20     -22.9982      1.00000
     21     -22.9865      1.00000
     22     -22.9615      1.00000
     23     -22.9466      1.00000
     24     -22.9385      1.00000
     25     -22.9347      1.00000
     26     -22.9198      1.00000
     27     -22.8983      1.00000
     28     -22.8794      1.00000
     29     -22.7353      1.00000
     30     -22.5672      1.00000
     31     -22.5577      1.00000
     32     -22.5453      1.00000
     33     -22.4858      1.00000
     34     -22.4464      1.00000
     35     -22.3718      1.00000
     36     -22.3664      1.00000
     37     -22.3291      1.00000
     38     -22.3109      1.00000
     39     -22.2904      1.00000
     40     -22.2851      1.00000
     41     -22.2699      1.00000
     42     -22.2580      1.00000
     43     -22.2418      1.00000
     44     -22.2118      1.00000
     45     -22.0915      1.00000
     46     -22.0539      1.00000
     47     -21.9371      1.00000
     48     -21.8874      1.00000
     49     -21.8750      1.00000
     50     -21.8598      1.00000
     51     -21.8474      1.00000
     52     -21.8397      1.00000
     53     -21.8110      1.00000
     54     -21.8012      1.00000
     55     -21.7841      1.00000
     56     -21.7801      1.00000
     57     -21.7779      1.00000
     58     -21.7692      1.00000
     59     -21.7678      1.00000
     60     -21.7656      1.00000
     61     -21.7608      1.00000
     62     -21.7600      1.00000
     63     -21.7470      1.00000
     64     -21.7456      1.00000
     65     -21.7348      1.00000
     66     -21.6726      1.00000
     67     -21.6140      1.00000
     68     -21.4983      1.00000
     69     -21.4911      1.00000
     70     -21.4772      1.00000
     71     -21.4320      1.00000
     72     -21.4267      1.00000
     73     -21.4005      1.00000
     74     -21.3784      1.00000
     75     -21.3695      1.00000
     76     -21.3455      1.00000
     77     -21.3370      1.00000
     78     -21.3174      1.00000
     79     -21.3116      1.00000
     80     -21.2975      1.00000
     81     -21.2839      1.00000
     82     -21.2615      1.00000
     83     -21.2422      1.00000
     84     -21.2182      1.00000
     85     -21.1613      1.00000
     86     -21.1412      1.00000
     87     -21.0948      1.00000
     88     -21.0908      1.00000
     89     -21.0821      1.00000
     90     -21.0587      1.00000
     91     -21.0544      1.00000
     92     -21.0510      1.00000
     93     -21.0137      1.00000
     94     -21.0115      1.00000
     95     -20.9986      1.00000
     96     -20.9958      1.00000
     97     -20.9754      1.00000
     98     -20.9653      1.00000
     99     -20.9543      1.00000
    100     -20.9522      1.00000
    101     -20.9410      1.00000
    102     -20.9347      1.00000
    103     -20.9261      1.00000
    104     -20.9199      1.00000
    105     -20.9121      1.00000
    106     -20.9068      1.00000
    107     -20.8917      1.00000
    108     -20.8888      1.00000
    109     -20.8876      1.00000
    110     -20.8822      1.00000
    111     -20.8768      1.00000
    112     -20.8730      1.00000
    113     -20.8448      1.00000
    114     -20.8373      1.00000
    115     -20.7407      1.00000
    116     -20.7314      1.00000
    117     -20.7254      1.00000
    118     -20.7123      1.00000
    119     -20.6885      1.00000
    120     -20.6807      1.00000
    121     -20.6579      1.00000
    122     -20.5623      1.00000
    123     -20.5538      1.00000
    124     -20.5420      1.00000
    125     -20.5343      1.00000
    126     -20.5198      1.00000
    127     -20.5036      1.00000
    128     -20.4828      1.00000
    129     -13.6091      1.00000
    130     -13.5736      1.00000
    131     -13.5623      1.00000
    132     -13.5452      1.00000
    133     -13.5430      1.00000
    134     -13.5136      1.00000
    135     -13.5135      1.00000
    136     -13.5046      1.00000
    137     -13.4894      1.00000
    138     -13.4881      1.00000
    139     -13.4844      1.00000
    140     -13.4567      1.00000
    141     -13.4497      1.00000
    142     -13.4473      1.00000
    143     -13.4463      1.00000
    144     -13.4413      1.00000
    145     -13.4397      1.00000
    146     -13.4343      1.00000
    147     -13.4277      1.00000
    148     -13.4217      1.00000
    149     -13.4195      1.00000
    150     -13.4184      1.00000
    151     -13.4174      1.00000
    152     -13.4162      1.00000
    153     -13.4137      1.00000
    154     -13.4071      1.00000
    155     -13.4011      1.00000
    156     -13.3978      1.00000
    157     -13.3952      1.00000
    158     -13.3939      1.00000
    159     -13.3937      1.00000
    160     -13.3884      1.00000
    161     -13.3860      1.00000
    162     -13.3749      1.00000
    163     -13.3739      1.00000
    164     -13.3712      1.00000
    165     -13.3658      1.00000
    166     -13.3643      1.00000
    167     -13.3638      1.00000
    168     -13.3615      1.00000
    169     -13.3550      1.00000
    170     -13.3544      1.00000
    171     -13.3490      1.00000
    172     -13.3441      1.00000
    173     -13.3413      1.00000
    174     -13.3226      1.00000
    175     -13.3148      1.00000
    176     -13.3039      1.00000
    177     -11.6732      1.00000
    178     -11.4562      1.00000
    179     -11.3841      1.00000
    180     -11.2961      1.00000
    181     -11.0392      1.00000
    182     -10.9732      1.00000
    183     -10.8922      1.00000
    184     -10.8453      1.00000
    185     -10.7629      1.00000
    186     -10.7472      1.00000
    187     -10.6939      1.00000
    188     -10.6545      1.00000
    189     -10.6222      1.00000
    190     -10.5890      1.00000
    191     -10.5507      1.00000
    192     -10.4650      1.00000
    193     -10.2110      1.00000
    194     -10.1277      1.00000
    195     -10.1080      1.00000
    196     -10.0556      1.00000
    197     -10.0287      1.00000
    198      -9.9825      1.00000
    199      -9.9587      1.00000
    200      -9.8832      1.00000
    201      -9.8518      1.00000
    202      -9.8029      1.00000
    203      -9.7735      1.00000
    204      -9.7171      1.00000
    205      -9.2593      1.00000
    206      -9.1206      1.00000
    207      -8.9958      1.00000
    208      -8.9381      1.00000
    209      -8.9012      1.00000
    210      -8.8492      1.00000
    211      -8.8398      1.00000
    212      -8.8223      1.00000
    213      -8.8016      1.00000
    214      -8.7873      1.00000
    215      -8.7663      1.00000
    216      -8.6744      1.00000
    217      -8.5770      1.00000
    218      -8.4678      1.00000
    219      -8.4087      1.00000
    220      -8.3815      1.00000
    221      -8.2566      1.00000
    222      -8.1985      1.00000
    223      -8.1467      1.00000
    224      -8.0360      1.00000
    225      -8.0017      1.00000
    226      -7.9951      1.00000
    227      -7.9695      1.00000
    228      -7.9433      1.00000
    229      -7.9322      1.00000
    230      -7.9129      1.00000
    231      -7.9057      1.00000
    232      -7.8963      1.00000
    233      -7.8431      1.00000
    234      -7.8404      1.00000
    235      -7.8279      1.00000
    236      -7.8059      1.00000
    237      -7.7812      1.00000
    238      -7.7581      1.00000
    239      -7.7514      1.00000
    240      -7.7187      1.00000
    241      -7.7139      1.00000
    242      -7.6801      1.00000
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    250      -7.4602      1.00000
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    252      -7.4055      1.00000
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    254      -7.3504      1.00000
    255      -7.3178      1.00000
    256      -7.3121      1.00000
    257      -7.2417      1.00000
    258      -6.9552      1.00000
    259      -6.8734      1.00000
    260      -6.8436      1.00000
    261      -6.8354      1.00000
    262      -6.7876      1.00000
    263      -6.7677      1.00000
    264      -6.7574      1.00000
    265      -6.7449      1.00000
    266      -6.7193      1.00000
    267      -6.7134      1.00000
    268      -6.6977      1.00000
    269      -6.6925      1.00000
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    271      -6.6449      1.00000
    272      -6.6028      1.00000
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    274      -6.5821      1.00000
    275      -6.5487      1.00000
    276      -6.5426      1.00000
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    278      -6.4763      1.00000
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    290      -6.2430      1.00000
    291      -6.2151      1.00000
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    295      -6.1501      1.00000
    296      -6.1302      1.00000
    297      -6.1197      1.00000
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    300      -6.0535      1.00000
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    573       7.3081      0.00000
    574       7.3227      0.00000
    575       7.4286      0.00000
    576       7.4983      0.00000
    577       7.5243      0.00000
    578       7.5503      0.00000
    579       7.8950      0.00000
    580       8.2183      0.00000
    581       8.3076      0.00000
    582       8.3379      0.00000
    583       8.3625      0.00000
    584       8.3994      0.00000
    585       8.4120      0.00000
    586       8.4347      0.00000
    587       8.5076      0.00000
    588       8.5255      0.00000
    589       8.5562      0.00000
    590       8.6141      0.00000
    591       8.6519      0.00000
    592       8.7152      0.00000
    593       8.8151      0.00000
    594       8.8337      0.00000
    595       8.8487      0.00000
    596       8.9371      0.00000
    597       8.9709      0.00000
    598       9.0221      0.00000
    599       9.0795      0.00000
    600       9.0970      0.00000
    601       9.1497      0.00000
    602       9.1825      0.00000
    603       9.1980      0.00000
    604       9.2322      0.00000
    605       9.2438      0.00000
    606       9.2593      0.00000
    607       9.2743      0.00000
    608       9.2756      0.00000
    609       9.3117      0.00000
    610       9.3327      0.00000
    611       9.3500      0.00000
    612       9.3644      0.00000
    613       9.3711      0.00000
    614       9.3941      0.00000
    615       9.4116      0.00000
    616       9.4184      0.00000
    617       9.4552      0.00000
    618       9.4653      0.00000
    619       9.4707      0.00000
    620       9.5071      0.00000
    621       9.5287      0.00000
    622       9.5737      0.00000
    623       9.5828      0.00000
    624       9.6049      0.00000
    625       9.6570      0.00000
    626       9.6619      0.00000
    627       9.6749      0.00000
    628       9.7052      0.00000
    629       9.7215      0.00000
    630       9.7477      0.00000
    631       9.7661      0.00000
    632       9.7704      0.00000
    633       9.7903      0.00000
    634       9.8029      0.00000
    635       9.8069      0.00000
    636       9.8137      0.00000
    637       9.8169      0.00000
    638       9.8401      0.00000
    639       9.8485      0.00000
    640       9.8601      0.00000
    641       9.8956      0.00000
    642       9.9166      0.00000
    643       9.9537      0.00000
    644       9.9630      0.00000
    645       9.9877      0.00000
    646      10.0279      0.00000
    647      10.0596      0.00000
    648      10.0781      0.00000
    649      10.1036      0.00000
    650      10.1203      0.00000
    651      10.1537      0.00000
    652      10.1785      0.00000
    653      10.1988      0.00000
    654      10.2254      0.00000
    655      10.2343      0.00000
    656      10.2488      0.00000
    657      10.2911      0.00000
    658      10.2997      0.00000
    659      10.3178      0.00000
    660      10.3369      0.00000
    661      10.3421      0.00000
    662      10.3627      0.00000
    663      10.3728      0.00000
    664      10.3790      0.00000
    665      10.4101      0.00000
    666      10.4162      0.00000
    667      10.4769      0.00000
    668      10.5075      0.00000
    669      10.5253      0.00000
    670      10.5324      0.00000
    671      10.5559      0.00000
    672      10.5754      0.00000
    673      10.5816      0.00000
    674      10.5928      0.00000
    675      10.6017      0.00000
    676      10.6372      0.00000
    677      10.6723      0.00000
    678      10.6914      0.00000
    679      10.7105      0.00000
    680      10.7382      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
-14.273  -0.001  -0.013 -13.304  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.271  -0.001  -0.013 -13.303  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.322   0.001  -0.002
-13.303  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.322  -0.011  -0.003 -12.416   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.803   0.078  -0.148  -0.816  -0.081   0.137  -0.022   0.000   0.014  -0.007   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.013  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.013  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.816  -0.081   0.137   0.838   0.085  -0.125   0.024   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.013   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.013  -0.539  -0.125  -0.009   0.580  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.024   0.055  -0.052   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.007   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.014  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.014  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.108
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.427   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.466   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.025   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.689
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.558   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.284
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.741   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.302
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.288
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.722   0.000   5.284
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.731   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.293
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.337   6.279 873.743



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.154   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.075
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    598.5144: real time    601.3534
    FORNL :  cpu time      0.8257: real time      0.8291
    STRESS:  cpu time      2.5084: real time      2.5194
    FORCOR:  cpu time      0.1970: real time      0.1978
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.84773-13353.73395-14538.27336   287.93353  -262.13591   847.98140
  Hartree  8687.72822  9735.66251  8646.42090   179.11902  -189.67035   689.68462
  E(xc)   -3262.52253 -3258.48301 -3261.69450    -0.92736     0.10889     0.37810
  Local   -9993.75975-12206.66349 -9915.82662  -461.30373   451.91385 -1537.36294
  n-local  -527.48109  -577.41127  -540.93219    13.06449    -2.19121    -4.56085
  augment   651.10302   657.08067   651.04677    -4.08137     0.32615    -0.33649
  Kinetic 19632.17489 19646.14017 19617.39410   -11.50752    12.22699     2.44462
  Fock    -3084.92686 -3081.98121 -3084.67383    -0.07871    -1.04294     0.52772
  -------------------------------------------------------------------------------------
  Total     -38.31144   -42.16921   -29.31834     2.21834     9.53546    -1.24382
  in kB     -20.25299   -22.29236   -15.49887     1.17271     5.04083    -0.65753
  external pressure =      -19.35 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
 -----------------------------------------------------------------------------------------------
   0.460E+01 -.542E+01 0.233E+02   -.504E+01 0.566E+01 -.229E+02   0.317E+00 -.176E+00 -.304E+00
   0.175E+01 -.104E+02 0.242E+02   -.208E+01 0.101E+02 -.237E+02   0.245E+00 0.239E+00 -.369E+00
   0.267E+02 -.985E+01 0.315E+02   -.262E+02 0.868E+01 -.309E+02   -.363E+00 0.865E+00 -.409E+00
   0.477E+01 -.822E+01 0.286E+02   -.502E+01 0.787E+01 -.281E+02   0.185E+00 0.254E+00 -.352E+00
   0.400E+01 -.604E+01 0.278E+02   -.428E+01 0.579E+01 -.273E+02   0.208E+00 0.182E+00 -.387E+00
   0.709E+01 -.716E+01 0.233E+02   -.735E+01 0.688E+01 -.228E+02   0.191E+00 0.210E+00 -.336E+00
   -.135E+02 -.124E+02 0.348E+02   0.128E+02 0.120E+02 -.342E+02   0.531E+00 0.338E+00 -.451E+00
   0.288E+01 -.125E+01 0.193E+02   -.325E+01 0.104E+01 -.190E+02   0.271E+00 0.153E+00 -.229E+00
   -.467E+01 0.138E+02 -.286E+02   0.482E+01 -.132E+02 0.280E+02   -.110E+00 -.417E+00 0.419E+00
   -.589E+01 0.489E+01 -.206E+02   0.613E+01 -.463E+01 0.203E+02   -.170E+00 -.191E+00 0.242E+00
   -.675E+00 -.135E+02 -.371E+02   0.113E+01 0.130E+02 0.362E+02   -.330E+00 0.383E+00 0.689E+00
   -.388E+01 0.553E+01 -.251E+02   0.422E+01 -.525E+01 0.247E+02   -.249E+00 -.201E+00 0.331E+00
   -.329E+01 0.876E+01 -.262E+02   0.369E+01 -.837E+01 0.256E+02   -.299E+00 -.284E+00 0.404E+00
   -.610E+01 0.164E+01 -.334E+02   0.655E+01 -.168E+01 0.333E+02   -.328E+00 0.213E-01 0.968E-01
   -.320E+01 0.596E+01 -.275E+02   0.356E+01 -.571E+01 0.269E+02   -.264E+00 -.187E+00 0.465E+00
   -.478E+01 0.429E+01 -.275E+02   0.505E+01 -.401E+01 0.271E+02   -.197E+00 -.204E+00 0.330E+00
   -.140E+02 -.126E+01 -.482E+01   0.131E+02 0.111E+01 0.410E+01   0.949E+00 0.163E+00 0.747E+00
   -.106E+02 -.714E+01 -.696E+01   0.990E+01 0.647E+01 0.621E+01   0.794E+00 0.732E+00 0.791E+00
   -.118E+02 -.788E+01 -.527E+01   0.111E+02 0.713E+01 0.447E+01   0.760E+00 0.806E+00 0.834E+00
   -.113E+02 -.878E+01 -.373E+01   0.109E+02 0.814E+01 0.308E+01   0.429E+00 0.693E+00 0.672E+00
   -.114E+02 -.569E+01 -.739E+01   0.107E+02 0.511E+01 0.653E+01   0.769E+00 0.626E+00 0.891E+00
   -.127E+02 -.544E+01 -.535E+01   0.119E+02 0.483E+01 0.460E+01   0.809E+00 0.665E+00 0.778E+00
   -.113E+02 -.819E+01 -.625E+01   0.105E+02 0.755E+01 0.547E+01   0.789E+00 0.694E+00 0.813E+00
   0.120E+02 0.756E+01 0.591E+01   -.113E+02 -.695E+01 -.513E+01   -.789E+00 -.664E+00 -.817E+00
   0.126E+02 0.495E+01 0.522E+01   -.119E+02 -.439E+01 -.448E+01   -.790E+00 -.613E+00 -.773E+00
   0.157E+02 0.940E+01 0.568E+01   -.152E+02 -.771E+01 -.624E+01   -.545E+00 -.180E+01 0.593E+00
   0.117E+02 0.804E+01 0.652E+01   -.110E+02 -.747E+01 -.551E+01   -.763E+00 -.624E+00 -.106E+01
   0.111E+02 0.695E+01 0.401E+01   -.102E+02 -.622E+01 -.336E+01   -.896E+00 -.797E+00 -.678E+00
   0.101E+02 0.196E+01 0.231E+01   -.940E+01 -.136E+01 -.144E+01   -.721E+00 -.656E+00 -.909E+00
   0.124E+02 0.695E+01 0.694E+01   -.115E+02 -.620E+01 -.627E+01   -.942E+00 -.820E+00 -.692E+00
   0.129E+02 0.960E+01 0.280E+01   -.121E+02 -.911E+01 -.192E+01   -.917E+00 -.534E+00 -.912E+00
   -.187E+02 -.148E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.136E+00 0.340E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.223E+01 -.683E+00 0.738E+00
   -.216E+02 -.126E+02 -.135E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.106E+00 0.762E+00
   -.177E+02 -.639E+01 -.183E+02   0.201E+02 0.646E+01 0.182E+02   -.235E+01 -.712E-01 0.115E+00
   -.175E+02 -.110E+02 -.187E+02   0.196E+02 0.112E+02 0.181E+02   -.200E+01 -.205E+00 0.623E+00
   -.189E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.456E+00 0.355E+00
   -.194E+02 -.110E+02 -.170E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.280E+00 0.564E+00
   -.184E+02 -.980E+01 -.197E+02   0.206E+02 0.100E+02 0.193E+02   -.219E+01 -.246E+00 0.405E+00
   0.241E+02 0.131E+02 0.211E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.721E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.141E+02 -.180E+02   0.204E+01 0.243E+00 -.649E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.682E+00 -.753E+00
   0.197E+02 0.105E+02 0.173E+02   -.217E+02 -.108E+02 -.169E+02   0.201E+01 0.396E+00 -.418E+00
   0.199E+01 0.978E+01 0.196E+02   -.338E+01 -.102E+02 -.188E+02   0.138E+01 0.418E+00 -.804E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.435E+00 -.492E+00
   0.180E+02 0.119E+02 0.171E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.262E+00 -.590E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.113E+02 -.172E+02   0.214E+01 0.258E+00 -.492E+00
   -.673E+01 0.768E+01 -.211E+02   0.931E+01 -.755E+01 0.186E+02   -.255E+01 -.126E+00 0.248E+01
   0.260E+01 0.230E+01 -.357E+02   -.888E+00 -.263E+01 0.343E+02   -.170E+01 0.334E+00 0.139E+01
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   -.746E+02 -.531E+02 0.722E+02   0.881E+02 0.599E+02 -.851E+02   -.109E+02 -.545E+01 0.105E+02
   -.734E+02 -.485E+02 0.731E+02   0.872E+02 0.551E+02 -.867E+02   -.111E+02 -.534E+01 0.110E+02
   -.716E+02 -.450E+02 0.703E+02   0.855E+02 0.517E+02 -.832E+02   -.113E+02 -.544E+01 0.105E+02
   -.747E+02 -.469E+02 0.738E+02   0.883E+02 0.535E+02 -.874E+02   -.110E+02 -.535E+01 0.110E+02
   0.756E+02 0.484E+02 -.734E+02   -.897E+02 -.550E+02 0.870E+02   0.114E+02 0.534E+01 -.110E+02
   0.888E+02 0.469E+02 -.771E+02   -.103E+03 -.536E+02 0.905E+02   0.116E+02 0.541E+01 -.108E+02
   0.758E+02 0.474E+02 -.753E+02   -.898E+02 -.541E+02 0.888E+02   0.114E+02 0.546E+01 -.109E+02
   0.733E+02 0.497E+02 -.748E+02   -.870E+02 -.570E+02 0.886E+02   0.111E+02 0.590E+01 -.111E+02
   0.717E+02 0.480E+02 -.744E+02   -.855E+02 -.544E+02 0.877E+02   0.112E+02 0.520E+01 -.108E+02
   0.663E+02 0.441E+02 -.808E+02   -.808E+02 -.506E+02 0.952E+02   0.117E+02 0.528E+01 -.117E+02
   0.701E+02 0.463E+02 -.733E+02   -.838E+02 -.528E+02 0.865E+02   0.111E+02 0.522E+01 -.107E+02
   0.738E+02 0.499E+02 -.766E+02   -.876E+02 -.566E+02 0.903E+02   0.112E+02 0.546E+01 -.111E+02
   -.207E+02 -.154E+02 -.591E+01   0.216E+02 0.171E+02 0.674E+01   -.926E+00 -.180E+01 -.837E+00
 -----------------------------------------------------------------------------------------------
   -.104E+01 -.341E+01 0.446E+01   0.178E-13 -.519E-12 0.180E-12   0.153E+01 0.225E+01 -.387E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60520      2.75426      4.92495        -0.003880      0.002385     -0.005613
      1.61415     -1.00578     11.89433        -0.000876      0.000043      0.000262
      2.00551     10.04783      4.97949        -0.008186      0.006284     -0.000621
     -0.17586      6.50435     11.86886        -0.002727     -0.000155     -0.000049
     10.92124      2.64371      4.97674         0.000932     -0.002104      0.000831
      8.94786     -1.00235     11.84801        -0.001789      0.000385     -0.000354
      9.01092     10.07855      5.01622         0.004429      0.003606     -0.001504
      7.11829      6.52613     11.80302         0.000147     -0.002631      0.002930
     -0.09462      1.27407      1.87393         0.004746     -0.002794      0.002242
     -2.07832     -2.46086      8.83401         0.005573      0.001040     -0.001979
     -1.85976      8.62287      1.83576         0.002539      0.005808      0.004208
     -3.84842      5.08485      8.78812         0.002902      0.001313      0.000281
      7.30256      1.24813      1.89226        -0.000786     -0.003762      0.001505
      5.32764     -2.47987      8.88565        -0.000606     -0.002907     -0.001422
      5.47631      8.72962      1.87908         0.000482      0.000423      0.002033
      3.47540      5.08349      8.79513        -0.000225      0.000072     -0.000550
      1.87428     -5.24845     12.33856         0.000883     -0.002659     -0.001162
      2.03233      5.94794      5.46590        -0.001379      0.002068      0.004580
      0.05387      2.30161     12.34094         0.001634     -0.000856      0.000271
     11.16726     -1.59404      5.45735         0.000068      0.001406      0.002617
      9.18060     -5.23477     12.34187         0.001988     -0.002582      0.002190
      9.35995      5.93266      5.46008         0.002952     -0.000911      0.000640
      7.37674      2.28603     12.34072        -0.001071     -0.001385     -0.000797
     -0.29440      5.43594      1.40847         0.000398     -0.000609     -0.006110
     -2.27702      1.81421      8.30072         0.000123      0.000833     -0.001015
     -2.11618     13.01646      1.36103        -0.002961      0.000656     -0.005276
     -4.09340      9.29861      8.31216         0.000700     -0.001636     -0.000622
      7.02182      5.43774      1.42490        -0.000630     -0.000192     -0.001213
      5.04466      1.78301      8.30059        -0.000902     -0.000969     -0.000086
      5.22346     12.95584      1.41662         0.000633     -0.001769      0.001048
      3.23955      9.32072      8.29414        -0.002397     -0.000453      0.003557
      3.83211      5.41011      1.16462        -0.000223     -0.003038     -0.005940
      1.84786      1.77345      8.05133        -0.002762      0.001610     -0.000014
      2.02226     12.90074      1.17815        -0.001480     -0.001256     -0.002803
      0.03661      9.30493      8.02326         0.003796      0.001280      0.001348
     11.15898      5.38618      1.17436        -0.005404      0.002712     -0.006217
      9.18689      1.74369      8.06529         0.002605     -0.001273      0.002094
      9.34110     12.91221      1.16833        -0.000423      0.002845     -0.003948
      7.36634      9.24554      8.07579        -0.001989     -0.000714     -0.000356
     -0.32105     -1.49587      5.75389         0.000307      0.003295     -0.001667
     -2.27233     -5.16990     12.56201        -0.003994     -0.010373      0.015503
     -2.09566      5.98021      5.70459        -0.002625      0.008980     -0.003706
     -4.07798      2.33412     12.58051        -0.001330      0.000662     -0.004194
      7.13126     -1.53954      5.71745         0.003347      0.005042      0.006962
      5.05724     -5.18152     12.58361         0.003688      0.000306     -0.001819
      5.22942      5.98264      5.71619         0.000668     -0.001396      0.001407
      3.24529      2.34349     12.58575        -0.001003      0.000132      0.001912
      3.78814      2.45143      1.03501         0.001480     -0.001462     -0.001486
      1.71173     -1.22695      8.04156        -0.002802     -0.001801      0.003593
      1.96572      9.92908      1.07326        -0.002229     -0.001965     -0.000284
     -0.02175      6.30277      7.94965         0.010450      0.007845     -0.008678
     11.10637      2.40626      1.07945         0.004386     -0.000912     -0.000283
      9.16595     -1.23906      7.97825         0.002621     -0.001683      0.003467
      9.30580      9.92701      1.07654         0.002303      0.006733      0.000492
      7.31724      6.26850      7.95596         0.003929     -0.004400      0.002791
     -0.23185      1.47385      5.80836        -0.009765     -0.001632      0.012594
     -2.21816     -2.19340     12.67086         0.000291      0.021068      0.006056
     -2.05975      8.95600      5.81737         0.000723      0.001082      0.002791
     -4.01767      5.31259     12.67288         0.003689      0.002235     -0.000615
      7.08948      1.44106      5.81656         0.002041     -0.003598      0.003540
      5.09812     -2.20230     12.69098         0.009928      0.004148      0.006098
      5.29996      8.96276      5.81176         0.010792      0.004994     -0.014453
      3.29054      5.32371     12.67545        -0.002418     -0.012323      0.016582
      3.62193     -0.15398      2.65556        -0.015206      0.005065      0.009434
      1.63496     -3.85018      9.63566        -0.003397      0.008077      0.001027
      1.82808      7.31702      2.73530         0.000313     -0.000916     -0.000819
     -0.14806      3.69869      9.61872        -0.001350     -0.001707     -0.000344
     10.95304     -0.20669      2.74364         0.000761     -0.000846      0.000665
      8.97545     -3.85448      9.63134        -0.011980     -0.001269     -0.001714
      9.16278      7.31217      2.73917        -0.002387      0.004559     -0.003958
      7.18090      3.65693      9.62317        -0.000741     -0.001424      0.000973
     -0.09157      4.07143      4.13322        -0.005109     -0.005133      0.002155
     -2.07288      0.42371     11.01414        -0.000170     -0.001022     -0.003777
     -2.06583     11.53197      4.09778         0.004632      0.006241     -0.001174
     -3.87146      7.92564     11.02073         0.011365     -0.004296     -0.004930
      7.22313      4.05695      4.14882         0.002093     -0.002134     -0.001230
      5.23841      0.41349     11.02393        -0.000771      0.000371     -0.000009
      5.48149     11.56167      4.12176         0.005041     -0.003935     -0.006033
      3.45027      7.93539     11.01097         0.002493      0.000087     -0.004295
     -1.82311     -1.98404      5.84269         0.000299      0.000212     -0.000411
     -3.79691     -5.61579     12.70908         0.006171      0.002242     -0.001142
     -3.62197      5.54350      5.83473        -0.006339     -0.000322     -0.001659
     -5.60513      1.89350     12.71659         0.000784     -0.001142     -0.001544
      5.61084     -2.03644      5.87048         0.001721      0.002528      0.002985
      3.53682     -5.64189     12.72553         0.002878     -0.001041     -0.000804
      3.69853      5.55246      5.85013         0.000489      0.000072     -0.001327
      1.71835      1.90647     12.73564        -0.003627     -0.001446     -0.000798
      5.35966      5.84984      1.03569         0.001087      0.000513      0.000232
      3.38118      2.18262      7.91343         0.001704     -0.000369     -0.002424
      3.54789     13.34182      1.06092        -0.006060     -0.001829     -0.001141
      1.57328      9.71435      7.88877        -0.002406     -0.001448      0.001818
     12.68686      5.82745      1.03066         0.001847      0.001225     -0.000585
     10.70689      2.19995      7.90835         0.000201      0.001813      0.001332
     10.86631     13.36327      1.02205        -0.001140      0.001461     -0.004379
      8.89125      9.68950      7.93670         0.001679     -0.001663      0.000847
      3.93206      1.39001      2.25403        -0.000869      0.000617      0.000181
      1.81855     -2.25265      9.28175        -0.007010     -0.001666      0.004577
      2.09311      8.88326      2.31032        -0.000643      0.001986     -0.004454
      0.10239      5.27350      9.20222        -0.001238     -0.000429      0.003048
     11.22004      1.35937      2.31749         0.000616      0.001375     -0.001629
      9.27355     -2.29139      9.21008         0.004257     -0.002697      0.004049
      9.42208      8.88119      2.31554        -0.002029     -0.003153      0.002016
      7.45052      5.21907      9.18756         0.000276      0.000243     -0.000298
     -0.35397      2.50520      4.56227         0.000241      0.009745     -0.006893
     -2.33934     -1.14356     11.43770         0.001323     -0.002432      0.000036
     -2.23285     10.00281      4.55741         0.004198      0.002495      0.001447
     -4.14281      6.36104     11.44315        -0.000838      0.001154     -0.001765
      6.96034      2.49055      4.58323         0.000971      0.000233     -0.001995
      4.97313     -1.15129     11.45785        -0.003171      0.000512     -0.000372
      5.18825     10.00400      4.56536         0.001087     -0.005968      0.004948
      3.17977      6.36994     11.43716        -0.002031      0.004040     -0.006628
      5.05348      2.38263      0.08938         0.003341     -0.001051      0.000865
      2.98031     -1.42341      7.08381         0.002357     -0.003657      0.005845
      3.22416      9.87450      0.10992        -0.000199      0.001109     -0.001833
      1.24039      6.22589      6.99057        -0.003405      0.002168      0.003334
     12.36976      2.32246      0.12153        -0.002192      0.001349      0.000773
     10.40905     -1.33055      6.99974         0.006570     -0.000418      0.000705
     10.57323      9.84684      0.12380        -0.005060     -0.001289      0.003871
      8.57200      6.20941      6.98748        -0.000057     -0.001695      0.000467
     -1.48806      1.54927      6.77102         0.002452      0.002027     -0.007129
     -3.47508     -2.12434     13.63668        -0.003619     -0.001775      0.001996
     -3.31305      9.03448      6.77519        -0.000362     -0.000129     -0.000162
     -5.28536      5.38481     13.62642        -0.004641     -0.001233     -0.003041
      5.81330      1.47308      6.76344         0.000543     -0.001122     -0.000312
      3.84085     -2.13671     13.65483        -0.005112     -0.002486      0.002268
      4.03097      9.05666      6.76173        -0.000890     -0.001678     -0.001268
      2.02732      5.40535     13.63349         0.001680     -0.000585     -0.003577
      4.83634     -1.09219      2.12846         0.003324     -0.005932     -0.005117
      2.88579     -4.65704      8.96109         0.000625      0.000287     -0.002690
      3.05968      6.45422      2.11197        -0.001059      0.000773      0.003538
      1.08795      2.84496      8.97873         0.000813      0.001969      0.000286
     12.18359     -1.07854      2.12467        -0.002376      0.001257      0.003290
     10.19706     -4.74274      9.01979         0.001864     -0.004570      0.003837
     10.39917      6.44594      2.12016         0.001411      0.000442      0.001699
      8.41736      2.78204      9.02184        -0.000609     -0.001342      0.003353
     -1.32298      4.94276      4.74974         0.000276      0.001755     -0.004277
     -3.30804      1.28501     11.63735         0.000514      0.000796     -0.002339
      0.49853     -2.55096      4.82665        -0.004288      0.005381      0.000128
     -5.10141      8.80791     11.62754        -0.001840      0.003901     -0.001149
      5.98910      4.92448      4.77047         0.001881     -0.002853      0.001146
      4.00914      1.28928     11.63946         0.002746     -0.001984     -0.003454
      4.28181     12.46189      4.75573         0.001625     -0.003695     -0.001234
      2.22838      8.81324     11.63351         0.002892      0.003230     -0.000656
      3.64604     -0.16117      4.26938        -0.008790     -0.006579     -0.006516
      1.75193     -3.92296     11.22353         0.001507     -0.000690      0.003469
      1.91882      7.27535      4.33530        -0.000288      0.001145     -0.000319
     -0.05438      3.63424     11.21573        -0.000729      0.003679     -0.003021
     11.03281     -0.25975      4.34267        -0.001837     -0.000513     -0.000244
      9.04282     -3.89755     11.22905        -0.001031     -0.001653      0.003820
      9.24404      7.26612      4.33839        -0.000410     -0.001119      0.002653
      7.24786      3.62028     11.22241        -0.002281     -0.000221     -0.000618
     -0.17158      4.10898      2.53460         0.000067      0.001026     -0.002786
     -2.15339      0.47768      9.41623         0.003065      0.000021      0.000308
     -1.96506     11.69648      2.53617         0.003632      0.005728      0.000838
     -3.95020      7.96428      9.42210        -0.001090     -0.002513      0.005558
      7.13364      4.10524      2.55026        -0.000653     -0.002619      0.002507
      5.15359      0.45040      9.42370        -0.000172     -0.000184      0.001652
      5.37699     11.61134      2.52628         0.000684     -0.000149      0.005076
      3.36038      7.98812      9.41215         0.002576     -0.001880      0.001420
      3.67064      3.90390      1.75365         0.002062      0.001173      0.001642
      1.66839      0.26906      8.65523        -0.000663      0.001712     -0.000316
      1.84395     11.39782      1.77220         0.000008      0.000712      0.000795
     -0.15387      7.79518      8.59238        -0.002932      0.000165      0.002594
     11.00246      3.87941      1.76448         0.001122     -0.000524      0.001246
      9.05734      0.23353      8.65690         0.004543     -0.000958      0.001933
      9.20877     11.40348      1.76015        -0.000623     -0.012503     -0.003532
      7.20300      7.73606      8.65348        -0.000912     -0.002645     -0.000398
     -0.12974     -0.01168      5.14018        -0.000830      0.001588     -0.001947
     -2.11411     -3.66168     11.97247         0.001966     -0.001652     -0.009246
     -1.92519      7.49739      5.12757        -0.001109     -0.000801     -0.001904
     -3.90767      3.84089     11.99347        -0.002193     -0.006554     -0.004077
      7.21839     -0.03162      5.12520         0.002360     -0.001643      0.002545
      5.20569     -3.67177     11.99589        -0.000853     -0.002201     -0.001300
      5.39956      7.49017      5.13064         0.003202     -0.003873      0.003756
      3.40207      3.85011     11.99413        -0.002801      0.002634     -0.000973
      1.31356      4.54023      4.72708        -0.001562      0.001418     -0.000454
     -0.66973      0.89193     11.61154         0.001103      0.000927     -0.000342
     -0.49847     11.95599      4.63091        -0.002267      0.007145      0.009501
     -2.46456      8.37968     11.62127        -0.001175      0.002188      0.000583
      8.63089      4.52423      4.73455        -0.001665     -0.002714     -0.000765
      6.64726      0.87959     11.61009        -0.002748     -0.001779     -0.001132
      6.89051     12.01381      4.71533        -0.001333     -0.002370      0.000761
      4.86078      8.39474     11.59977         0.001990     -0.003718      0.000311
      2.21061     -0.61681      2.08460         0.002094      0.006277     -0.008668
      0.23896     -4.33305      9.03764        -0.002394     -0.004263      0.001824
      0.42081      6.84758      2.14775         0.000190     -0.000091      0.000235
     -1.55327      3.22412      9.03099         0.004383      0.005201      0.001333
      9.54668     -0.67282      2.15190        -0.003166      0.000194     -0.001819
      7.56685     -4.30473      9.02609         0.008471      0.003729      0.004855
      7.75674      6.84363      2.15077         0.000275     -0.001305     -0.001066
      5.78100      3.18878      9.01693         0.004313      0.001104     -0.000165
      1.17298      1.77505      6.56943        -0.000849      0.000990      0.000068
     -0.81857     -1.88259     13.44222        -0.002724     -0.002209     -0.001529
     -0.65808      9.35965      6.53782        -0.002440     -0.000806     -0.002608
     -2.62726      5.62728     13.45735        -0.001122     -0.002199      0.001123
      8.47821      1.75735      6.59705        -0.000101      0.000067      0.001793
      6.50000     -1.89529     13.45704        -0.003225     -0.002737      0.001670
      6.69145      9.27210      6.59033         0.000832      0.001016      0.002778
      4.68579      5.63081     13.45251        -0.003916      0.001193     -0.002575
      2.38682      2.12914      0.28069         0.004379      0.001996     -0.006194
      0.33408     -1.52490      7.23954        -0.000543      0.002127     -0.003504
      0.56599      9.61391      0.30706         0.000133     -0.001185     -0.001694
     -1.41511      5.96156      7.18257        -0.001284      0.001409     -0.002144
      9.70929      2.10415      0.30497        -0.001164     -0.000119     -0.001950
      7.77322     -1.54835      7.20333         0.002260     -0.002408     -0.002036
      7.90843      9.62611      0.30301        -0.003081     -0.000197     -0.000806
      5.91408      5.95792      7.19359        -0.002148     -0.004959     -0.001178
      3.92882     -1.41188      5.54143         0.001360      0.005345      0.005188
 -----------------------------------------------------------------------------------
    total drift:                               -0.004576      0.000221      0.009207


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10068344 eV

  energy  without entropy=    -2090.10068344  energy(sigma->0) =    -2090.10068344

 d Force = 0.9572481E-04[ 0.359E-04, 0.156E-03]  d Energy = 0.9200796E-04 0.372E-05
 d Force = 0.2224184E+00[ 0.222E+00, 0.223E+00]  d Ewald  = 0.2224190E+00-0.594E-06


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


    POTLOK:  cpu time      2.8865: real time      2.8986


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.375E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2414
 eigenvalue spectrum of G is  0.2414  0.2414


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


    WAVPRE:  cpu time      0.0202: real time      0.0316
    FEWALD:  cpu time      0.0121: real time      0.0122

 real space projection operators:
  total allocation   :      20741.02 KBytes
  max/ min on nodes  :       1240.70        469.28

    ORTHCH:  cpu time      0.5819: real time      0.5848
    POTLOK:  cpu time      2.8803: real time      2.8934
    EDDIAG:  cpu time    281.7879: real time    283.1019
    CHARGE:  cpu time      0.1761: real time      0.1769
 writing wavefunctions
     LOOP+:  cpu time   6020.7988: real time   6076.0343


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




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


    POTLOK:  cpu time      4.4831: real time      4.5062
    SETDIJ:  cpu time      2.8232: real time      2.8740
    TRIAL :  cpu time    287.2776: real time    288.6543
    CORREC:  cpu time    289.6915: real time    291.0148
    CHARGE:  cpu time      0.1751: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time    584.4626: real time    587.2372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3633858E-03  (-0.3390808E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158865 magnetization       3.7737237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.18634117
  -Hartree energ DENC   =    -27069.81260561
  -exchange      EXHF   =      4802.80850133
  -V(xc)+E(xc)   XCENC  =      1968.66459072
  PAW double counting   =    318994.54062396  -318116.94749900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.94530864
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10031933 eV

  energy without entropy =    -2090.10031933  energy(sigma->0) =    -2090.10031933
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1859: real time      0.1868
    SETDIJ:  cpu time      2.6900: real time      2.7008
    TRIAL :  cpu time    338.1512: real time    339.7162
    CORREC:  cpu time    324.3023: real time    325.8574
    CHARGE:  cpu time      0.1758: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    665.5062: real time    668.6507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3390315E-03  (-0.6624645E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158723 magnetization       3.7737056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.18634117
  -Hartree energ DENC   =    -27069.81902385
  -exchange      EXHF   =      4802.80841710
  -V(xc)+E(xc)   XCENC  =      1968.66470528
  PAW double counting   =    318997.30544270  -318119.71307355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93850396
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10065836 eV

  energy without entropy =    -2090.10065836  energy(sigma->0) =    -2090.10065836
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2027: real time      0.2038
    SETDIJ:  cpu time      2.6941: real time      2.7049
    TRIAL :  cpu time    346.8582: real time    352.1243
    CORREC:  cpu time    305.1313: real time    311.9818
    CHARGE:  cpu time      0.1773: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time    655.0648: real time    667.1967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6624548E-04  (-0.1298565E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158905 magnetization       3.7737080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.18634117
  -Hartree energ DENC   =    -27069.82093069
  -exchange      EXHF   =      4802.80841196
  -V(xc)+E(xc)   XCENC  =      1968.66464567
  PAW double counting   =    318995.72469595  -318118.13147344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93745198
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10072460 eV

  energy without entropy =    -2090.10072460  energy(sigma->0) =    -2090.10072460
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1864: real time      0.1874
    SETDIJ:  cpu time      2.6905: real time      2.7015
    TRIAL :  cpu time    316.4228: real time    322.1840
    CORREC:  cpu time    310.9802: real time    324.3868
    CHARGE:  cpu time      0.1750: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time    630.4558: real time    649.6450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298477E-04  (-0.3029617E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159003 magnetization       3.7737083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.18634117
  -Hartree energ DENC   =    -27069.81977534
  -exchange      EXHF   =      4802.80839972
  -V(xc)+E(xc)   XCENC  =      1968.66460523
  PAW double counting   =    318995.10614623  -318117.51299903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93849231
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10073759 eV

  energy without entropy =    -2090.10073759  energy(sigma->0) =    -2090.10073759
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1867: real time      0.1878
    SETDIJ:  cpu time      2.6898: real time      2.7006
    TRIAL :  cpu time    288.9518: real time    290.3729
    CORREC:  cpu time    289.7719: real time    291.1193
    CHARGE:  cpu time      0.1759: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    581.7775: real time    584.5623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3029266E-05  (-0.9356067E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159079 magnetization       3.7737058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.18634117
  -Hartree energ DENC   =    -27069.82131408
  -exchange      EXHF   =      4802.80863576
  -V(xc)+E(xc)   XCENC  =      1968.66469247
  PAW double counting   =    318995.36647084  -318117.77333609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93726743
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10074062 eV

  energy without entropy =    -2090.10074062  energy(sigma->0) =    -2090.10074062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1858: real time      0.1867
    SETDIJ:  cpu time      2.6890: real time      2.6997
    TRIAL :  cpu time    294.3096: real time    295.6746
    CORREC:  cpu time    290.3092: real time    291.5832
    EDDIAG:  cpu time    285.8081: real time    287.0545
    CHARGE:  cpu time      0.1791: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time    873.4818: real time    877.3919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9345777E-06  (-0.3358408E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159119 magnetization       3.7737037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.18634117
  -Hartree energ DENC   =    -27069.82186879
  -exchange      EXHF   =      4802.80874117
  -V(xc)+E(xc)   XCENC  =      1968.66471995
  PAW double counting   =    318995.79622103  -318118.20305369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93686388
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10074155 eV

  energy without entropy =    -2090.10074155  energy(sigma->0) =    -2090.10074155
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9242


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2423       2  -5.0959       3  -5.3172       4  -5.1160       5  -5.1444
       6  -5.1416       7  -5.1876       8  -5.1639       9  -5.1565      10  -5.1613
      11  -5.2936      12  -5.1101      13  -5.1633      14  -5.2349      15  -5.1365
      16  -5.1511      17 -70.6563      18 -70.7732      19 -70.7215      20 -70.7577
      21 -70.7365      22 -70.7339      23 -70.7193      24 -70.7602      25 -70.7107
      26 -71.0878      27 -70.7655      28 -70.7312      29 -70.7542      30 -70.7690
      31 -70.8279      32 -81.9796      33 -82.0582      34 -82.0758      35 -82.1271
      36 -81.9959      37 -81.9854      38 -82.0231      39 -82.0224      40 -82.2829
      41 -81.9876      42 -82.0344      43 -81.9707      44 -82.1371      45 -81.9731
      46 -82.0091      47 -81.9625      48 -81.9680      49 -82.2401      50 -81.9916
      51 -82.0069      52 -81.9789      53 -81.9883      54 -81.9795      55 -81.9741
      56 -82.0231      57 -81.9733      58 -82.3057      59 -82.0151      60 -82.0521
      61 -81.9614      62 -82.0589      63 -81.9633      64 -81.9352      65 -81.6683
      66 -81.6694      67 -81.6420      68 -81.6413      69 -81.6731      70 -81.6409
      71 -81.6174      72 -81.6630      73 -81.5928      74 -82.9188      75 -81.6326
      76 -81.6560      77 -81.6235      78 -81.7084      79 -81.6312      80 -63.5421
      81 -63.4129      82 -63.4286      83 -63.4074      84 -63.9779      85 -63.4053
      86 -63.4463      87 -63.3811      88 -63.4135      89 -63.4485      90 -63.4561
      91 -63.5071      92 -63.4395      93 -63.3921      94 -63.5512      95 -63.4520
      96 -64.3967      97 -64.3652      98 -64.2680      99 -64.2383     100 -64.2411
     101 -64.2798     102 -64.2416     103 -64.2294     104 -64.2696     105 -64.2130
     106 -65.0612     107 -64.2463     108 -64.2726     109 -64.2299     110 -64.3427
     111 -64.2280     112 -63.3188     113 -64.0993     114 -63.3162     115 -63.3392
     116 -63.3336     117 -63.3595     118 -63.3204     119 -63.3213     120 -63.3322
     121 -63.3276     122 -63.4926     123 -63.4544     124 -63.4068     125 -63.2978
     126 -63.4269     127 -63.3138     128 -64.3516     129 -64.2140     130 -64.1441
     131 -64.1568     132 -64.1386     133 -64.1677     134 -64.1416     135 -64.1093
     136 -64.1576     137 -64.0939     138 -64.9549     139 -64.1297     140 -64.1526
     141 -64.1041     142 -64.2700     143 -64.1154     144 -63.9379     145 -63.0834
     146 -63.1611     147 -63.0818     148 -63.1202     149 -63.1013     150 -63.1123
     151 -63.0764     152 -63.1267     153 -63.0578     154 -64.2475     155 -63.0991
     156 -63.1050     157 -63.0987     158 -63.1595     159 -63.1154     160 -64.1503
     161 -64.3214     162 -64.1889     163 -64.1846     164 -64.1279     165 -64.1504
     166 -64.1530     167 -64.1499     168 -64.2898     169 -64.1243     170 -64.2953
     171 -64.1395     172 -64.2605     173 -64.1275     174 -64.1737     175 -64.1034
     176 -63.1313     177 -63.0516     178 -66.8787     179 -63.0980     180 -63.0993
     181 -63.0707     182 -63.1685     183 -63.0904     184 -63.4041     185 -63.1394
     186 -63.1363     187 -63.0709     188 -63.0925     189 -63.1561     190 -63.0828
     191 -63.0994     192 -64.2635     193 -64.2143     194 -64.4385     195 -64.2691
     196 -64.2474     197 -64.1979     198 -64.2983     199 -64.2168     200 -64.2262
     201 -64.4892     202 -64.2181     203 -64.2220     204 -64.2130     205 -64.3044
     206 -64.2005     207 -64.2163     208 -42.8176



 E-fermi :  -1.5006     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.9017011874

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6804      1.00000
      2     -23.8251      1.00000
      3     -23.7279      1.00000
      4     -23.7115      1.00000
      5     -23.7047      1.00000
      6     -23.6434      1.00000
      7     -23.5780      1.00000
      8     -23.5480      1.00000
      9     -23.5045      1.00000
     10     -23.4550      1.00000
     11     -23.3446      1.00000
     12     -23.3295      1.00000
     13     -23.2991      1.00000
     14     -23.2530      1.00000
     15     -23.2290      1.00000
     16     -23.2247      1.00000
     17     -23.1837      1.00000
     18     -23.1718      1.00000
     19     -23.0697      1.00000
     20     -23.0249      1.00000
     21     -23.0096      1.00000
     22     -22.9987      1.00000
     23     -22.9759      1.00000
     24     -22.9531      1.00000
     25     -22.9481      1.00000
     26     -22.9397      1.00000
     27     -22.9247      1.00000
     28     -22.9037      1.00000
     29     -22.8843      1.00000
     30     -22.6901      1.00000
     31     -22.5910      1.00000
     32     -22.5816      1.00000
     33     -22.5604      1.00000
     34     -22.4911      1.00000
     35     -22.4520      1.00000
     36     -22.3787      1.00000
     37     -22.3739      1.00000
     38     -22.3425      1.00000
     39     -22.3185      1.00000
     40     -22.2968      1.00000
     41     -22.2954      1.00000
     42     -22.2840      1.00000
     43     -22.2729      1.00000
     44     -22.2479      1.00000
     45     -22.2173      1.00000
     46     -22.1148      1.00000
     47     -22.0734      1.00000
     48     -21.9502      1.00000
     49     -21.8983      1.00000
     50     -21.8836      1.00000
     51     -21.8692      1.00000
     52     -21.8563      1.00000
     53     -21.8485      1.00000
     54     -21.8208      1.00000
     55     -21.8135      1.00000
     56     -21.8071      1.00000
     57     -21.7889      1.00000
     58     -21.7853      1.00000
     59     -21.7827      1.00000
     60     -21.7751      1.00000
     61     -21.7720      1.00000
     62     -21.7708      1.00000
     63     -21.7657      1.00000
     64     -21.7649      1.00000
     65     -21.7518      1.00000
     66     -21.7499      1.00000
     67     -21.7404      1.00000
     68     -21.6740      1.00000
     69     -21.6452      1.00000
     70     -21.6142      1.00000
     71     -21.4966      1.00000
     72     -21.4833      1.00000
     73     -21.4734      1.00000
     74     -21.4333      1.00000
     75     -21.4189      1.00000
     76     -21.3944      1.00000
     77     -21.3818      1.00000
     78     -21.3683      1.00000
     79     -21.3418      1.00000
     80     -21.3377      1.00000
     81     -21.3248      1.00000
     82     -21.3157      1.00000
     83     -21.3034      1.00000
     84     -21.2872      1.00000
     85     -21.2129      1.00000
     86     -21.1766      1.00000
     87     -21.1135      1.00000
     88     -21.1008      1.00000
     89     -21.0913      1.00000
     90     -21.0836      1.00000
     91     -21.0663      1.00000
     92     -21.0573      1.00000
     93     -21.0431      1.00000
     94     -21.0209      1.00000
     95     -21.0175      1.00000
     96     -21.0046      1.00000
     97     -21.0010      1.00000
     98     -20.9812      1.00000
     99     -20.9722      1.00000
    100     -20.9602      1.00000
    101     -20.9544      1.00000
    102     -20.9462      1.00000
    103     -20.9391      1.00000
    104     -20.9310      1.00000
    105     -20.9232      1.00000
    106     -20.9163      1.00000
    107     -20.9116      1.00000
    108     -20.8960      1.00000
    109     -20.8937      1.00000
    110     -20.8917      1.00000
    111     -20.8871      1.00000
    112     -20.8806      1.00000
    113     -20.8502      1.00000
    114     -20.8425      1.00000
    115     -20.7472      1.00000
    116     -20.7365      1.00000
    117     -20.7305      1.00000
    118     -20.7172      1.00000
    119     -20.6932      1.00000
    120     -20.6858      1.00000
    121     -20.6631      1.00000
    122     -20.5665      1.00000
    123     -20.5598      1.00000
    124     -20.5474      1.00000
    125     -20.5390      1.00000
    126     -20.5240      1.00000
    127     -20.5090      1.00000
    128     -20.4878      1.00000
    129     -13.6139      1.00000
    130     -13.5779      1.00000
    131     -13.5668      1.00000
    132     -13.5493      1.00000
    133     -13.5477      1.00000
    134     -13.5183      1.00000
    135     -13.5178      1.00000
    136     -13.5082      1.00000
    137     -13.4927      1.00000
    138     -13.4922      1.00000
    139     -13.4886      1.00000
    140     -13.4614      1.00000
    141     -13.4532      1.00000
    142     -13.4498      1.00000
    143     -13.4488      1.00000
    144     -13.4446      1.00000
    145     -13.4428      1.00000
    146     -13.4376      1.00000
    147     -13.4298      1.00000
    148     -13.4244      1.00000
    149     -13.4222      1.00000
    150     -13.4209      1.00000
    151     -13.4197      1.00000
    152     -13.4190      1.00000
    153     -13.4160      1.00000
    154     -13.4098      1.00000
    155     -13.4030      1.00000
    156     -13.4001      1.00000
    157     -13.3975      1.00000
    158     -13.3965      1.00000
    159     -13.3962      1.00000
    160     -13.3917      1.00000
    161     -13.3882      1.00000
    162     -13.3774      1.00000
    163     -13.3758      1.00000
    164     -13.3739      1.00000
    165     -13.3681      1.00000
    166     -13.3665      1.00000
    167     -13.3660      1.00000
    168     -13.3638      1.00000
    169     -13.3572      1.00000
    170     -13.3567      1.00000
    171     -13.3514      1.00000
    172     -13.3465      1.00000
    173     -13.3439      1.00000
    174     -13.3245      1.00000
    175     -13.3168      1.00000
    176     -13.3063      1.00000
    177     -11.7200      1.00000
    178     -11.4837      1.00000
    179     -11.4116      1.00000
    180     -11.3090      1.00000
    181     -11.1029      1.00000
    182     -11.0400      1.00000
    183     -10.9009      1.00000
    184     -10.8970      1.00000
    185     -10.7985      1.00000
    186     -10.7668      1.00000
    187     -10.7361      1.00000
    188     -10.6846      1.00000
    189     -10.6300      1.00000
    190     -10.6153      1.00000
    191     -10.5795      1.00000
    192     -10.4905      1.00000
    193     -10.3162      1.00000
    194     -10.1919      1.00000
    195     -10.1359      1.00000
    196     -10.1038      1.00000
    197     -10.0742      1.00000
    198     -10.0294      1.00000
    199     -10.0054      1.00000
    200      -9.9705      1.00000
    201      -9.8906      1.00000
    202      -9.8455      1.00000
    203      -9.8045      1.00000
    204      -9.7781      1.00000
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    680      10.7239      0.00000
 Fermi energy:        -1.5006446301

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0163      1.00000
      2     -23.7138      1.00000
      3     -23.7067      1.00000
      4     -23.6930      1.00000
      5     -23.6386      1.00000
      6     -23.5731      1.00000
      7     -23.5634      1.00000
      8     -23.5416      1.00000
      9     -23.4991      1.00000
     10     -23.3200      1.00000
     11     -23.3058      1.00000
     12     -23.2869      1.00000
     13     -23.2446      1.00000
     14     -23.2235      1.00000
     15     -23.2174      1.00000
     16     -23.1790      1.00000
     17     -23.1548      1.00000
     18     -23.0829      1.00000
     19     -23.0063      1.00000
     20     -22.9979      1.00000
     21     -22.9862      1.00000
     22     -22.9615      1.00000
     23     -22.9465      1.00000
     24     -22.9383      1.00000
     25     -22.9345      1.00000
     26     -22.9191      1.00000
     27     -22.8987      1.00000
     28     -22.8793      1.00000
     29     -22.7355      1.00000
     30     -22.5671      1.00000
     31     -22.5576      1.00000
     32     -22.5452      1.00000
     33     -22.4858      1.00000
     34     -22.4465      1.00000
     35     -22.3717      1.00000
     36     -22.3663      1.00000
     37     -22.3284      1.00000
     38     -22.3107      1.00000
     39     -22.2905      1.00000
     40     -22.2845      1.00000
     41     -22.2701      1.00000
     42     -22.2577      1.00000
     43     -22.2424      1.00000
     44     -22.2115      1.00000
     45     -22.0914      1.00000
     46     -22.0544      1.00000
     47     -21.9374      1.00000
     48     -21.8874      1.00000
     49     -21.8743      1.00000
     50     -21.8599      1.00000
     51     -21.8478      1.00000
     52     -21.8396      1.00000
     53     -21.8104      1.00000
     54     -21.8010      1.00000
     55     -21.7837      1.00000
     56     -21.7794      1.00000
     57     -21.7776      1.00000
     58     -21.7695      1.00000
     59     -21.7667      1.00000
     60     -21.7661      1.00000
     61     -21.7604      1.00000
     62     -21.7600      1.00000
     63     -21.7469      1.00000
     64     -21.7450      1.00000
     65     -21.7352      1.00000
     66     -21.6727      1.00000
     67     -21.6147      1.00000
     68     -21.4984      1.00000
     69     -21.4913      1.00000
     70     -21.4773      1.00000
     71     -21.4320      1.00000
     72     -21.4268      1.00000
     73     -21.4006      1.00000
     74     -21.3783      1.00000
     75     -21.3693      1.00000
     76     -21.3457      1.00000
     77     -21.3370      1.00000
     78     -21.3175      1.00000
     79     -21.3115      1.00000
     80     -21.2977      1.00000
     81     -21.2842      1.00000
     82     -21.2622      1.00000
     83     -21.2426      1.00000
     84     -21.2187      1.00000
     85     -21.1616      1.00000
     86     -21.1412      1.00000
     87     -21.0946      1.00000
     88     -21.0909      1.00000
     89     -21.0822      1.00000
     90     -21.0588      1.00000
     91     -21.0545      1.00000
     92     -21.0509      1.00000
     93     -21.0138      1.00000
     94     -21.0115      1.00000
     95     -20.9988      1.00000
     96     -20.9960      1.00000
     97     -20.9756      1.00000
     98     -20.9652      1.00000
     99     -20.9543      1.00000
    100     -20.9525      1.00000
    101     -20.9409      1.00000
    102     -20.9345      1.00000
    103     -20.9261      1.00000
    104     -20.9203      1.00000
    105     -20.9125      1.00000
    106     -20.9066      1.00000
    107     -20.8919      1.00000
    108     -20.8892      1.00000
    109     -20.8878      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
-14.273  -0.001  -0.013 -13.304  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.271  -0.001  -0.013 -13.303  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.292  -0.012  -0.003 -13.322   0.001  -0.002
-13.303  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.322  -0.011  -0.003 -12.416   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.803   0.078  -0.148  -0.816  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.013  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.013  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.816  -0.081   0.137   0.838   0.085  -0.125   0.024   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.013   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.013  -0.539  -0.125  -0.009   0.580  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.024   0.055  -0.052   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.108
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.466   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.023   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.558   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.300
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.337   6.279 873.743



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.075
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    527.7054: real time    529.9271
    FORNL :  cpu time      0.8497: real time      0.8532
    STRESS:  cpu time      2.5766: real time      2.5873
    FORCOR:  cpu time      0.1967: real time      0.1975
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.71294-13354.13976-14537.99532   288.11336  -262.19286   848.18832
  Hartree  8687.70056  9735.61631  8646.50509   179.11888  -189.67283   689.68233
  E(xc)   -3262.52392 -3258.48176 -3261.69567    -0.92810     0.10908     0.37727
  Local   -9993.84430-12206.26028 -9916.16642  -461.45621   451.96650 -1537.53976
  n-local  -527.45836  -577.44521  -540.91288    13.08320    -2.19437    -4.55440
  augment   651.10155   657.08247   651.04460    -4.08295     0.32685    -0.33830
  Kinetic 19632.16962 19646.17355 19617.38049   -11.52446    12.23288     2.42516
  Fock    -3084.92975 -3081.97991 -3084.67499    -0.07877    -1.04293     0.52876
  -------------------------------------------------------------------------------------
  Total     -38.27715   -42.21420   -29.29472     2.24495     9.53232    -1.23061
  in kB     -20.23486   -22.31615   -15.48638     1.18677     5.03917    -0.65055
  external pressure =      -19.35 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
 -----------------------------------------------------------------------------------------------
   0.459E+01 -.541E+01 0.233E+02   -.503E+01 0.565E+01 -.228E+02   0.317E+00 -.177E+00 -.304E+00
   0.175E+01 -.104E+02 0.242E+02   -.208E+01 0.101E+02 -.237E+02   0.244E+00 0.240E+00 -.369E+00
   0.267E+02 -.984E+01 0.315E+02   -.262E+02 0.867E+01 -.309E+02   -.363E+00 0.865E+00 -.408E+00
   0.476E+01 -.822E+01 0.286E+02   -.502E+01 0.788E+01 -.281E+02   0.185E+00 0.254E+00 -.351E+00
   0.401E+01 -.604E+01 0.278E+02   -.429E+01 0.579E+01 -.273E+02   0.208E+00 0.182E+00 -.386E+00
   0.709E+01 -.716E+01 0.233E+02   -.735E+01 0.688E+01 -.228E+02   0.191E+00 0.211E+00 -.336E+00
   -.135E+02 -.124E+02 0.348E+02   0.128E+02 0.120E+02 -.342E+02   0.531E+00 0.338E+00 -.451E+00
   0.288E+01 -.125E+01 0.193E+02   -.325E+01 0.104E+01 -.190E+02   0.271E+00 0.153E+00 -.228E+00
   -.466E+01 0.137E+02 -.286E+02   0.481E+01 -.132E+02 0.280E+02   -.109E+00 -.418E+00 0.418E+00
   -.588E+01 0.490E+01 -.206E+02   0.612E+01 -.464E+01 0.203E+02   -.169E+00 -.189E+00 0.242E+00
   -.671E+00 -.135E+02 -.371E+02   0.112E+01 0.130E+02 0.362E+02   -.330E+00 0.383E+00 0.689E+00
   -.388E+01 0.553E+01 -.251E+02   0.422E+01 -.526E+01 0.247E+02   -.249E+00 -.202E+00 0.331E+00
   -.329E+01 0.876E+01 -.262E+02   0.369E+01 -.837E+01 0.256E+02   -.299E+00 -.284E+00 0.405E+00
   -.611E+01 0.164E+01 -.334E+02   0.655E+01 -.167E+01 0.333E+02   -.328E+00 0.211E-01 0.968E-01
   -.319E+01 0.597E+01 -.275E+02   0.355E+01 -.571E+01 0.269E+02   -.263E+00 -.186E+00 0.465E+00
   -.479E+01 0.429E+01 -.275E+02   0.505E+01 -.402E+01 0.271E+02   -.197E+00 -.204E+00 0.330E+00
   -.140E+02 -.125E+01 -.482E+01   0.131E+02 0.111E+01 0.410E+01   0.950E+00 0.163E+00 0.748E+00
   -.106E+02 -.714E+01 -.697E+01   0.990E+01 0.647E+01 0.621E+01   0.793E+00 0.732E+00 0.790E+00
   -.118E+02 -.788E+01 -.526E+01   0.111E+02 0.714E+01 0.446E+01   0.758E+00 0.810E+00 0.832E+00
   -.113E+02 -.877E+01 -.372E+01   0.109E+02 0.814E+01 0.307E+01   0.428E+00 0.692E+00 0.669E+00
   -.114E+02 -.568E+01 -.739E+01   0.107E+02 0.510E+01 0.654E+01   0.770E+00 0.625E+00 0.892E+00
   -.127E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.459E+01   0.804E+00 0.664E+00 0.778E+00
   -.113E+02 -.819E+01 -.626E+01   0.105E+02 0.755E+01 0.548E+01   0.788E+00 0.695E+00 0.815E+00
   0.120E+02 0.755E+01 0.590E+01   -.113E+02 -.695E+01 -.512E+01   -.789E+00 -.663E+00 -.813E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.439E+01 -.448E+01   -.787E+00 -.613E+00 -.775E+00
   0.157E+02 0.940E+01 0.567E+01   -.152E+02 -.771E+01 -.623E+01   -.544E+00 -.180E+01 0.596E+00
   0.117E+02 0.805E+01 0.652E+01   -.110E+02 -.748E+01 -.551E+01   -.762E+00 -.627E+00 -.105E+01
   0.111E+02 0.695E+01 0.400E+01   -.102E+02 -.622E+01 -.335E+01   -.896E+00 -.798E+00 -.675E+00
   0.101E+02 0.196E+01 0.231E+01   -.940E+01 -.136E+01 -.144E+01   -.720E+00 -.655E+00 -.908E+00
   0.124E+02 0.696E+01 0.695E+01   -.115E+02 -.620E+01 -.628E+01   -.944E+00 -.822E+00 -.694E+00
   0.129E+02 0.958E+01 0.280E+01   -.121E+02 -.910E+01 -.192E+01   -.915E+00 -.530E+00 -.911E+00
   -.187E+02 -.148E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.130E+00 0.346E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.222E+01 -.683E+00 0.738E+00
   -.216E+02 -.126E+02 -.135E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.101E+00 0.759E+00
   -.177E+02 -.638E+01 -.183E+02   0.201E+02 0.645E+01 0.182E+02   -.235E+01 -.739E-01 0.111E+00
   -.175E+02 -.110E+02 -.187E+02   0.196E+02 0.112E+02 0.181E+02   -.199E+01 -.208E+00 0.628E+00
   -.189E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.454E+00 0.355E+00
   -.194E+02 -.110E+02 -.170E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.287E+00 0.569E+00
   -.184E+02 -.980E+01 -.197E+02   0.206E+02 0.100E+02 0.193E+02   -.218E+01 -.248E+00 0.405E+00
   0.241E+02 0.131E+02 0.211E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.720E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.141E+02 -.180E+02   0.204E+01 0.250E+00 -.658E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.670E+00 -.751E+00
   0.197E+02 0.105E+02 0.173E+02   -.217E+02 -.109E+02 -.169E+02   0.201E+01 0.392E+00 -.415E+00
   0.199E+01 0.980E+01 0.196E+02   -.338E+01 -.102E+02 -.188E+02   0.138E+01 0.412E+00 -.811E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.434E+00 -.492E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.260E+00 -.593E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.113E+02 -.172E+02   0.214E+01 0.257E+00 -.497E+00
   -.673E+01 0.768E+01 -.211E+02   0.932E+01 -.755E+01 0.186E+02   -.255E+01 -.125E+00 0.248E+01
   0.259E+01 0.230E+01 -.357E+02   -.886E+00 -.263E+01 0.343E+02   -.170E+01 0.335E+00 0.139E+01
   -.779E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.208E+02   -.229E+01 -.115E+00 0.260E+01
   -.859E+01 0.790E+01 -.282E+02   0.109E+02 -.798E+01 0.253E+02   -.224E+01 0.723E-01 0.278E+01
   -.770E+01 0.961E+01 -.257E+02   0.996E+01 -.944E+01 0.231E+02   -.223E+01 -.163E+00 0.253E+01
   -.120E+02 0.589E+01 -.287E+02   0.141E+02 -.581E+01 0.259E+02   -.206E+01 -.785E-01 0.282E+01
   -.891E+01 0.848E+01 -.250E+02   0.113E+02 -.838E+01 0.224E+02   -.233E+01 -.105E+00 0.260E+01
   -.848E+01 0.114E+02 -.247E+02   0.108E+02 -.112E+02 0.222E+02   -.230E+01 -.126E+00 0.248E+01
   0.111E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.246E+02   0.246E+01 -.147E+00 -.274E+01
   0.834E+01 -.992E+01 0.232E+02   -.107E+02 0.985E+01 -.208E+02   0.234E+01 0.759E-01 -.241E+01
   0.718E+01 -.664E+01 0.282E+02   -.976E+01 0.515E+01 -.243E+02   0.256E+01 0.147E+01 -.388E+01
   0.745E+01 -.861E+01 0.259E+02   -.976E+01 0.844E+01 -.238E+02   0.228E+01 0.171E+00 -.212E+01
   0.271E+01 -.168E+02 0.246E+02   -.493E+01 0.167E+02 -.220E+02   0.218E+01 0.113E+00 -.254E+01
   0.709E+01 -.105E+02 0.224E+02   -.947E+01 0.103E+02 -.198E+02   0.234E+01 0.176E+00 -.258E+01
   0.532E+01 -.655E+01 0.246E+02   -.755E+01 0.623E+01 -.221E+02   0.219E+01 0.321E+00 -.249E+01
   0.749E+01 -.947E+01 0.252E+02   -.977E+01 0.925E+01 -.226E+02   0.224E+01 0.224E+00 -.253E+01
   0.200E+01 -.196E+02 0.507E+01   -.522E+01 0.185E+02 -.433E+01   0.317E+01 0.105E+01 -.749E+00
   -.242E+00 -.878E+01 -.123E+02   -.315E+01 0.688E+01 0.149E+02   0.334E+01 0.187E+01 -.254E+01
   0.345E+01 -.152E+02 -.116E+02   -.648E+01 0.134E+02 0.133E+02   0.298E+01 0.184E+01 -.172E+01
   0.937E+00 -.177E+02 -.130E+02   -.430E+01 0.156E+02 0.150E+02   0.332E+01 0.205E+01 -.202E+01
   -.413E+00 -.178E+02 -.114E+02   -.284E+01 0.158E+02 0.133E+02   0.320E+01 0.196E+01 -.185E+01
   0.194E+01 -.155E+02 -.130E+02   -.502E+01 0.136E+02 0.152E+02   0.302E+01 0.185E+01 -.213E+01
   -.316E+00 -.156E+02 -.109E+02   -.305E+01 0.136E+02 0.128E+02   0.331E+01 0.189E+01 -.193E+01
   0.155E+01 -.165E+02 -.132E+02   -.470E+01 0.146E+02 0.151E+02   0.310E+01 0.186E+01 -.191E+01
   0.735E+00 0.152E+02 0.117E+02   0.245E+01 -.134E+02 -.137E+02   -.313E+01 -.182E+01 0.192E+01
   -.176E+01 0.141E+02 0.116E+02   0.494E+01 -.121E+02 -.135E+02   -.313E+01 -.198E+01 0.190E+01
   0.141E+02 0.255E+02 0.179E+02   -.155E+02 -.251E+02 -.217E+02   0.130E+01 -.485E+00 0.373E+01
   -.190E+01 0.167E+02 0.111E+02   0.514E+01 -.150E+02 -.132E+02   -.319E+01 -.171E+01 0.200E+01
   -.330E+01 0.155E+02 0.124E+02   0.660E+01 -.134E+02 -.143E+02   -.325E+01 -.202E+01 0.196E+01
   -.154E+01 0.138E+02 0.959E+01   0.479E+01 -.118E+02 -.115E+02   -.320E+01 -.191E+01 0.187E+01
   -.475E+01 0.189E+02 0.176E+02   0.797E+01 -.168E+02 -.195E+02   -.317E+01 -.212E+01 0.184E+01
   -.339E+00 0.185E+02 0.119E+02   0.346E+01 -.165E+02 -.138E+02   -.307E+01 -.196E+01 0.180E+01
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 -----------------------------------------------------------------------------------------------
   -.103E+01 -.336E+01 0.448E+01   -.611E-12 -.146E-12 0.135E-11   0.152E+01 0.219E+01 -.389E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60515      2.75429      4.92488        -0.003822      0.003025     -0.005533
      1.61414     -1.00578     11.89434        -0.000642      0.000009      0.000469
      2.00541     10.04791      4.97949        -0.008051      0.006188     -0.000630
     -0.17590      6.50434     11.86886        -0.002486     -0.000195     -0.000361
     10.92125      2.64368      4.97676         0.000737     -0.001629      0.000438
      8.94784     -1.00234     11.84801        -0.001603      0.000233     -0.000333
      9.01098     10.07859      5.01620         0.004413      0.003452     -0.001209
      7.11829      6.52609     11.80305         0.000237     -0.002276      0.002329
     -0.09456      1.27404      1.87396         0.004536     -0.002166      0.002464
     -2.07825     -2.46084      8.83399         0.005518      0.000447     -0.001493
     -1.85973      8.62294      1.83581         0.002561      0.005311      0.004113
     -3.84838      5.08487      8.78812         0.002842      0.001570      0.000173
      7.30255      1.24809      1.89228        -0.000788     -0.003516      0.001400
      5.32763     -2.47990      8.88563        -0.000719     -0.002769     -0.001185
      5.47632      8.72962      1.87910         0.000425      0.000133      0.001966
      3.47540      5.08349      8.79512        -0.000085      0.000305     -0.000214
      1.87429     -5.24848     12.33854         0.001858     -0.001901     -0.000353
      2.03231      5.94797      5.46596        -0.001204      0.001264      0.000810
      0.05389      2.30160     12.34095        -0.000250      0.001912     -0.000603
     11.16726     -1.59403      5.45738         0.000156      0.000225      0.001314
      9.18062     -5.23480     12.34189         0.002086     -0.002596      0.001387
      9.35999      5.93265      5.46009         0.000365     -0.001170     -0.000076
      7.37672      2.28601     12.34071        -0.001155     -0.001287     -0.000196
     -0.29440      5.43594      1.40839        -0.000226     -0.000465     -0.002602
     -2.27702      1.81422      8.30071         0.000663      0.002086     -0.000264
     -2.11622     13.01647      1.36097        -0.001294      0.001355     -0.004550
     -4.09339      9.29859      8.31215        -0.000293     -0.002360      0.000464
      7.02181      5.43774      1.42488        -0.000666     -0.001241      0.000409
      5.04465      1.78300      8.30059        -0.000320     -0.000216      0.000249
      5.22346     12.95582      1.41663        -0.001650     -0.001128      0.000305
      3.23952      9.32072      8.29419         0.000073     -0.000537      0.001594
      3.83210      5.41008      1.16454        -0.000428      0.000609      0.001251
      1.84783      1.77347      8.05133        -0.000377      0.002267      0.000148
      2.02224     12.90072      1.17812        -0.001979     -0.001854     -0.001159
      0.03667      9.30495      8.02327        -0.000827      0.000326      0.000893
     11.15890      5.38622      1.17428         0.001684     -0.000605      0.001751
      9.18693      1.74368      8.06531         0.000948      0.001932      0.002019
      9.34109     12.91225      1.16828        -0.001921      0.000178     -0.001504
      7.36631      9.24554      8.07579        -0.000018     -0.001481      0.001054
     -0.32104     -1.49583      5.75387        -0.001592      0.002761     -0.001614
     -2.27238     -5.17002     12.56220         0.000616     -0.002580      0.002465
     -2.09569      5.98033      5.70454         0.001762     -0.000055     -0.000511
     -4.07799      2.33412     12.58046        -0.000479     -0.000615     -0.002591
      7.13130     -1.53948      5.71754         0.003775      0.000036      0.001482
      5.05728     -5.18151     12.58358         0.002371     -0.000284     -0.001410
      5.22943      5.98262      5.71621         0.001340     -0.002343      0.000937
      3.24528      2.34349     12.58578        -0.001134     -0.001268     -0.000473
      3.78815      2.45141      1.03499         0.002444     -0.000252     -0.001236
      1.71170     -1.22698      8.04161        -0.001342      0.000995      0.000758
      1.96570      9.92906      1.07325        -0.001452      0.000306     -0.001321
     -0.02162      6.30287      7.94954        -0.002681      0.001768      0.003762
     11.10642      2.40625      1.07945         0.000678      0.000227     -0.000266
      9.16598     -1.23908      7.97830         0.004223     -0.002392      0.002369
      9.30583      9.92709      1.07655         0.001127     -0.004040     -0.000207
      7.31729      6.26845      7.95599        -0.001910     -0.001473      0.000195
     -0.23198      1.47383      5.80853         0.004924      0.003149     -0.006618
     -2.21815     -2.19314     12.67093        -0.005165      0.004269      0.001186
     -2.05974      8.95602      5.81741         0.002630      0.002216     -0.002718
     -4.01763      5.31261     12.67288         0.001580     -0.000136     -0.001750
      7.08951      1.44102      5.81660         0.001510     -0.000495      0.000962
      5.09825     -2.20224     12.69106         0.000951      0.000755      0.003059
      5.30008      8.96282      5.81159        -0.004343     -0.002327      0.006342
      3.29051      5.32355     12.67566         0.000158      0.001347     -0.002616
      3.62173     -0.15391      2.65568         0.002382     -0.005786     -0.004699
      1.63492     -3.85008      9.63567        -0.001781     -0.002291      0.002963
      1.82808      7.31701      2.73529        -0.000519     -0.000231     -0.000362
     -0.14807      3.69866      9.61871         0.001486      0.001817      0.000104
     10.95305     -0.20670      2.74365        -0.002026      0.001066      0.000198
      8.97529     -3.85450      9.63132         0.000259     -0.001533      0.003787
      9.16275      7.31222      2.73912        -0.001574      0.001805      0.000254
      7.18089      3.65691      9.62318         0.000560      0.000175      0.000544
     -0.09164      4.07136      4.13325        -0.002371      0.000327     -0.001383
     -2.07288      0.42370     11.01410         0.000618     -0.000054     -0.001002
     -2.06577     11.53205      4.09776         0.001984      0.005631      0.001636
     -3.87131      7.92559     11.02067        -0.001981      0.001924     -0.000057
      7.22315      4.05692      4.14880         0.000877     -0.001530      0.000030
      5.23841      0.41350     11.02393        -0.001011     -0.000722     -0.000438
      5.48155     11.56162      4.12168         0.002670     -0.003184     -0.000505
      3.45031      7.93539     11.01091         0.001761     -0.001196     -0.000149
     -1.82311     -1.98404      5.84269         0.000820      0.000926     -0.000292
     -3.79684     -5.61576     12.70907        -0.000362     -0.000024      0.000543
     -3.62206      5.54350      5.83471        -0.001802      0.000162     -0.001330
     -5.60512      1.89349     12.71657        -0.000700     -0.001316     -0.001915
      5.61086     -2.03641      5.87052         0.001513      0.003193      0.003528
      3.53686     -5.64190     12.72552         0.002708     -0.001183     -0.001278
      3.69854      5.55246      5.85012        -0.000676      0.000033     -0.001100
      1.71831      1.90645     12.73563        -0.001351     -0.001241     -0.000895
      5.35968      5.84985      1.03569        -0.000389      0.000553     -0.000401
      3.38120      2.18262      7.91340        -0.000236     -0.000616     -0.002181
      3.54782     13.34179      1.06090        -0.001893     -0.001930     -0.001680
      1.57324      9.71433      7.88879         0.000431     -0.000671      0.002074
     12.68689      5.82747      1.03065        -0.001859      0.000805     -0.001428
     10.70689      2.19998      7.90836         0.001418      0.001844      0.001421
     10.86630     13.36329      1.02199        -0.001971      0.001540     -0.004597
      8.89127      9.68948      7.93671         0.000730     -0.002011      0.000870
      3.93205      1.39002      2.25403        -0.001495      0.000405      0.000761
      1.81846     -2.25267      9.28181        -0.007442      0.001727      0.003577
      2.09310      8.88328      2.31027        -0.000272     -0.002034     -0.000712
      0.10237      5.27349      9.20225        -0.001275      0.002421     -0.000481
     11.22004      1.35939      2.31747        -0.000152     -0.002514      0.001204
      9.27360     -2.29142      9.21013         0.002978      0.000470      0.001986
      9.42205      8.88115      2.31556        -0.002126      0.000635     -0.000332
      7.45053      5.21907      9.18756         0.000626     -0.002137      0.001709
     -0.35397      2.50533      4.56218        -0.002027     -0.000859      0.001716
     -2.33932     -1.14359     11.43770         0.001260      0.002018     -0.002609
     -2.23280     10.00284      4.55743         0.002963      0.005487      0.000878
     -4.14282      6.36106     11.44313        -0.000333     -0.000430     -0.000808
      6.96035      2.49055      4.58321         0.001291     -0.002671      0.000305
      4.97309     -1.15129     11.45785        -0.002630     -0.000344      0.001069
      5.18826     10.00393      4.56542         0.001854     -0.000774     -0.000903
      3.17974      6.36999     11.43708        -0.001729     -0.002965      0.000690
      5.05352      2.38261      0.08939         0.001665     -0.002414      0.000960
      2.98033     -1.42345      7.08388         0.001643     -0.003863      0.006960
      3.22416      9.87452      0.10990        -0.000658      0.001246     -0.001665
      1.24035      6.22591      6.99061         0.001929      0.002379     -0.000343
     12.36974      2.32248      0.12154         0.000007      0.000987     -0.000889
     10.40914     -1.33056      6.99975         0.004444      0.000215      0.003348
     10.57317      9.84682      0.12385        -0.002088     -0.001569      0.000644
      8.57200      6.20938      6.98749         0.000870     -0.002142      0.000028
     -1.48802      1.54930      6.77093        -0.005546      0.001542      0.001506
     -3.47513     -2.12436     13.63671        -0.002268     -0.001015     -0.000045
     -3.31305      9.03448      6.77519        -0.000345     -0.000230     -0.000205
     -5.28541      5.38480     13.62638        -0.003523     -0.001332     -0.004649
      5.81331      1.47307      6.76343         0.000377     -0.001360      0.000208
      3.84078     -2.13674     13.65486        -0.000931     -0.002483     -0.000956
      4.03097      9.05664      6.76170         0.002151     -0.001193     -0.002751
      2.02734      5.40534     13.63344        -0.003327     -0.000786      0.001813
      4.83638     -1.09227      2.12839        -0.004685      0.000905     -0.000650
      2.88580     -4.65704      8.96105        -0.001181      0.002352     -0.001700
      3.05967      6.45423      2.11201         0.001234     -0.001666      0.000760
      1.08796      2.84499      8.97873         0.001082      0.001434      0.000171
     12.18356     -1.07852      2.12471         0.000017     -0.001385      0.001213
     10.19709     -4.74280      9.01984        -0.001547     -0.002118      0.005838
     10.39919      6.44595      2.12019        -0.000578      0.000132      0.000322
      8.41736      2.78203      9.02189         0.000422     -0.002236      0.002999
     -1.32297      4.94278      4.74968        -0.002389      0.004151     -0.002418
     -3.30803      1.28502     11.63733         0.000712     -0.000697     -0.001788
      0.49847     -2.55089      4.82665        -0.001829      0.003090     -0.002136
     -5.10143      8.80795     11.62752         0.001608      0.000607     -0.002266
      5.98913      4.92445      4.77048         0.000061     -0.003125      0.000865
      4.00917      1.28925     11.63942         0.000053      0.000849     -0.001309
      4.28184     12.46184      4.75571         0.000568     -0.001982      0.000739
      2.22842      8.81328     11.63350         0.004232      0.002907     -0.001991
      3.64593     -0.16125      4.26929        -0.009703     -0.006697     -0.001372
      1.75195     -3.92296     11.22357         0.001331     -0.000115      0.001505
      1.91882      7.27536      4.33530        -0.000573      0.001317      0.000164
     -0.05439      3.63429     11.21569         0.002141      0.000240      0.001795
     11.03278     -0.25976      4.34267        -0.001792     -0.000429      0.000236
      9.04280     -3.89757     11.22910        -0.001890     -0.001668      0.001678
      9.24403      7.26611      4.33842        -0.000656     -0.000594     -0.000307
      7.24783      3.62028     11.22241        -0.002303     -0.000541      0.000603
     -0.17157      4.10899      2.53456         0.000048      0.000997     -0.001914
     -2.15336      0.47768      9.41623         0.002979      0.000514     -0.002097
     -1.96502     11.69655      2.53618         0.003869      0.006726     -0.000202
     -3.95021      7.96425      9.42217         0.001428     -0.000849     -0.002756
      7.13363      4.10521      2.55029        -0.000741     -0.001719      0.000206
      5.15359      0.45040      9.42372        -0.000159     -0.000010      0.000666
      5.37700     11.61134      2.52634         0.002052      0.000396     -0.001038
      3.36042      7.98809      9.41217         0.002407     -0.000374     -0.001737
      3.67067      3.90392      1.75367         0.001990     -0.000412      0.000547
      1.66838      0.26908      8.65523         0.000498     -0.000096     -0.000314
      1.84395     11.39783      1.77221        -0.000077     -0.001230      0.000129
     -0.15391      7.79518      8.59241        -0.002555      0.001847      0.002227
     11.00248      3.87940      1.76449         0.001233      0.001110     -0.000089
      9.05739      0.23351      8.65692         0.004800     -0.001210      0.001921
      9.20876     11.40333      1.76010        -0.001387      0.002518     -0.001000
      7.20298      7.73603      8.65348        -0.000806     -0.002870     -0.000747
     -0.12975     -0.01166      5.14016        -0.001388      0.003853     -0.001368
     -2.11409     -3.66170     11.97236         0.000714      0.002063     -0.003157
     -1.92520      7.49737      5.12755        -0.001357      0.003592     -0.002311
     -3.90770      3.84081     11.99342        -0.001576      0.000323     -0.002612
      7.21842     -0.03163      5.12523         0.003043     -0.000612      0.002364
      5.20568     -3.67180     11.99588        -0.000299      0.002011     -0.000457
      5.39960      7.49012      5.13069         0.003014     -0.002586      0.001772
      3.40203      3.85014     11.99412        -0.002810     -0.000861     -0.000561
      1.31354      4.54024      4.72708        -0.000620      0.002833     -0.000442
     -0.66972      0.89195     11.61153        -0.000152      0.000066     -0.001228
     -0.49850     11.95608      4.63103        -0.001834      0.007669      0.009860
     -2.46457      8.37971     11.62128         0.000992      0.000179     -0.000203
      8.63087      4.52420      4.73454         0.000099     -0.001899      0.000141
      6.64722      0.87957     11.61008        -0.001289     -0.001121     -0.000370
      6.89050     12.01378      4.71534         0.001865     -0.001242      0.000272
      4.86081      8.39469     11.59977         0.002796      0.000422      0.000076
      2.21064     -0.61673      2.08449        -0.002836      0.004605     -0.010834
      0.23893     -4.33310      9.03766        -0.000767     -0.003030      0.002618
      0.42081      6.84758      2.14775        -0.000012     -0.000164     -0.000294
     -1.55321      3.22419      9.03101         0.000341     -0.001447      0.000263
      9.54664     -0.67281      2.15187        -0.000124     -0.000228     -0.002112
      7.56695     -4.30468      9.02615        -0.000527     -0.001725     -0.000383
      7.75674      6.84362      2.15076        -0.000175     -0.001214     -0.001562
      5.78105      3.18879      9.01693        -0.000237     -0.000410     -0.001229
      1.17297      1.77507      6.56943        -0.002722      0.000734     -0.000311
     -0.81860     -1.88262     13.44221        -0.000197     -0.000547     -0.000271
     -0.65811      9.35964      6.53779         0.000238     -0.000671      0.000127
     -2.62727      5.62725     13.45736        -0.001568     -0.002320     -0.000869
      8.47821      1.75735      6.59707         0.000975      0.000020      0.003095
      6.49996     -1.89533     13.45706        -0.000710     -0.001523      0.001284
      6.69146      9.27211      6.59036         0.000498      0.001518      0.001065
      4.68574      5.63082     13.45248        -0.001388      0.001127      0.000303
      2.38688      2.12916      0.28062         0.006382      0.001500     -0.000717
      0.33407     -1.52487      7.23949         0.002292      0.002234     -0.001734
      0.56600      9.61389      0.30703        -0.000756     -0.001232     -0.003046
     -1.41513      5.96158      7.18254         0.000590      0.002407     -0.001830
      9.70927      2.10415      0.30495         0.001063      0.000315     -0.000352
      7.77325     -1.54838      7.20330         0.004940     -0.001874      0.001907
      7.90839      9.62611      0.30300        -0.001453      0.000480      0.000515
      5.91405      5.95786      7.19358         0.001240     -0.003649      0.001054
      3.92884     -1.41182      5.54149         0.001903      0.004632      0.005592
 -----------------------------------------------------------------------------------
    total drift:                               -0.000185     -0.010787      0.008517


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10074155 eV

  energy  without entropy=    -2090.10074155  energy(sigma->0) =    -2090.10074155

 d Force = 0.5891114E-04[ 0.196E-04, 0.982E-04]  d Energy = 0.5811166E-04 0.799E-06
 d Force =-0.6997166E-02[-0.711E-02,-0.688E-02]  d Ewald  =-0.6997902E-02 0.737E-06


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


    POTLOK:  cpu time      2.8977: real time      2.9096


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2214
 eigenvalue spectrum of G is  0.2214


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


    WAVPRE:  cpu time      0.0203: real time      0.1640
    FEWALD:  cpu time      0.0122: real time      0.0123

 real space projection operators:
  total allocation   :      20741.01 KBytes
  max/ min on nodes  :       1241.11        469.12

    ORTHCH:  cpu time      0.5959: real time      0.5986
    POTLOK:  cpu time      2.8918: real time      2.9041
    EDDIAG:  cpu time    326.8569: real time    328.3525
    CHARGE:  cpu time      1.3119: real time      1.3181
 writing wavefunctions
     LOOP+:  cpu time   4884.1891: real time   4939.0181


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




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


    POTLOK:  cpu time      4.7616: real time      4.7853
    SETDIJ:  cpu time      2.9830: real time      2.9987
    TRIAL :  cpu time    290.7515: real time    292.0886
    CORREC:  cpu time    284.7740: real time    286.1708
    CHARGE:  cpu time      0.1727: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    583.4550: real time    586.2300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2654315E-02  (-0.2192476E-02)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9156172 magnetization       3.7736690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.75081356
  -exchange      EXHF   =      4802.80618608
  -V(xc)+E(xc)   XCENC  =      1968.66354989
  PAW double counting   =    318996.08520428  -318118.49123720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.83603502
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.09808630 eV

  energy without entropy =    -2090.09808630  energy(sigma->0) =    -2090.09808630
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1852: real time      0.1862
    SETDIJ:  cpu time      2.6761: real time      2.6870
    TRIAL :  cpu time    290.2805: real time    291.6922
    CORREC:  cpu time    357.7211: real time    359.4883
    CHARGE:  cpu time      1.1377: real time      1.1432
    --------------------------------------------
      LOOP:  cpu time    652.0015: real time    655.2022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192699E-02  (-0.4373117E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159215 magnetization       3.7736683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.60167310
  -exchange      EXHF   =      4802.80175901
  -V(xc)+E(xc)   XCENC  =      1968.66128402
  PAW double counting   =    318991.19719320  -318113.60273696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.98116439
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10027900 eV

  energy without entropy =    -2090.10027900  energy(sigma->0) =    -2090.10027900
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.5440: real time      4.5652
    SETDIJ:  cpu time      3.0134: real time      3.0277
    TRIAL :  cpu time    289.6057: real time    291.0146
    CORREC:  cpu time    291.6070: real time    293.0478
    CHARGE:  cpu time      0.1753: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    589.0056: real time    591.9043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4373116E-03  (-0.7813065E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159123 magnetization       3.7736851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.67288226
  -exchange      EXHF   =      4802.80640282
  -V(xc)+E(xc)   XCENC  =      1968.66365047
  PAW double counting   =    318993.03730451  -318115.44350621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91674486
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10071631 eV

  energy without entropy =    -2090.10071631  energy(sigma->0) =    -2090.10071631
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.5099: real time      4.5311
    SETDIJ:  cpu time      2.9459: real time      2.9598
    TRIAL :  cpu time    338.8939: real time    340.5640
    CORREC:  cpu time    285.7485: real time    287.1273
    CHARGE:  cpu time      0.1739: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    632.2835: real time    635.3716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7812251E-04  (-0.1837773E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158444 magnetization       3.7736976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.67619860
  -exchange      EXHF   =      4802.80577143
  -V(xc)+E(xc)   XCENC  =      1968.66344470
  PAW double counting   =    318994.15023859  -318116.55678321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91232657
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10079443 eV

  energy without entropy =    -2090.10079443  energy(sigma->0) =    -2090.10079443
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2017: real time      0.2028
    SETDIJ:  cpu time      2.6818: real time      2.6927
    TRIAL :  cpu time    285.7563: real time    287.1250
    CORREC:  cpu time    286.6394: real time    288.0163
    CHARGE:  cpu time      0.1734: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    575.4536: real time    578.2253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1837819E-04  (-0.5009645E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158391 magnetization       3.7736998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.66743780
  -exchange      EXHF   =      4802.80500246
  -V(xc)+E(xc)   XCENC  =      1968.66308355
  PAW double counting   =    318993.54524381  -318115.95167478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92008929
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10081281 eV

  energy without entropy =    -2090.10081281  energy(sigma->0) =    -2090.10081281
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1851: real time      0.1860
    SETDIJ:  cpu time      2.6796: real time      2.6922
    TRIAL :  cpu time    285.9579: real time    287.3366
    CORREC:  cpu time    286.5781: real time    287.9559
    CHARGE:  cpu time      0.1732: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    575.5750: real time    578.3589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5012595E-05  (-0.1521379E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158583 magnetization       3.7736995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.66649073
  -exchange      EXHF   =      4802.80501232
  -V(xc)+E(xc)   XCENC  =      1968.66307858
  PAW double counting   =    318992.73312052  -318115.13953640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92106134
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10081783 eV

  energy without entropy =    -2090.10081783  energy(sigma->0) =    -2090.10081783
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1852: real time      0.1862
    SETDIJ:  cpu time      2.6849: real time      2.6961
    TRIAL :  cpu time    365.6690: real time    370.3784
    CORREC:  cpu time    301.1615: real time    303.2460
    CHARGE:  cpu time      0.1764: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    669.8782: real time    676.6879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521737E-05  (-0.6063393E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158649 magnetization       3.7736995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.66889193
  -exchange      EXHF   =      4802.80525719
  -V(xc)+E(xc)   XCENC  =      1968.66319020
  PAW double counting   =    318992.55059037  -318114.95709386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91893054
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10081935 eV

  energy without entropy =    -2090.10081935  energy(sigma->0) =    -2090.10081935
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2021: real time      0.2034
    SETDIJ:  cpu time      2.6775: real time      2.6882
    TRIAL :  cpu time    347.4511: real time    349.1797
    CORREC:  cpu time    289.4096: real time    290.8328
    EDDIAG:  cpu time    320.6317: real time    322.2169
    CHARGE:  cpu time      1.2149: real time      1.2208
    --------------------------------------------
      LOOP:  cpu time    961.5879: real time    966.3540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6057680E-06  (-0.2843465E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158606 magnetization       3.7737007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.35265987
  -Hartree energ DENC   =    -27069.67009450
  -exchange      EXHF   =      4802.80534905
  -V(xc)+E(xc)   XCENC  =      1968.66324728
  PAW double counting   =    318992.69684596  -318115.10338202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91788353
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10081995 eV

  energy without entropy =    -2090.10081995  energy(sigma->0) =    -2090.10081995
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9368


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2424       2  -5.0951       3  -5.3177       4  -5.1164       5  -5.1442
       6  -5.1418       7  -5.1875       8  -5.1640       9  -5.1573      10  -5.1606
      11  -5.2941      12  -5.1100      13  -5.1633      14  -5.2348      15  -5.1363
      16  -5.1515      17 -70.6562      18 -70.7729      19 -70.7210      20 -70.7577
      21 -70.7366      22 -70.7330      23 -70.7200      24 -70.7607      25 -70.7092
      26 -71.0875      27 -70.7646      28 -70.7308      29 -70.7542      30 -70.7689
      31 -70.8290      32 -81.9791      33 -82.0589      34 -82.0771      35 -82.1278
      36 -81.9958      37 -81.9849      38 -82.0228      39 -82.0225      40 -82.2831
      41 -81.9879      42 -82.0351      43 -81.9709      44 -82.1369      45 -81.9729
      46 -82.0087      47 -81.9625      48 -81.9673      49 -82.2395      50 -81.9922
      51 -82.0080      52 -81.9796      53 -81.9877      54 -81.9794      55 -81.9739
      56 -82.0235      57 -81.9733      58 -82.3057      59 -82.0156      60 -82.0520
      61 -81.9606      62 -82.0584      63 -81.9636      64 -81.9353      65 -81.6680
      66 -81.6693      67 -81.6429      68 -81.6410      69 -81.6729      70 -81.6409
      71 -81.6172      72 -81.6646      73 -81.5921      74 -82.9192      75 -81.6330
      76 -81.6554      77 -81.6228      78 -81.7080      79 -81.6325      80 -63.5422
      81 -63.4142      82 -63.4281      83 -63.4076      84 -63.9777      85 -63.4050
      86 -63.4459      87 -63.3809      88 -63.4129      89 -63.4488      90 -63.4567
      91 -63.5080      92 -63.4398      93 -63.3915      94 -63.5511      95 -63.4515
      96 -64.3955      97 -64.3642      98 -64.2681      99 -64.2395     100 -64.2414
     101 -64.2795     102 -64.2427     103 -64.2295     104 -64.2718     105 -64.2133
     106 -65.0615     107 -64.2465     108 -64.2721     109 -64.2290     110 -64.3420
     111 -64.2286     112 -63.3186     113 -64.0991     114 -63.3161     115 -63.3395
     116 -63.3341     117 -63.3591     118 -63.3214     119 -63.3205     120 -63.3304
     121 -63.3295     122 -63.4916     123 -63.4541     124 -63.4066     125 -63.2970
     126 -63.4278     127 -63.3133     128 -64.3532     129 -64.2139     130 -64.1440
     131 -64.1578     132 -64.1379     133 -64.1670     134 -64.1409     135 -64.1093
     136 -64.1586     137 -64.0938     138 -64.9549     139 -64.1298     140 -64.1521
     141 -64.1039     142 -64.2689     143 -64.1160     144 -63.9382     145 -63.0832
     146 -63.1606     147 -63.0822     148 -63.1200     149 -63.1011     150 -63.1117
     151 -63.0764     152 -63.1273     153 -63.0568     154 -64.2475     155 -63.0991
     156 -63.1046     157 -63.0985     158 -63.1597     159 -63.1164     160 -64.1496
     161 -64.3211     162 -64.1899     163 -64.1857     164 -64.1281     165 -64.1492
     166 -64.1522     167 -64.1499     168 -64.2904     169 -64.1206     170 -64.2952
     171 -64.1396     172 -64.2608     173 -64.1263     174 -64.1730     175 -64.1034
     176 -63.1314     177 -63.0510     178 -66.8790     179 -63.0984     180 -63.0988
     181 -63.0707     182 -63.1681     183 -63.0910     184 -63.4035     185 -63.1389
     186 -63.1365     187 -63.0709     188 -63.0924     189 -63.1568     190 -63.0827
     191 -63.0991     192 -64.2645     193 -64.2138     194 -64.4388     195 -64.2709
     196 -64.2472     197 -64.1987     198 -64.2978     199 -64.2174     200 -64.2273
     201 -64.4892     202 -64.2185     203 -64.2228     204 -64.2129     205 -64.3042
     206 -64.2001     207 -64.2165     208 -42.8174



 E-fermi :  -1.5018     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.9003386384

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6807      1.00000
      2     -23.8253      1.00000
      3     -23.7275      1.00000
      4     -23.7118      1.00000
      5     -23.7047      1.00000
      6     -23.6433      1.00000
      7     -23.5777      1.00000
      8     -23.5479      1.00000
      9     -23.5045      1.00000
     10     -23.4554      1.00000
     11     -23.3447      1.00000
     12     -23.3298      1.00000
     13     -23.2987      1.00000
     14     -23.2526      1.00000
     15     -23.2290      1.00000
     16     -23.2247      1.00000
     17     -23.1835      1.00000
     18     -23.1722      1.00000
     19     -23.0704      1.00000
     20     -23.0254      1.00000
     21     -23.0097      1.00000
     22     -22.9985      1.00000
     23     -22.9757      1.00000
     24     -22.9534      1.00000
     25     -22.9477      1.00000
     26     -22.9396      1.00000
     27     -22.9242      1.00000
     28     -22.9039      1.00000
     29     -22.8840      1.00000
     30     -22.6903      1.00000
     31     -22.5912      1.00000
     32     -22.5820      1.00000
     33     -22.5601      1.00000
     34     -22.4911      1.00000
     35     -22.4521      1.00000
     36     -22.3790      1.00000
     37     -22.3740      1.00000
     38     -22.3419      1.00000
     39     -22.3183      1.00000
     40     -22.2969      1.00000
     41     -22.2952      1.00000
     42     -22.2839      1.00000
     43     -22.2727      1.00000
     44     -22.2481      1.00000
     45     -22.2172      1.00000
     46     -22.1151      1.00000
     47     -22.0732      1.00000
     48     -21.9508      1.00000
     49     -21.8987      1.00000
     50     -21.8839      1.00000
     51     -21.8685      1.00000
     52     -21.8559      1.00000
     53     -21.8491      1.00000
     54     -21.8206      1.00000
     55     -21.8132      1.00000
     56     -21.8080      1.00000
     57     -21.7884      1.00000
     58     -21.7867      1.00000
     59     -21.7824      1.00000
     60     -21.7750      1.00000
     61     -21.7714      1.00000
     62     -21.7708      1.00000
     63     -21.7654      1.00000
     64     -21.7648      1.00000
     65     -21.7515      1.00000
     66     -21.7497      1.00000
     67     -21.7404      1.00000
     68     -21.6739      1.00000
     69     -21.6452      1.00000
     70     -21.6139      1.00000
     71     -21.4964      1.00000
     72     -21.4833      1.00000
     73     -21.4734      1.00000
     74     -21.4334      1.00000
     75     -21.4190      1.00000
     76     -21.3944      1.00000
     77     -21.3817      1.00000
     78     -21.3682      1.00000
     79     -21.3419      1.00000
     80     -21.3377      1.00000
     81     -21.3250      1.00000
     82     -21.3153      1.00000
     83     -21.3032      1.00000
     84     -21.2870      1.00000
     85     -21.2129      1.00000
     86     -21.1766      1.00000
     87     -21.1136      1.00000
     88     -21.1007      1.00000
     89     -21.0911      1.00000
     90     -21.0835      1.00000
     91     -21.0661      1.00000
     92     -21.0574      1.00000
     93     -21.0428      1.00000
     94     -21.0208      1.00000
     95     -21.0174      1.00000
     96     -21.0043      1.00000
     97     -21.0012      1.00000
     98     -20.9811      1.00000
     99     -20.9722      1.00000
    100     -20.9607      1.00000
    101     -20.9543      1.00000
    102     -20.9463      1.00000
    103     -20.9388      1.00000
    104     -20.9309      1.00000
    105     -20.9230      1.00000
    106     -20.9159      1.00000
    107     -20.9113      1.00000
    108     -20.8962      1.00000
    109     -20.8936      1.00000
    110     -20.8919      1.00000
    111     -20.8868      1.00000
    112     -20.8810      1.00000
    113     -20.8500      1.00000
    114     -20.8424      1.00000
    115     -20.7472      1.00000
    116     -20.7366      1.00000
    117     -20.7305      1.00000
    118     -20.7177      1.00000
    119     -20.6930      1.00000
    120     -20.6856      1.00000
    121     -20.6627      1.00000
    122     -20.5664      1.00000
    123     -20.5597      1.00000
    124     -20.5474      1.00000
    125     -20.5395      1.00000
    126     -20.5236      1.00000
    127     -20.5090      1.00000
    128     -20.4874      1.00000
    129     -13.6144      1.00000
    130     -13.5784      1.00000
    131     -13.5673      1.00000
    132     -13.5498      1.00000
    133     -13.5482      1.00000
    134     -13.5182      1.00000
    135     -13.5178      1.00000
    136     -13.5087      1.00000
    137     -13.4927      1.00000
    138     -13.4920      1.00000
    139     -13.4884      1.00000
    140     -13.4614      1.00000
    141     -13.4530      1.00000
    142     -13.4498      1.00000
    143     -13.4490      1.00000
    144     -13.4444      1.00000
    145     -13.4423      1.00000
    146     -13.4382      1.00000
    147     -13.4301      1.00000
    148     -13.4242      1.00000
    149     -13.4224      1.00000
    150     -13.4212      1.00000
    151     -13.4197      1.00000
    152     -13.4188      1.00000
    153     -13.4154      1.00000
    154     -13.4103      1.00000
    155     -13.4033      1.00000
    156     -13.4002      1.00000
    157     -13.3976      1.00000
    158     -13.3964      1.00000
    159     -13.3962      1.00000
    160     -13.3915      1.00000
    161     -13.3882      1.00000
    162     -13.3767      1.00000
    163     -13.3763      1.00000
    164     -13.3744      1.00000
    165     -13.3674      1.00000
    166     -13.3665      1.00000
    167     -13.3660      1.00000
    168     -13.3639      1.00000
    169     -13.3573      1.00000
    170     -13.3562      1.00000
    171     -13.3511      1.00000
    172     -13.3466      1.00000
    173     -13.3437      1.00000
    174     -13.3248      1.00000
    175     -13.3167      1.00000
    176     -13.3055      1.00000
    177     -11.7204      1.00000
    178     -11.4836      1.00000
    179     -11.4113      1.00000
    180     -11.3090      1.00000
    181     -11.1031      1.00000
    182     -11.0404      1.00000
    183     -10.9008      1.00000
    184     -10.8970      1.00000
    185     -10.7985      1.00000
    186     -10.7668      1.00000
    187     -10.7361      1.00000
    188     -10.6841      1.00000
    189     -10.6300      1.00000
    190     -10.6156      1.00000
    191     -10.5793      1.00000
    192     -10.4905      1.00000
    193     -10.3169      1.00000
    194     -10.1919      1.00000
    195     -10.1363      1.00000
    196     -10.1035      1.00000
    197     -10.0744      1.00000
    198     -10.0294      1.00000
    199     -10.0053      1.00000
    200      -9.9708      1.00000
    201      -9.8904      1.00000
    202      -9.8451      1.00000
    203      -9.8047      1.00000
    204      -9.7784      1.00000
    205      -9.7215      1.00000
    206      -9.5878      1.00000
    207      -9.4906      1.00000
    208      -9.3268      1.00000
    209      -9.2412      1.00000
    210      -9.1910      1.00000
    211      -9.0497      1.00000
    212      -8.9754      1.00000
    213      -8.9159      1.00000
    214      -8.8803      1.00000
    215      -8.8503      1.00000
    216      -8.8373      1.00000
    217      -8.8268      1.00000
    218      -8.7926      1.00000
    219      -8.7707      1.00000
    220      -8.7578      1.00000
    221      -8.6456      1.00000
    222      -8.5743      1.00000
    223      -8.5218      1.00000
    224      -8.4176      1.00000
    225      -8.3720      1.00000
    226      -8.2365      1.00000
    227      -8.2221      1.00000
    228      -8.1802      1.00000
    229      -8.1178      1.00000
    230      -8.0646      1.00000
    231      -8.0237      1.00000
    232      -7.9815      1.00000
    233      -7.9733      1.00000
    234      -7.9366      1.00000
    235      -7.9175      1.00000
    236      -7.9133      1.00000
    237      -7.9057      1.00000
    238      -7.8724      1.00000
    239      -7.8625      1.00000
    240      -7.8318      1.00000
    241      -7.8219      1.00000
    242      -7.8111      1.00000
    243      -7.7944      1.00000
    244      -7.7628      1.00000
    245      -7.7399      1.00000
    246      -7.7178      1.00000
    247      -7.6899      1.00000
    248      -7.6731      1.00000
    249      -7.6592      1.00000
    250      -7.6375      1.00000
    251      -7.5822      1.00000
    252      -7.5316      1.00000
    253      -7.5182      1.00000
    254      -7.5064      1.00000
    255      -7.4786      1.00000
    256      -7.4504      1.00000
    257      -7.4430      1.00000
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    680      10.7224      0.00000
 Fermi energy:        -1.5018191465

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7135      1.00000
      3     -23.7069      1.00000
      4     -23.6930      1.00000
      5     -23.6386      1.00000
      6     -23.5733      1.00000
      7     -23.5633      1.00000
      8     -23.5416      1.00000
      9     -23.4991      1.00000
     10     -23.3201      1.00000
     11     -23.3060      1.00000
     12     -23.2866      1.00000
     13     -23.2443      1.00000
     14     -23.2235      1.00000
     15     -23.2173      1.00000
     16     -23.1789      1.00000
     17     -23.1552      1.00000
     18     -23.0837      1.00000
     19     -23.0068      1.00000
     20     -22.9978      1.00000
     21     -22.9861      1.00000
     22     -22.9613      1.00000
     23     -22.9468      1.00000
     24     -22.9379      1.00000
     25     -22.9343      1.00000
     26     -22.9186      1.00000
     27     -22.8989      1.00000
     28     -22.8790      1.00000
     29     -22.7357      1.00000
     30     -22.5670      1.00000
     31     -22.5579      1.00000
     32     -22.5451      1.00000
     33     -22.4858      1.00000
     34     -22.4466      1.00000
     35     -22.3722      1.00000
     36     -22.3661      1.00000
     37     -22.3278      1.00000
     38     -22.3105      1.00000
     39     -22.2901      1.00000
     40     -22.2849      1.00000
     41     -22.2702      1.00000
     42     -22.2573      1.00000
     43     -22.2425      1.00000
     44     -22.2114      1.00000
     45     -22.0918      1.00000
     46     -22.0544      1.00000
     47     -21.9380      1.00000
     48     -21.8878      1.00000
     49     -21.8746      1.00000
     50     -21.8591      1.00000
     51     -21.8475      1.00000
     52     -21.8402      1.00000
     53     -21.8100      1.00000
     54     -21.8021      1.00000
     55     -21.7832      1.00000
     56     -21.7807      1.00000
     57     -21.7772      1.00000
     58     -21.7694      1.00000
     59     -21.7663      1.00000
     60     -21.7659      1.00000
     61     -21.7603      1.00000
     62     -21.7599      1.00000
     63     -21.7466      1.00000
     64     -21.7449      1.00000
     65     -21.7352      1.00000
     66     -21.6726      1.00000
     67     -21.6148      1.00000
     68     -21.4986      1.00000
     69     -21.4911      1.00000
     70     -21.4770      1.00000
     71     -21.4321      1.00000
     72     -21.4267      1.00000
     73     -21.4007      1.00000
     74     -21.3781      1.00000
     75     -21.3693      1.00000
     76     -21.3458      1.00000
     77     -21.3371      1.00000
     78     -21.3176      1.00000
     79     -21.3110      1.00000
     80     -21.2975      1.00000
     81     -21.2841      1.00000
     82     -21.2621      1.00000
     83     -21.2424      1.00000
     84     -21.2186      1.00000
     85     -21.1615      1.00000
     86     -21.1409      1.00000
     87     -21.0944      1.00000
     88     -21.0908      1.00000
     89     -21.0821      1.00000
     90     -21.0587      1.00000
     91     -21.0543      1.00000
     92     -21.0510      1.00000
     93     -21.0137      1.00000
     94     -21.0115      1.00000
     95     -20.9986      1.00000
     96     -20.9960      1.00000
     97     -20.9755      1.00000
     98     -20.9653      1.00000
     99     -20.9547      1.00000
    100     -20.9525      1.00000
    101     -20.9410      1.00000
    102     -20.9342      1.00000
    103     -20.9260      1.00000
    104     -20.9202      1.00000
    105     -20.9120      1.00000
    106     -20.9063      1.00000
    107     -20.8920      1.00000
    108     -20.8892      1.00000
    109     -20.8879      1.00000
    110     -20.8819      1.00000
    111     -20.8775      1.00000
    112     -20.8735      1.00000
    113     -20.8447      1.00000
    114     -20.8374      1.00000
    115     -20.7413      1.00000
    116     -20.7313      1.00000
    117     -20.7251      1.00000
    118     -20.7129      1.00000
    119     -20.6880      1.00000
    120     -20.6806      1.00000
    121     -20.6579      1.00000
    122     -20.5612      1.00000
    123     -20.5543      1.00000
    124     -20.5421      1.00000
    125     -20.5349      1.00000
    126     -20.5188      1.00000
    127     -20.5039      1.00000
    128     -20.4828      1.00000
    129     -13.6096      1.00000
    130     -13.5742      1.00000
    131     -13.5629      1.00000
    132     -13.5458      1.00000
    133     -13.5435      1.00000
    134     -13.5140      1.00000
    135     -13.5134      1.00000
    136     -13.5052      1.00000
    137     -13.4893      1.00000
    138     -13.4879      1.00000
    139     -13.4847      1.00000
    140     -13.4567      1.00000
    141     -13.4495      1.00000
    142     -13.4469      1.00000
    143     -13.4464      1.00000
    144     -13.4412      1.00000
    145     -13.4394      1.00000
    146     -13.4352      1.00000
    147     -13.4277      1.00000
    148     -13.4217      1.00000
    149     -13.4200      1.00000
    150     -13.4188      1.00000
    151     -13.4170      1.00000
    152     -13.4162      1.00000
    153     -13.4129      1.00000
    154     -13.4078      1.00000
    155     -13.4011      1.00000
    156     -13.3978      1.00000
    157     -13.3953      1.00000
    158     -13.3942      1.00000
    159     -13.3939      1.00000
    160     -13.3882      1.00000
    161     -13.3859      1.00000
    162     -13.3743      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
-14.273  -0.001  -0.013 -13.304  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.271  -0.001  -0.013 -13.303  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.322   0.001  -0.002
-13.303  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.322  -0.011  -0.003 -12.416   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.816  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.816  -0.081   0.137   0.838   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.539  -0.125  -0.009   0.580  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.025   0.055  -0.052   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.108
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.102
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.023   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.028   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.689
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.692
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.697   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.560   3.731   0.000   5.292
  194        1.561   3.722   0.000   5.283
  195        1.560   3.732   0.000   5.293
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.293
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.300
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.293
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.336   6.279 873.742



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.075
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    532.0300: real time    534.4836
    FORNL :  cpu time      0.8243: real time      0.8280
    STRESS:  cpu time      2.4854: real time      2.4965
    FORCOR:  cpu time      0.1972: real time      0.1981
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.75229-13354.62044-14537.64156   287.96722  -262.21832   848.31195
  Hartree  8687.61735  9735.43245  8646.61945   179.06636  -189.65617   689.58898
  E(xc)   -3262.52265 -3258.47894 -3261.69429    -0.92800     0.10924     0.37642
  Local   -9993.70934-12205.63068 -9916.61000  -461.26119   451.97128 -1537.54220
  n-local  -527.46144  -577.47577  -540.91195    13.08032    -2.20645    -4.52703
  augment   651.10157   657.08532   651.04394    -4.08316     0.32701    -0.33936
  Kinetic 19632.15231 19646.19385 19617.33384   -11.51798    12.24085     2.40219
  Fock    -3084.92593 -3081.97562 -3084.67221    -0.07858    -1.04081     0.52738
  -------------------------------------------------------------------------------------
  Total     -38.28005   -42.24945   -29.31241     2.24498     9.52662    -1.20167
  in kB     -20.23639   -22.33478   -15.49573     1.18679     5.03616    -0.63525
  external pressure =      -19.36 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 -.537E+01 0.232E+02   -.500E+01 0.562E+01 -.228E+02   0.317E+00 -.179E+00 -.303E+00
   0.174E+01 -.104E+02 0.242E+02   -.207E+01 0.101E+02 -.237E+02   0.244E+00 0.240E+00 -.369E+00
   0.266E+02 -.981E+01 0.315E+02   -.261E+02 0.865E+01 -.309E+02   -.363E+00 0.865E+00 -.408E+00
   0.474E+01 -.823E+01 0.285E+02   -.499E+01 0.789E+01 -.281E+02   0.184E+00 0.254E+00 -.352E+00
   0.402E+01 -.605E+01 0.278E+02   -.430E+01 0.580E+01 -.273E+02   0.208E+00 0.182E+00 -.387E+00
   0.709E+01 -.716E+01 0.232E+02   -.735E+01 0.687E+01 -.228E+02   0.191E+00 0.210E+00 -.336E+00
   -.135E+02 -.124E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.530E+00 0.338E+00 -.452E+00
   0.289E+01 -.127E+01 0.193E+02   -.326E+01 0.105E+01 -.190E+02   0.271E+00 0.154E+00 -.228E+00
   -.462E+01 0.137E+02 -.286E+02   0.478E+01 -.131E+02 0.280E+02   -.110E+00 -.416E+00 0.418E+00
   -.585E+01 0.492E+01 -.206E+02   0.609E+01 -.466E+01 0.203E+02   -.170E+00 -.189E+00 0.241E+00
   -.656E+00 -.135E+02 -.371E+02   0.111E+01 0.130E+02 0.362E+02   -.330E+00 0.384E+00 0.689E+00
   -.387E+01 0.554E+01 -.251E+02   0.421E+01 -.526E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.329E+01 0.875E+01 -.262E+02   0.370E+01 -.837E+01 0.256E+02   -.299E+00 -.285E+00 0.405E+00
   -.613E+01 0.163E+01 -.334E+02   0.657E+01 -.166E+01 0.333E+02   -.327E+00 0.211E-01 0.966E-01
   -.318E+01 0.597E+01 -.275E+02   0.353E+01 -.572E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.478E+01 0.430E+01 -.275E+02   0.505E+01 -.402E+01 0.271E+02   -.197E+00 -.204E+00 0.330E+00
   -.140E+02 -.125E+01 -.483E+01   0.131E+02 0.111E+01 0.411E+01   0.951E+00 0.165E+00 0.751E+00
   -.107E+02 -.715E+01 -.696E+01   0.990E+01 0.648E+01 0.620E+01   0.795E+00 0.733E+00 0.788E+00
   -.118E+02 -.787E+01 -.527E+01   0.111E+02 0.713E+01 0.447E+01   0.757E+00 0.806E+00 0.832E+00
   -.113E+02 -.876E+01 -.371E+01   0.109E+02 0.813E+01 0.306E+01   0.430E+00 0.690E+00 0.663E+00
   -.114E+02 -.567E+01 -.740E+01   0.107E+02 0.510E+01 0.655E+01   0.770E+00 0.628E+00 0.894E+00
   -.126E+02 -.544E+01 -.533E+01   0.119E+02 0.483E+01 0.458E+01   0.798E+00 0.664E+00 0.775E+00
   -.113E+02 -.819E+01 -.628E+01   0.105E+02 0.755E+01 0.549E+01   0.787E+00 0.695E+00 0.818E+00
   0.120E+02 0.754E+01 0.588E+01   -.113E+02 -.693E+01 -.510E+01   -.793E+00 -.659E+00 -.808E+00
   0.126E+02 0.495E+01 0.522E+01   -.119E+02 -.438E+01 -.447E+01   -.789E+00 -.613E+00 -.770E+00
   0.157E+02 0.942E+01 0.566E+01   -.152E+02 -.773E+01 -.622E+01   -.547E+00 -.180E+01 0.597E+00
   0.117E+02 0.805E+01 0.654E+01   -.110E+02 -.748E+01 -.553E+01   -.761E+00 -.626E+00 -.106E+01
   0.111E+02 0.696E+01 0.399E+01   -.102E+02 -.623E+01 -.334E+01   -.896E+00 -.800E+00 -.674E+00
   0.101E+02 0.196E+01 0.232E+01   -.940E+01 -.136E+01 -.144E+01   -.720E+00 -.656E+00 -.909E+00
   0.124E+02 0.695E+01 0.693E+01   -.115E+02 -.619E+01 -.626E+01   -.948E+00 -.820E+00 -.693E+00
   0.129E+02 0.958E+01 0.284E+01   -.121E+02 -.909E+01 -.196E+01   -.912E+00 -.530E+00 -.920E+00
   -.187E+02 -.148E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.132E+00 0.342E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.222E+01 -.687E+00 0.734E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.236E+01 0.105E+00 0.763E+00
   -.177E+02 -.638E+01 -.183E+02   0.201E+02 0.645E+01 0.182E+02   -.235E+01 -.738E-01 0.108E+00
   -.175E+02 -.110E+02 -.187E+02   0.196E+02 0.112E+02 0.181E+02   -.200E+01 -.207E+00 0.627E+00
   -.189E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.461E+00 0.356E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.286E+00 0.572E+00
   -.184E+02 -.982E+01 -.197E+02   0.206E+02 0.101E+02 0.193E+02   -.218E+01 -.246E+00 0.411E+00
   0.241E+02 0.131E+02 0.211E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.714E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.205E+01 0.265E+00 -.672E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.211E+01 0.675E+00 -.749E+00
   0.197E+02 0.105E+02 0.173E+02   -.217E+02 -.109E+02 -.169E+02   0.201E+01 0.390E+00 -.414E+00
   0.199E+01 0.982E+01 0.196E+02   -.338E+01 -.102E+02 -.188E+02   0.138E+01 0.405E+00 -.814E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.436E+00 -.489E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.256E+00 -.592E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.114E+02 -.172E+02   0.214E+01 0.261E+00 -.494E+00
   -.676E+01 0.765E+01 -.211E+02   0.934E+01 -.753E+01 0.186E+02   -.254E+01 -.121E+00 0.248E+01
   0.259E+01 0.230E+01 -.357E+02   -.880E+00 -.264E+01 0.343E+02   -.169E+01 0.333E+00 0.139E+01
   -.779E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.117E+00 0.260E+01
   -.860E+01 0.791E+01 -.281E+02   0.109E+02 -.798E+01 0.253E+02   -.223E+01 0.739E-01 0.277E+01
   -.770E+01 0.962E+01 -.257E+02   0.996E+01 -.945E+01 0.232E+02   -.223E+01 -.164E+00 0.254E+01
   -.120E+02 0.589E+01 -.287E+02   0.141E+02 -.582E+01 0.259E+02   -.206E+01 -.760E-01 0.282E+01
   -.889E+01 0.846E+01 -.250E+02   0.113E+02 -.837E+01 0.224E+02   -.235E+01 -.967E-01 0.260E+01
   -.849E+01 0.114E+02 -.247E+02   0.108E+02 -.112E+02 0.222E+02   -.230E+01 -.128E+00 0.248E+01
   0.112E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.245E+02   0.244E+01 -.148E+00 -.272E+01
   0.836E+01 -.991E+01 0.232E+02   -.107E+02 0.983E+01 -.208E+02   0.235E+01 0.575E-01 -.242E+01
   0.721E+01 -.665E+01 0.282E+02   -.979E+01 0.516E+01 -.243E+02   0.254E+01 0.147E+01 -.387E+01
   0.746E+01 -.860E+01 0.259E+02   -.976E+01 0.843E+01 -.238E+02   0.227E+01 0.167E+00 -.212E+01
   0.272E+01 -.168E+02 0.246E+02   -.493E+01 0.167E+02 -.220E+02   0.218E+01 0.114E+00 -.254E+01
   0.710E+01 -.105E+02 0.224E+02   -.947E+01 0.103E+02 -.198E+02   0.233E+01 0.173E+00 -.259E+01
   0.529E+01 -.655E+01 0.246E+02   -.752E+01 0.622E+01 -.221E+02   0.221E+01 0.321E+00 -.252E+01
   0.750E+01 -.947E+01 0.251E+02   -.978E+01 0.925E+01 -.226E+02   0.224E+01 0.223E+00 -.252E+01
   0.200E+01 -.196E+02 0.504E+01   -.521E+01 0.185E+02 -.430E+01   0.316E+01 0.106E+01 -.742E+00
   -.258E+00 -.878E+01 -.123E+02   -.314E+01 0.688E+01 0.149E+02   0.334E+01 0.187E+01 -.255E+01
   0.343E+01 -.152E+02 -.116E+02   -.647E+01 0.133E+02 0.133E+02   0.298E+01 0.184E+01 -.172E+01
   0.932E+00 -.177E+02 -.130E+02   -.430E+01 0.157E+02 0.150E+02   0.332E+01 0.206E+01 -.202E+01
   -.400E+00 -.178E+02 -.114E+02   -.285E+01 0.158E+02 0.133E+02   0.320E+01 0.196E+01 -.185E+01
   0.195E+01 -.155E+02 -.130E+02   -.502E+01 0.136E+02 0.151E+02   0.303E+01 0.186E+01 -.213E+01
   -.314E+00 -.155E+02 -.109E+02   -.305E+01 0.136E+02 0.128E+02   0.331E+01 0.188E+01 -.193E+01
   0.156E+01 -.165E+02 -.132E+02   -.471E+01 0.146E+02 0.151E+02   0.310E+01 0.185E+01 -.191E+01
   0.735E+00 0.152E+02 0.117E+02   0.245E+01 -.134E+02 -.137E+02   -.313E+01 -.181E+01 0.192E+01
   -.176E+01 0.141E+02 0.116E+02   0.494E+01 -.121E+02 -.135E+02   -.313E+01 -.198E+01 0.190E+01
   0.141E+02 0.255E+02 0.180E+02   -.154E+02 -.251E+02 -.217E+02   0.130E+01 -.489E+00 0.373E+01
   -.190E+01 0.167E+02 0.111E+02   0.514E+01 -.150E+02 -.132E+02   -.319E+01 -.171E+01 0.200E+01
   -.329E+01 0.155E+02 0.124E+02   0.660E+01 -.134E+02 -.143E+02   -.326E+01 -.202E+01 0.196E+01
   -.154E+01 0.138E+02 0.959E+01   0.479E+01 -.119E+02 -.115E+02   -.320E+01 -.191E+01 0.187E+01
   -.473E+01 0.189E+02 0.176E+02   0.796E+01 -.168E+02 -.195E+02   -.317E+01 -.212E+01 0.185E+01
   -.345E+00 0.185E+02 0.119E+02   0.347E+01 -.165E+02 -.138E+02   -.307E+01 -.196E+01 0.180E+01
   0.628E+02 0.693E+02 -.138E+02   -.763E+02 -.838E+02 0.198E+02   0.109E+02 0.117E+02 -.481E+01
   0.640E+02 0.676E+02 -.217E+02   -.765E+02 -.804E+02 0.283E+02   0.101E+02 0.104E+02 -.536E+01
   0.640E+02 0.656E+02 -.196E+02   -.768E+02 -.784E+02 0.260E+02   0.104E+02 0.104E+02 -.524E+01
   0.654E+02 0.614E+02 -.198E+02   -.780E+02 -.741E+02 0.262E+02   0.103E+02 0.103E+02 -.520E+01
   -.154E+02 0.110E+03 -.344E+02   0.282E+01 -.126E+03 0.408E+02   0.103E+02 0.131E+02 -.514E+01
   0.632E+02 0.698E+02 -.196E+02   -.757E+02 -.830E+02 0.264E+02   0.101E+02 0.107E+02 -.548E+01
   0.645E+02 0.608E+02 -.243E+02   -.773E+02 -.733E+02 0.310E+02   0.103E+02 0.101E+02 -.542E+01
   0.638E+02 0.630E+02 -.208E+02   -.766E+02 -.757E+02 0.277E+02   0.103E+02 0.103E+02 -.563E+01
   -.657E+02 -.669E+02 0.173E+02   0.786E+02 0.799E+02 -.237E+02   -.104E+02 -.105E+02 0.522E+01
   -.645E+02 -.717E+02 0.167E+02   0.776E+02 0.841E+02 -.235E+02   -.106E+02 -.100E+02 0.556E+01
   -.658E+02 -.659E+02 0.207E+02   0.788E+02 0.788E+02 -.266E+02   -.105E+02 -.105E+02 0.480E+01
   -.617E+02 -.525E+02 0.158E+02   0.748E+02 0.646E+02 -.226E+02   -.105E+02 -.983E+01 0.550E+01
   -.624E+02 -.603E+02 0.217E+02   0.750E+02 0.727E+02 -.285E+02   -.102E+02 -.101E+02 0.548E+01
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 -----------------------------------------------------------------------------------------------
   -.965E+00 -.339E+01 0.439E+01   0.122E-11 -.746E-13 0.789E-12   0.147E+01 0.224E+01 -.381E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60498      2.75442      4.92462        -0.003200      0.002756     -0.005629
      1.61411     -1.00578     11.89436        -0.000727     -0.000218      0.000454
      2.00504     10.04820      4.97946        -0.007044      0.005665     -0.000823
     -0.17601      6.50434     11.86884        -0.002126     -0.000242     -0.000029
     10.92128      2.64360      4.97678         0.000480     -0.001692      0.000843
      8.94776     -1.00233     11.84799        -0.001769      0.000224     -0.000583
      9.01118     10.07875      5.01614         0.003919      0.003041     -0.001078
      7.11830      6.52599     11.80317         0.000301     -0.002629      0.002183
     -0.09435      1.27394      1.87407         0.004291     -0.002559      0.002450
     -2.07799     -2.46082      8.83391         0.005017      0.000215     -0.001079
     -1.85961      8.62319      1.83600         0.002581      0.005031      0.004097
     -3.84825      5.08494      8.78813         0.002628      0.001370      0.000004
      7.30251      1.24792      1.89235        -0.000871     -0.003306      0.001300
      5.32760     -2.48003      8.88557        -0.000918     -0.002452     -0.000820
      5.47634      8.72963      1.87920         0.000262     -0.000199      0.001743
      3.47539      5.08350      8.79511        -0.000036     -0.000033     -0.000412
      1.87437     -5.24858     12.33852         0.003116      0.000368      0.001690
      2.03225      5.94803      5.46602         0.000312      0.001961     -0.001129
      0.05389      2.30167     12.34092        -0.000538     -0.001785     -0.000788
     11.16727     -1.59401      5.45745         0.002134     -0.001069     -0.002600
      9.18072     -5.23492     12.34196         0.000205      0.000850      0.001609
      9.36002      5.93260      5.46009        -0.002261     -0.001011     -0.001082
      7.37667      2.28595     12.34070        -0.001496     -0.001418      0.000069
     -0.29441      5.43591      1.40824        -0.002493      0.001767      0.001263
     -2.27700      1.81431      8.30069         0.000304      0.000175      0.000383
     -2.11629     13.01653      1.36075        -0.001667      0.002181     -0.004304
     -4.09340      9.29849      8.31216         0.000287     -0.001361     -0.001073
      7.02178      5.43769      1.42489        -0.000842     -0.002281     -0.000082
      5.04463      1.78298      8.30060         0.000275     -0.000596     -0.000182
      5.22340     12.95576      1.41665        -0.001956     -0.000271     -0.000001
      3.23951      9.32069      8.29427         0.001531     -0.000340     -0.002435
      3.83209      5.41008      1.16455         0.000844     -0.000710      0.000085
      1.84780      1.77357      8.05134         0.000574     -0.001607     -0.000921
      2.02215     12.90064      1.17806        -0.002034     -0.001126      0.001154
      0.03666      9.30497      8.02332        -0.002540      0.001659      0.000072
     11.15894      5.38621      1.17431        -0.000987      0.001402      0.003061
      9.18698      1.74374      8.06541         0.002729     -0.004687      0.003328
      9.34101     12.91227      1.16819        -0.001419     -0.000349      0.001577
      7.36630      9.24547      8.07583         0.000067      0.000088      0.003556
     -0.32110     -1.49570      5.75380         0.000546      0.004050     -0.000457
     -2.27238     -5.17019     12.56240         0.007479      0.015071     -0.014537
     -2.09564      5.98038      5.70450        -0.006217      0.003034     -0.000991
     -4.07802      2.33410     12.58033         0.001868     -0.002059     -0.002208
      7.13147     -1.53944      5.71764         0.000580     -0.004699     -0.001222
      5.05740     -5.18152     12.58352        -0.001306      0.003053      0.001484
      5.22949      5.98251      5.71626        -0.000202     -0.003710     -0.000302
      3.24523      2.34344     12.58577        -0.002476      0.003280      0.003212
      3.78826      2.45139      1.03493         0.005198      0.000946      0.004258
      1.71163     -1.22695      8.04166        -0.000337     -0.001046      0.003718
      1.96563      9.92906      1.07320         0.000170     -0.002293     -0.002335
     -0.02166      6.30299      7.94963         0.004187      0.003293     -0.006026
     11.10648      2.40625      1.07943        -0.001393     -0.000413      0.001928
      9.16617     -1.23919      7.97841         0.005030      0.000663      0.002129
      9.30589      9.92697      1.07655        -0.008842      0.004404      0.002077
      7.31724      6.26836      7.95602         0.000090     -0.001384     -0.000261
     -0.23185      1.47395      5.80835        -0.015586      0.000134      0.012638
     -2.21836     -2.19283     12.67101         0.011239     -0.018669     -0.013211
     -2.05963      8.95612      5.81732        -0.006769      0.000821      0.004430
     -4.01754      5.31262     12.67281        -0.006312     -0.002782     -0.002435
      7.08958      1.44097      5.81666         0.001571      0.000647      0.001647
      5.09835     -2.20219     12.69122        -0.011463     -0.004024     -0.006542
      5.29999      8.96276      5.81175         0.016049     -0.000957     -0.013469
      3.29050      5.32352     12.67566        -0.005109     -0.000089     -0.000130
      3.62173     -0.15411      2.65555        -0.005878      0.004230     -0.002052
      1.63482     -3.85012      9.63580        -0.001586     -0.000597      0.001160
      1.82806      7.31700      2.73527         0.000908     -0.001396      0.001200
     -0.14802      3.69873      9.61872        -0.000362      0.001090      0.001688
     10.95297     -0.20666      2.74366        -0.001355     -0.003247     -0.000005
      8.97523     -3.85457      9.63145         0.008168     -0.000108      0.003577
      9.16267      7.31232      2.73910         0.002487     -0.007984      0.002068
      7.18091      3.65691      9.62321        -0.000884     -0.002251      0.000396
     -0.09176      4.07134      4.13321         0.006033      0.011011     -0.005055
     -2.07285      0.42369     11.01403         0.001890      0.002052     -0.003526
     -2.06566     11.53231      4.09782         0.001805      0.003152     -0.002626
     -3.87132      7.92564     11.02064        -0.000746      0.000410     -0.001228
      7.22320      4.05685      4.14879        -0.000724     -0.002967      0.000675
      5.23836      0.41347     11.02391        -0.001661     -0.002642      0.000432
      5.48169     11.56147      4.12162        -0.002111     -0.000545      0.006351
      3.45039      7.93534     11.01088         0.003010     -0.001663      0.000769
     -1.82308     -1.98400      5.84267        -0.001004      0.000792     -0.000496
     -3.79681     -5.61575     12.70908        -0.000945     -0.002256      0.002945
     -3.62217      5.54350      5.83464         0.009799      0.001985      0.001784
     -5.60514      1.89343     12.71649        -0.001154     -0.001322     -0.001716
      5.61093     -2.03627      5.87068         0.003726      0.004811      0.001908
      3.53698     -5.64196     12.72547         0.001258     -0.003373     -0.000575
      3.69851      5.55246      5.85006         0.000271      0.000126     -0.000726
      1.71823      1.90639     12.73559         0.001207     -0.001684      0.001080
      5.35967      5.84988      1.03568        -0.000943      0.000262     -0.000223
      3.38120      2.18259      7.91330        -0.001531      0.000800     -0.001178
      3.54770     13.34170      1.06083        -0.001016     -0.001862     -0.000966
      1.57325      9.71429      7.88888         0.000848     -0.000925      0.001731
     12.68683      5.82751      1.03059         0.001240      0.001169     -0.001635
     10.70695      2.20006      7.90843        -0.000323      0.002414      0.001535
     10.86621     13.36336      1.02178        -0.004358      0.000691     -0.003072
      8.89131      9.68939      7.93675        -0.003199     -0.001196      0.001687
      3.93198      1.39004      2.25406         0.000899     -0.004548      0.001702
      1.81812     -2.25262      9.28198        -0.006079      0.001353      0.003397
      2.09309      8.88322      2.31021        -0.000499      0.000153     -0.002092
      0.10232      5.27359      9.20225        -0.001072      0.001251      0.000485
     11.22004      1.35930      2.31750         0.000799      0.004218     -0.003255
      9.27375     -2.29142      9.21023         0.001928     -0.003831      0.004038
      9.42195      8.88115      2.31556        -0.001445      0.001000      0.000756
      7.45055      5.21899      9.18762         0.000765      0.000011      0.000499
     -0.35405      2.50536      4.56220        -0.002245      0.002838     -0.002467
     -2.33926     -1.14352     11.43759        -0.000971      0.002558      0.000353
     -2.23266     10.00308      4.55747         0.002995      0.006166      0.000030
     -4.14284      6.36105     11.44308         0.000771      0.001030     -0.001371
      6.96040      2.49045      4.58321         0.001497     -0.002986      0.000491
      4.97297     -1.15130     11.45789        -0.001618     -0.000330      0.002404
      5.18834     10.00386      4.56542         0.001701     -0.003193      0.000400
      3.17966      6.36990     11.43706        -0.001100      0.000348     -0.000606
      5.05361      2.38251      0.08944         0.004414     -0.001677     -0.002182
      2.98041     -1.42363      7.08419         0.002878     -0.003323      0.004309
      3.22413      9.87457      0.10982        -0.002706      0.001560      0.000370
      1.24041      6.22602      6.99061        -0.003303      0.001944      0.003560
     12.36972      2.32252      0.12151         0.001504      0.000292     -0.000820
     10.40935     -1.33055      6.99989         0.002454     -0.001105      0.002622
     10.57305      9.84675      0.12390         0.003265     -0.001997     -0.005575
      8.57203      6.20929      6.98749        -0.002326     -0.001736      0.000421
     -1.48823      1.54937      6.77094         0.007345      0.002054     -0.008633
     -3.47525     -2.12441     13.63672        -0.004130      0.000278     -0.000277
     -3.31307      9.03447      6.77518         0.003596     -0.000145     -0.003473
     -5.28558      5.38474     13.62618         0.001932     -0.001466     -0.006536
      5.81332      1.47301      6.76344         0.000264     -0.001883      0.000274
      3.84071     -2.13685     13.65483        -0.000213     -0.002103      0.000115
      4.03105      9.05658      6.76159        -0.007685      0.000025      0.006739
      2.02722      5.40531     13.63349         0.000186     -0.001212     -0.001272
      4.83622     -1.09227      2.12834         0.003749     -0.003090     -0.004253
      2.88576     -4.65694      8.96097        -0.001803      0.002953     -0.001001
      3.05971      6.45417      2.11207        -0.002874      0.000487      0.000201
      1.08801      2.84506      8.97874         0.000702      0.002683      0.000462
     12.18354     -1.07857      2.12478        -0.001434     -0.001772     -0.000700
     10.19704     -4.74291      9.02009         0.000165     -0.004990      0.002812
     10.39918      6.44596      2.12021        -0.001403      0.000816     -0.000077
      8.41737      2.78193      9.02203        -0.000424     -0.001104      0.003870
     -1.32307      4.94296      4.74956         0.001450      0.000374     -0.003173
     -3.30800      1.28499     11.63724        -0.000471     -0.000245     -0.001173
      0.49837     -2.55073      4.82657        -0.001097      0.002472     -0.003239
     -5.10138      8.80800     11.62743        -0.000165      0.000690     -0.000076
      5.98914      4.92430      4.77052         0.001238     -0.002549      0.001624
      4.00920      1.28927     11.63935        -0.003935      0.003175      0.001960
      4.28187     12.46174      4.75573         0.001393     -0.001931      0.000932
      2.22861      8.81342     11.63342         0.004690     -0.000801     -0.003350
      3.64549     -0.16156      4.26920        -0.007931     -0.005252     -0.001998
      1.75201     -3.92297     11.22365         0.001464     -0.000869      0.002139
      1.91880      7.27542      4.33530        -0.000771      0.001161     -0.000099
     -0.05431      3.63432     11.21575        -0.000741      0.003725     -0.003843
     11.03270     -0.25978      4.34267        -0.002202     -0.000717      0.000634
      9.04272     -3.89765     11.22919        -0.002306     -0.001766      0.003498
      9.24400      7.26608      4.33843        -0.001171     -0.000057     -0.001641
      7.24772      3.62025     11.22243        -0.002410     -0.001061      0.001803
     -0.17157      4.10904      2.53447        -0.000254     -0.000458      0.000279
     -2.15322      0.47770      9.41615         0.002315     -0.000424      0.001333
     -1.96484     11.69685      2.53618         0.003925      0.005560      0.002977
     -3.95016      7.96420      9.42210         0.001007     -0.002815      0.002320
      7.13360      4.10512      2.55031        -0.000812     -0.001254     -0.001068
      5.15358      0.45040      9.42376         0.000316     -0.000908     -0.002815
      5.37709     11.61136      2.52633         0.000833     -0.001406     -0.000105
      3.36053      7.98807      9.41211         0.002458     -0.001806     -0.000161
      3.67076      3.90391      1.75370         0.000450     -0.000096     -0.000337
      1.66840      0.26909      8.65521        -0.001061      0.004365     -0.000604
      1.84395     11.39779      1.77222        -0.001174     -0.000992      0.000307
     -0.15403      7.79526      8.59252        -0.002085      0.001535      0.002290
     11.00253      3.87944      1.76450         0.001185     -0.001954      0.000209
      9.05761      0.23346      8.65701         0.004501      0.000334      0.000890
      9.20870     11.40334      1.76004         0.000925      0.001480     -0.002121
      7.20295      7.73590      8.65345        -0.001084     -0.000648     -0.000372
     -0.12981     -0.01150      5.14009        -0.001149      0.000379      0.001057
     -2.11405     -3.66163     11.97218        -0.002291      0.000902      0.005623
     -1.92526      7.49751      5.12744        -0.000920      0.000416     -0.002570
     -3.90778      3.84078     11.99329        -0.000985      0.001788     -0.001949
      7.21855     -0.03167      5.12534         0.003369      0.000192      0.001684
      5.20566     -3.67174     11.99585         0.001689      0.000236      0.001466
      5.39974      7.49000      5.13078         0.002581      0.000420      0.002748
      3.40190      3.85012     11.99409        -0.000302      0.000498      0.001599
      1.31351      4.54036      4.72706        -0.006959     -0.000780     -0.001415
     -0.66972      0.89195     11.61148         0.000465      0.001057     -0.000411
     -0.49859     11.95643      4.63148        -0.002570      0.005984      0.008965
     -2.46454      8.37973     11.62128        -0.000265     -0.001841     -0.001271
      8.63086      4.52411      4.73454         0.002913     -0.000066     -0.000397
      6.64715      0.87952     11.61006         0.000204     -0.000466      0.000825
      6.89056     12.01371      4.71535         0.000718      0.000731      0.002443
      4.86093      8.39468     11.59977         0.000472     -0.002371     -0.001168
      2.21054     -0.61651      2.08401         0.000403      0.002970     -0.010331
      0.23888     -4.33325      9.03777        -0.000860     -0.002199      0.001416
      0.42081      6.84757      2.14774        -0.001191     -0.001511     -0.001597
     -1.55317      3.22416      9.03103         0.002356      0.002243      0.000715
      9.54661     -0.67282      2.15178        -0.002070     -0.000479      0.001633
      7.56699     -4.30473      9.02617        -0.002281     -0.000201      0.000178
      7.75673      6.84356      2.15069         0.000011     -0.000231     -0.001057
      5.78107      3.18878      9.01688         0.000223     -0.000300     -0.000914
      1.17286      1.77510      6.56942         0.000921      0.002060      0.001818
     -0.81863     -1.88266     13.44219        -0.001801      0.000781      0.001293
     -0.65812      9.35961      6.53778         0.003596     -0.000300      0.002025
     -2.62734      5.62714     13.45733         0.000191     -0.001934     -0.000169
      8.47824      1.75735      6.59720        -0.000093     -0.001803      0.001793
      6.49991     -1.89541     13.45712         0.002898      0.004271      0.003914
      6.69149      9.27218      6.59042        -0.001784      0.000932      0.000340
      4.68566      5.63088     13.45247        -0.001827      0.001204     -0.001206
      2.38716      2.12924      0.28055        -0.000069      0.000437     -0.002063
      0.33416     -1.52477      7.23940        -0.002099      0.002380     -0.004516
      0.56597      9.61384      0.30690        -0.001306      0.000648     -0.001625
     -1.41511      5.96168      7.18245         0.002126      0.002654     -0.000364
      9.70931      2.10416      0.30492         0.002149      0.000152      0.000421
      7.77346     -1.54847      7.20336         0.005008     -0.002046      0.002101
      7.90831      9.62613      0.30301        -0.000098     -0.000039      0.000717
      5.91409      5.95768      7.19361         0.000262     -0.002778      0.002593
      3.92892     -1.41160      5.54175         0.001603      0.004560      0.007745
 -----------------------------------------------------------------------------------
    total drift:                                0.012458      0.009491      0.005895


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10081995 eV

  energy  without entropy=    -2090.10081995  energy(sigma->0) =    -2090.10081995

 d Force = 0.8317467E-04[ 0.398E-04, 0.127E-03]  d Energy = 0.7840249E-04 0.477E-05
 d Force = 0.1663199E+00[ 0.166E+00, 0.166E+00]  d Ewald  = 0.1663187E+00 0.121E-05


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


    POTLOK:  cpu time      2.8761: real time      2.8879


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.298E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2566
 eigenvalue spectrum of G is  0.2566  0.2566


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


    WAVPRE:  cpu time      0.0200: real time      0.0534
    FEWALD:  cpu time      0.0121: real time      0.0122

 real space projection operators:
  total allocation   :      20740.66 KBytes
  max/ min on nodes  :       1241.11        469.18

    ORTHCH:  cpu time      0.5905: real time      0.5934
    POTLOK:  cpu time      2.8779: real time      2.8901
    EDDIAG:  cpu time    283.5034: real time    284.9049
    CHARGE:  cpu time      0.1757: real time      0.1765
 writing wavefunctions
     LOOP+:  cpu time   6074.7573: real time   6114.2514


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




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


    POTLOK:  cpu time      4.8357: real time      5.0837
    SETDIJ:  cpu time      2.8995: real time      2.9136
    TRIAL :  cpu time    300.9162: real time    302.3730
    CORREC:  cpu time    286.1361: real time    287.5046
    CHARGE:  cpu time      0.1735: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    594.9736: real time    598.0622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2559950E-03  (-0.2408464E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158820 magnetization       3.7737051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.32687130
  -Hartree energ DENC   =    -27069.67707493
  -exchange      EXHF   =      4802.80585264
  -V(xc)+E(xc)   XCENC  =      1968.66344770
  PAW double counting   =    318992.54448326  -318114.95137331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.93674650
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10056335 eV

  energy without entropy =    -2090.10056335  energy(sigma->0) =    -2090.10056335
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1860: real time      0.1871
    SETDIJ:  cpu time      2.6833: real time      2.6951
    TRIAL :  cpu time    285.4592: real time    286.8208
    CORREC:  cpu time    316.1269: real time    327.3155
    CHARGE:  cpu time      0.1723: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    604.6396: real time    617.2057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2407794E-03  (-0.4826087E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158756 magnetization       3.7736989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.32687130
  -Hartree energ DENC   =    -27069.69972329
  -exchange      EXHF   =      4802.80622023
  -V(xc)+E(xc)   XCENC  =      1968.66374586
  PAW double counting   =    318993.28720567  -318115.69436779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91473261
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10080413 eV

  energy without entropy =    -2090.10080413  energy(sigma->0) =    -2090.10080413
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1858: real time      0.1867
    SETDIJ:  cpu time      2.6843: real time      2.6936
    TRIAL :  cpu time    285.6891: real time    286.8958
    CORREC:  cpu time    293.5705: real time    294.8891
    CHARGE:  cpu time      0.1735: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    582.3149: real time    584.8527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4826065E-04  (-0.9344776E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158912 magnetization       3.7737013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.32687130
  -Hartree energ DENC   =    -27069.69771953
  -exchange      EXHF   =      4802.80618317
  -V(xc)+E(xc)   XCENC  =      1968.66364881
  PAW double counting   =    318993.18377122  -318115.59049672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91708714
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10085239 eV

  energy without entropy =    -2090.10085239  energy(sigma->0) =    -2090.10085239
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2049: real time      0.2061
    SETDIJ:  cpu time      2.6769: real time      2.6875
    TRIAL :  cpu time    285.2537: real time    286.6600
    CORREC:  cpu time    286.4502: real time    287.8475
    CHARGE:  cpu time      0.1733: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    574.7697: real time    577.5887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9340058E-05  (-0.2226754E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158970 magnetization       3.7737041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.32687130
  -Hartree energ DENC   =    -27069.69402380
  -exchange      EXHF   =      4802.80606198
  -V(xc)+E(xc)   XCENC  =      1968.66354884
  PAW double counting   =    318992.90808077  -318115.31482562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92055169
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10086173 eV

  energy without entropy =    -2090.10086173  energy(sigma->0) =    -2090.10086173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1857: real time      0.1867
    SETDIJ:  cpu time      2.6910: real time      2.7016
    TRIAL :  cpu time    285.6574: real time    287.0345
    CORREC:  cpu time    287.1391: real time    288.5209
    CHARGE:  cpu time      0.1725: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    575.8466: real time    578.6291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2226957E-05  (-0.6626296E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159010 magnetization       3.7737045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.32687130
  -Hartree energ DENC   =    -27069.69674117
  -exchange      EXHF   =      4802.80640594
  -V(xc)+E(xc)   XCENC  =      1968.66368492
  PAW double counting   =    318993.03065509  -318115.43736965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91834687
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10086396 eV

  energy without entropy =    -2090.10086396  energy(sigma->0) =    -2090.10086396
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1858: real time      0.1868
    SETDIJ:  cpu time      2.6828: real time      2.6939
    TRIAL :  cpu time    284.9848: real time    286.3372
    CORREC:  cpu time    286.5213: real time    287.8750
    EDDIAG:  cpu time    352.9502: real time    354.7562
    CHARGE:  cpu time      1.1501: real time      1.1557
    --------------------------------------------
      LOOP:  cpu time    928.4761: real time    933.0137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6622240E-06  (-0.2255652E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159025 magnetization       3.7737043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.32687130
  -Hartree energ DENC   =    -27069.69716893
  -exchange      EXHF   =      4802.80646414
  -V(xc)+E(xc)   XCENC  =      1968.66371321
  PAW double counting   =    318993.32337413  -318115.73007075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91805901
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10086462 eV

  energy without entropy =    -2090.10086462  energy(sigma->0) =    -2090.10086462
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9400


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2427       2  -5.0956       3  -5.3176       4  -5.1160       5  -5.1444
       6  -5.1412       7  -5.1879       8  -5.1635       9  -5.1565      10  -5.1613
      11  -5.2938      12  -5.1100      13  -5.1636      14  -5.2347      15  -5.1367
      16  -5.1511      17 -70.6565      18 -70.7737      19 -70.7215      20 -70.7578
      21 -70.7357      22 -70.7340      23 -70.7189      24 -70.7597      25 -70.7105
      26 -71.0879      27 -70.7658      28 -70.7314      29 -70.7541      30 -70.7689
      31 -70.8272      32 -81.9797      33 -82.0583      34 -82.0762      35 -82.1273
      36 -81.9953      37 -81.9853      38 -82.0225      39 -82.0228      40 -82.2828
      41 -81.9886      42 -82.0345      43 -81.9707      44 -82.1371      45 -81.9732
      46 -82.0095      47 -81.9623      48 -81.9681      49 -82.2402      50 -81.9919
      51 -82.0072      52 -81.9788      53 -81.9879      54 -81.9795      55 -81.9739
      56 -82.0227      57 -81.9741      58 -82.3059      59 -82.0150      60 -82.0520
      61 -81.9609      62 -82.0588      63 -81.9631      64 -81.9356      65 -81.6687
      66 -81.6693      67 -81.6422      68 -81.6414      69 -81.6728      70 -81.6410
      71 -81.6170      72 -81.6632      73 -81.5924      74 -82.9188      75 -81.6329
      76 -81.6562      77 -81.6232      78 -81.7087      79 -81.6314      80 -63.5423
      81 -63.4132      82 -63.4286      83 -63.4070      84 -63.9779      85 -63.4054
      86 -63.4465      87 -63.3811      88 -63.4136      89 -63.4485      90 -63.4562
      91 -63.5070      92 -63.4391      93 -63.3921      94 -63.5511      95 -63.4523
      96 -64.3964      97 -64.3649      98 -64.2680      99 -64.2384     100 -64.2411
     101 -64.2796     102 -64.2421     103 -64.2292     104 -64.2695     105 -64.2133
     106 -65.0613     107 -64.2461     108 -64.2726     109 -64.2297     110 -64.3431
     111 -64.2281     112 -63.3192     113 -64.0995     114 -63.3162     115 -63.3397
     116 -63.3331     117 -63.3593     118 -63.3203     119 -63.3210     120 -63.3319
     121 -63.3278     122 -63.4929     123 -63.4542     124 -63.4066     125 -63.2977
     126 -63.4259     127 -63.3133     128 -64.3527     129 -64.2141     130 -64.1443
     131 -64.1571     132 -64.1381     133 -64.1676     134 -64.1413     135 -64.1092
     136 -64.1576     137 -64.0939     138 -64.9544     139 -64.1304     140 -64.1530
     141 -64.1036     142 -64.2698     143 -64.1151     144 -63.9383     145 -63.0838
     146 -63.1610     147 -63.0820     148 -63.1204     149 -63.1009     150 -63.1124
     151 -63.0759     152 -63.1267     153 -63.0577     154 -64.2475     155 -63.0994
     156 -63.1052     157 -63.0986     158 -63.1596     159 -63.1151     160 -64.1505
     161 -64.3213     162 -64.1893     163 -64.1850     164 -64.1277     165 -64.1499
     166 -64.1527     167 -64.1500     168 -64.2899     169 -64.1245     170 -64.2951
     171 -64.1393     172 -64.2605     173 -64.1271     174 -64.1738     175 -64.1032
     176 -63.1317     177 -63.0514     178 -66.8788     179 -63.0982     180 -63.0995
     181 -63.0703     182 -63.1686     183 -63.0902     184 -63.4037     185 -63.1398
     186 -63.1361     187 -63.0710     188 -63.0926     189 -63.1553     190 -63.0828
     191 -63.0990     192 -64.2636     193 -64.2143     194 -64.4386     195 -64.2698
     196 -64.2473     197 -64.1973     198 -64.2983     199 -64.2167     200 -64.2266
     201 -64.4894     202 -64.2183     203 -64.2221     204 -64.2128     205 -64.3039
     206 -64.2005     207 -64.2166     208 -42.8176



 E-fermi :  -1.5026     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8992240628

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6806      1.00000
      2     -23.8252      1.00000
      3     -23.7278      1.00000
      4     -23.7115      1.00000
      5     -23.7048      1.00000
      6     -23.6432      1.00000
      7     -23.5779      1.00000
      8     -23.5482      1.00000
      9     -23.5043      1.00000
     10     -23.4550      1.00000
     11     -23.3447      1.00000
     12     -23.3296      1.00000
     13     -23.2990      1.00000
     14     -23.2529      1.00000
     15     -23.2289      1.00000
     16     -23.2248      1.00000
     17     -23.1835      1.00000
     18     -23.1718      1.00000
     19     -23.0697      1.00000
     20     -23.0250      1.00000
     21     -23.0097      1.00000
     22     -22.9987      1.00000
     23     -22.9759      1.00000
     24     -22.9534      1.00000
     25     -22.9480      1.00000
     26     -22.9395      1.00000
     27     -22.9248      1.00000
     28     -22.9035      1.00000
     29     -22.8841      1.00000
     30     -22.6901      1.00000
     31     -22.5912      1.00000
     32     -22.5816      1.00000
     33     -22.5603      1.00000
     34     -22.4910      1.00000
     35     -22.4521      1.00000
     36     -22.3787      1.00000
     37     -22.3739      1.00000
     38     -22.3425      1.00000
     39     -22.3184      1.00000
     40     -22.2969      1.00000
     41     -22.2954      1.00000
     42     -22.2840      1.00000
     43     -22.2730      1.00000
     44     -22.2477      1.00000
     45     -22.2171      1.00000
     46     -22.1148      1.00000
     47     -22.0733      1.00000
     48     -21.9503      1.00000
     49     -21.8983      1.00000
     50     -21.8840      1.00000
     51     -21.8690      1.00000
     52     -21.8561      1.00000
     53     -21.8487      1.00000
     54     -21.8209      1.00000
     55     -21.8136      1.00000
     56     -21.8075      1.00000
     57     -21.7888      1.00000
     58     -21.7854      1.00000
     59     -21.7829      1.00000
     60     -21.7750      1.00000
     61     -21.7721      1.00000
     62     -21.7707      1.00000
     63     -21.7657      1.00000
     64     -21.7645      1.00000
     65     -21.7520      1.00000
     66     -21.7496      1.00000
     67     -21.7402      1.00000
     68     -21.6740      1.00000
     69     -21.6452      1.00000
     70     -21.6142      1.00000
     71     -21.4966      1.00000
     72     -21.4834      1.00000
     73     -21.4735      1.00000
     74     -21.4332      1.00000
     75     -21.4188      1.00000
     76     -21.3944      1.00000
     77     -21.3817      1.00000
     78     -21.3682      1.00000
     79     -21.3417      1.00000
     80     -21.3375      1.00000
     81     -21.3249      1.00000
     82     -21.3157      1.00000
     83     -21.3034      1.00000
     84     -21.2871      1.00000
     85     -21.2128      1.00000
     86     -21.1766      1.00000
     87     -21.1135      1.00000
     88     -21.1008      1.00000
     89     -21.0912      1.00000
     90     -21.0836      1.00000
     91     -21.0662      1.00000
     92     -21.0570      1.00000
     93     -21.0430      1.00000
     94     -21.0208      1.00000
     95     -21.0174      1.00000
     96     -21.0046      1.00000
     97     -21.0008      1.00000
     98     -20.9811      1.00000
     99     -20.9722      1.00000
    100     -20.9600      1.00000
    101     -20.9543      1.00000
    102     -20.9462      1.00000
    103     -20.9391      1.00000
    104     -20.9309      1.00000
    105     -20.9230      1.00000
    106     -20.9162      1.00000
    107     -20.9116      1.00000
    108     -20.8961      1.00000
    109     -20.8937      1.00000
    110     -20.8916      1.00000
    111     -20.8869      1.00000
    112     -20.8806      1.00000
    113     -20.8501      1.00000
    114     -20.8425      1.00000
    115     -20.7472      1.00000
    116     -20.7366      1.00000
    117     -20.7307      1.00000
    118     -20.7169      1.00000
    119     -20.6932      1.00000
    120     -20.6856      1.00000
    121     -20.6631      1.00000
    122     -20.5665      1.00000
    123     -20.5599      1.00000
    124     -20.5478      1.00000
    125     -20.5386      1.00000
    126     -20.5241      1.00000
    127     -20.5087      1.00000
    128     -20.4879      1.00000
    129     -13.6142      1.00000
    130     -13.5781      1.00000
    131     -13.5671      1.00000
    132     -13.5496      1.00000
    133     -13.5480      1.00000
    134     -13.5183      1.00000
    135     -13.5179      1.00000
    136     -13.5084      1.00000
    137     -13.4930      1.00000
    138     -13.4924      1.00000
    139     -13.4884      1.00000
    140     -13.4618      1.00000
    141     -13.4534      1.00000
    142     -13.4500      1.00000
    143     -13.4485      1.00000
    144     -13.4445      1.00000
    145     -13.4429      1.00000
    146     -13.4376      1.00000
    147     -13.4298      1.00000
    148     -13.4244      1.00000
    149     -13.4219      1.00000
    150     -13.4207      1.00000
    151     -13.4198      1.00000
    152     -13.4192      1.00000
    153     -13.4161      1.00000
    154     -13.4097      1.00000
    155     -13.4030      1.00000
    156     -13.4001      1.00000
    157     -13.3975      1.00000
    158     -13.3966      1.00000
    159     -13.3959      1.00000
    160     -13.3920      1.00000
    161     -13.3881      1.00000
    162     -13.3772      1.00000
    163     -13.3758      1.00000
    164     -13.3738      1.00000
    165     -13.3681      1.00000
    166     -13.3667      1.00000
    167     -13.3659      1.00000
    168     -13.3636      1.00000
    169     -13.3570      1.00000
    170     -13.3565      1.00000
    171     -13.3513      1.00000
    172     -13.3461      1.00000
    173     -13.3440      1.00000
    174     -13.3245      1.00000
    175     -13.3167      1.00000
    176     -13.3060      1.00000
    177     -11.7200      1.00000
    178     -11.4837      1.00000
    179     -11.4116      1.00000
    180     -11.3090      1.00000
    181     -11.1030      1.00000
    182     -11.0400      1.00000
    183     -10.9010      1.00000
    184     -10.8971      1.00000
    185     -10.7986      1.00000
    186     -10.7668      1.00000
    187     -10.7362      1.00000
    188     -10.6845      1.00000
    189     -10.6299      1.00000
    190     -10.6153      1.00000
    191     -10.5795      1.00000
    192     -10.4904      1.00000
    193     -10.3163      1.00000
    194     -10.1920      1.00000
    195     -10.1360      1.00000
    196     -10.1037      1.00000
    197     -10.0741      1.00000
    198     -10.0293      1.00000
    199     -10.0055      1.00000
    200      -9.9706      1.00000
    201      -9.8907      1.00000
    202      -9.8455      1.00000
    203      -9.8047      1.00000
    204      -9.7782      1.00000
    205      -9.7218      1.00000
    206      -9.5879      1.00000
    207      -9.4907      1.00000
    208      -9.3268      1.00000
    209      -9.2414      1.00000
    210      -9.1911      1.00000
    211      -9.0497      1.00000
    212      -8.9751      1.00000
    213      -8.9158      1.00000
    214      -8.8802      1.00000
    215      -8.8499      1.00000
    216      -8.8373      1.00000
    217      -8.8266      1.00000
    218      -8.7926      1.00000
    219      -8.7706      1.00000
    220      -8.7577      1.00000
    221      -8.6457      1.00000
    222      -8.5743      1.00000
    223      -8.5219      1.00000
    224      -8.4174      1.00000
    225      -8.3723      1.00000
    226      -8.2366      1.00000
    227      -8.2221      1.00000
    228      -8.1805      1.00000
    229      -8.1179      1.00000
    230      -8.0647      1.00000
    231      -8.0237      1.00000
    232      -7.9815      1.00000
    233      -7.9734      1.00000
    234      -7.9366      1.00000
    235      -7.9173      1.00000
    236      -7.9132      1.00000
    237      -7.9056      1.00000
    238      -7.8724      1.00000
    239      -7.8624      1.00000
    240      -7.8319      1.00000
    241      -7.8219      1.00000
    242      -7.8111      1.00000
    243      -7.7945      1.00000
    244      -7.7627      1.00000
    245      -7.7398      1.00000
    246      -7.7177      1.00000
    247      -7.6899      1.00000
    248      -7.6732      1.00000
    249      -7.6593      1.00000
    250      -7.6375      1.00000
    251      -7.5823      1.00000
    252      -7.5319      1.00000
    253      -7.5183      1.00000
    254      -7.5064      1.00000
    255      -7.4783      1.00000
    256      -7.4506      1.00000
    257      -7.4433      1.00000
    258      -7.3974      1.00000
    259      -7.3638      1.00000
    260      -7.3261      1.00000
    261      -7.3133      1.00000
    262      -7.2749      1.00000
    263      -6.9746      1.00000
    264      -6.8798      1.00000
    265      -6.8530      1.00000
    266      -6.8159      1.00000
    267      -6.7841      1.00000
    268      -6.7723      1.00000
    269      -6.7593      1.00000
    270      -6.7370      1.00000
    271      -6.7193      1.00000
    272      -6.7155      1.00000
    273      -6.7117      1.00000
    274      -6.6976      1.00000
    275      -6.6592      1.00000
    276      -6.6430      1.00000
    277      -6.6072      1.00000
    278      -6.5938      1.00000
    279      -6.5819      1.00000
    280      -6.5486      1.00000
    281      -6.5428      1.00000
    282      -6.5145      1.00000
    283      -6.4825      1.00000
    284      -6.4506      1.00000
    285      -6.4295      1.00000
    286      -6.3915      1.00000
    287      -6.3854      1.00000
    288      -6.3802      1.00000
    289      -6.3569      1.00000
    290      -6.3484      1.00000
    291      -6.3297      1.00000
    292      -6.2858      1.00000
    293      -6.2739      1.00000
    294      -6.2540      1.00000
    295      -6.2453      1.00000
    296      -6.2156      1.00000
    297      -6.2117      1.00000
    298      -6.2092      1.00000
    299      -6.2044      1.00000
    300      -6.1543      1.00000
    301      -6.1289      1.00000
    302      -6.1230      1.00000
    303      -6.1012      1.00000
    304      -6.0862      1.00000
    305      -6.0532      1.00000
    306      -6.0422      1.00000
    307      -6.0377      1.00000
    308      -6.0100      1.00000
    309      -5.9983      1.00000
    310      -5.9739      1.00000
    311      -5.9437      1.00000
    312      -5.8735      1.00000
    313      -5.8521      1.00000
    314      -5.7918      1.00000
    315      -5.7594      1.00000
    316      -5.7470      1.00000
    317      -5.7281      1.00000
    318      -5.6871      1.00000
    319      -5.6278      1.00000
    320      -5.5977      1.00000
    321      -5.5249      1.00000
    322      -5.4683      1.00000
    323      -5.4342      1.00000
    324      -5.4112      1.00000
    325      -5.3880      1.00000
    326      -5.3574      1.00000
    327      -5.3514      1.00000
    328      -5.3287      1.00000
    329      -5.3150      1.00000
    330      -5.3117      1.00000
    331      -5.2823      1.00000
    332      -5.2807      1.00000
    333      -5.2463      1.00000
    334      -5.2134      1.00000
    335      -5.2078      1.00000
    336      -5.1818      1.00000
    337      -5.1673      1.00000
    338      -5.1394      1.00000
    339      -5.1109      1.00000
    340      -5.0766      1.00000
    341      -5.0625      1.00000
    342      -5.0325      1.00000
    343      -4.9922      1.00000
    344      -4.9746      1.00000
    345      -4.9705      1.00000
    346      -4.9483      1.00000
    347      -4.9355      1.00000
    348      -4.9254      1.00000
    349      -4.9164      1.00000
    350      -4.9003      1.00000
    351      -4.8911      1.00000
    352      -4.8715      1.00000
    353      -4.8476      1.00000
    354      -4.8163      1.00000
    355      -4.8083      1.00000
    356      -4.7927      1.00000
    357      -4.7761      1.00000
    358      -4.7619      1.00000
    359      -4.7474      1.00000
    360      -4.7431      1.00000
    361      -4.7212      1.00000
    362      -4.7162      1.00000
    363      -4.7062      1.00000
    364      -4.6873      1.00000
    365      -4.6669      1.00000
    366      -4.6535      1.00000
    367      -4.6426      1.00000
    368      -4.6314      1.00000
    369      -4.6149      1.00000
    370      -4.5958      1.00000
    371      -4.5824      1.00000
    372      -4.5738      1.00000
    373      -4.5598      1.00000
    374      -4.5510      1.00000
    375      -4.5298      1.00000
    376      -4.5191      1.00000
    377      -4.5068      1.00000
    378      -4.4916      1.00000
    379      -4.4711      1.00000
    380      -4.4546      1.00000
    381      -4.4431      1.00000
    382      -4.4370      1.00000
    383      -4.4298      1.00000
    384      -4.4206      1.00000
    385      -4.4139      1.00000
    386      -4.4110      1.00000
    387      -4.3935      1.00000
    388      -4.3801      1.00000
    389      -4.3750      1.00000
    390      -4.3580      1.00000
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    393      -4.3126      1.00000
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    400      -4.1919      1.00000
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    411      -4.0124      1.00000
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    566       5.6195      1.00000
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    573       7.2249      0.00000
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    576       7.4324      0.00000
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    579       7.8785      0.00000
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    644       9.9478      0.00000
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    678      10.6753      0.00000
    679      10.7069      0.00000
    680      10.7212      0.00000
 Fermi energy:        -1.5026198314

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0162      1.00000
      2     -23.7137      1.00000
      3     -23.7067      1.00000
      4     -23.6931      1.00000
      5     -23.6384      1.00000
      6     -23.5731      1.00000
      7     -23.5633      1.00000
      8     -23.5418      1.00000
      9     -23.4989      1.00000
     10     -23.3201      1.00000
     11     -23.3059      1.00000
     12     -23.2869      1.00000
     13     -23.2446      1.00000
     14     -23.2233      1.00000
     15     -23.2175      1.00000
     16     -23.1788      1.00000
     17     -23.1548      1.00000
     18     -23.0830      1.00000
     19     -23.0064      1.00000
     20     -22.9980      1.00000
     21     -22.9863      1.00000
     22     -22.9615      1.00000
     23     -22.9468      1.00000
     24     -22.9382      1.00000
     25     -22.9343      1.00000
     26     -22.9192      1.00000
     27     -22.8986      1.00000
     28     -22.8792      1.00000
     29     -22.7355      1.00000
     30     -22.5671      1.00000
     31     -22.5576      1.00000
     32     -22.5453      1.00000
     33     -22.4857      1.00000
     34     -22.4466      1.00000
     35     -22.3718      1.00000
     36     -22.3662      1.00000
     37     -22.3285      1.00000
     38     -22.3106      1.00000
     39     -22.2902      1.00000
     40     -22.2849      1.00000
     41     -22.2702      1.00000
     42     -22.2577      1.00000
     43     -22.2422      1.00000
     44     -22.2113      1.00000
     45     -22.0914      1.00000
     46     -22.0543      1.00000
     47     -21.9375      1.00000
     48     -21.8874      1.00000
     49     -21.8747      1.00000
     50     -21.8597      1.00000
     51     -21.8477      1.00000
     52     -21.8397      1.00000
     53     -21.8105      1.00000
     54     -21.8015      1.00000
     55     -21.7835      1.00000
     56     -21.7794      1.00000
     57     -21.7778      1.00000
     58     -21.7694      1.00000
     59     -21.7668      1.00000
     60     -21.7660      1.00000
     61     -21.7604      1.00000
     62     -21.7597      1.00000
     63     -21.7470      1.00000
     64     -21.7448      1.00000
     65     -21.7350      1.00000
     66     -21.6726      1.00000
     67     -21.6149      1.00000
     68     -21.4985      1.00000
     69     -21.4913      1.00000
     70     -21.4773      1.00000
     71     -21.4319      1.00000
     72     -21.4267      1.00000
     73     -21.4006      1.00000
     74     -21.3783      1.00000
     75     -21.3692      1.00000
     76     -21.3456      1.00000
     77     -21.3369      1.00000
     78     -21.3175      1.00000
     79     -21.3115      1.00000
     80     -21.2976      1.00000
     81     -21.2841      1.00000
     82     -21.2622      1.00000
     83     -21.2426      1.00000
     84     -21.2187      1.00000
     85     -21.1615      1.00000
     86     -21.1412      1.00000
     87     -21.0946      1.00000
     88     -21.0908      1.00000
     89     -21.0820      1.00000
     90     -21.0588      1.00000
     91     -21.0545      1.00000
     92     -21.0507      1.00000
     93     -21.0137      1.00000
     94     -21.0114      1.00000
     95     -20.9987      1.00000
     96     -20.9960      1.00000
     97     -20.9756      1.00000
     98     -20.9652      1.00000
     99     -20.9542      1.00000
    100     -20.9525      1.00000
    101     -20.9409      1.00000
    102     -20.9345      1.00000
    103     -20.9259      1.00000
    104     -20.9201      1.00000
    105     -20.9124      1.00000
    106     -20.9066      1.00000
    107     -20.8919      1.00000
    108     -20.8892      1.00000
    109     -20.8877      1.00000
    110     -20.8820      1.00000
    111     -20.8774      1.00000
    112     -20.8733      1.00000
    113     -20.8448      1.00000
    114     -20.8375      1.00000
    115     -20.7413      1.00000
    116     -20.7313      1.00000
    117     -20.7253      1.00000
    118     -20.7120      1.00000
    119     -20.6882      1.00000
    120     -20.6805      1.00000
    121     -20.6584      1.00000
    122     -20.5613      1.00000
    123     -20.5544      1.00000
    124     -20.5425      1.00000
    125     -20.5339      1.00000
    126     -20.5194      1.00000
    127     -20.5036      1.00000
    128     -20.4833      1.00000
    129     -13.6094      1.00000
    130     -13.5739      1.00000
    131     -13.5627      1.00000
    132     -13.5455      1.00000
    133     -13.5434      1.00000
    134     -13.5139      1.00000
    135     -13.5137      1.00000
    136     -13.5049      1.00000
    137     -13.4896      1.00000
    138     -13.4883      1.00000
    139     -13.4847      1.00000
    140     -13.4570      1.00000
    141     -13.4499      1.00000
    142     -13.4471      1.00000
    143     -13.4460      1.00000
    144     -13.4414      1.00000
    145     -13.4398      1.00000
    146     -13.4346      1.00000
    147     -13.4274      1.00000
    148     -13.4218      1.00000
    149     -13.4195      1.00000
    150     -13.4183      1.00000
    151     -13.4172      1.00000
    152     -13.4166      1.00000
    153     -13.4136      1.00000
    154     -13.4072      1.00000
    155     -13.4008      1.00000
    156     -13.3977      1.00000
    157     -13.3952      1.00000
    158     -13.3942      1.00000
    159     -13.3938      1.00000
    160     -13.3887      1.00000
    161     -13.3858      1.00000
    162     -13.3748      1.00000
    163     -13.3736      1.00000
    164     -13.3712      1.00000
    165     -13.3656      1.00000
    166     -13.3642      1.00000
    167     -13.3637      1.00000
    168     -13.3613      1.00000
    169     -13.3548      1.00000
    170     -13.3543      1.00000
    171     -13.3491      1.00000
    172     -13.3440      1.00000
    173     -13.3418      1.00000
    174     -13.3223      1.00000
    175     -13.3146      1.00000
    176     -13.3039      1.00000
    177     -11.6733      1.00000
    178     -11.4560      1.00000
    179     -11.3838      1.00000
    180     -11.2959      1.00000
    181     -11.0393      1.00000
    182     -10.9732      1.00000
    183     -10.8921      1.00000
    184     -10.8452      1.00000
    185     -10.7630      1.00000
    186     -10.7471      1.00000
    187     -10.6935      1.00000
    188     -10.6542      1.00000
    189     -10.6219      1.00000
    190     -10.5888      1.00000
    191     -10.5504      1.00000
    192     -10.4649      1.00000
    193     -10.2107      1.00000
    194     -10.1276      1.00000
    195     -10.1079      1.00000
    196     -10.0552      1.00000
    197     -10.0283      1.00000
    198      -9.9827      1.00000
    199      -9.9590      1.00000
    200      -9.8827      1.00000
    201      -9.8517      1.00000
    202      -9.8028      1.00000
    203      -9.7739      1.00000
    204      -9.7167      1.00000
    205      -9.2596      1.00000
    206      -9.1207      1.00000
    207      -8.9960      1.00000
    208      -8.9381      1.00000
    209      -8.9015      1.00000
    210      -8.8493      1.00000
    211      -8.8398      1.00000
    212      -8.8221      1.00000
    213      -8.8015      1.00000
    214      -8.7873      1.00000
    215      -8.7663      1.00000
    216      -8.6741      1.00000
    217      -8.5767      1.00000
    218      -8.4678      1.00000
    219      -8.4087      1.00000
    220      -8.3812      1.00000
    221      -8.2568      1.00000
    222      -8.1983      1.00000
    223      -8.1467      1.00000
    224      -8.0360      1.00000
    225      -8.0017      1.00000
    226      -7.9951      1.00000
    227      -7.9693      1.00000
    228      -7.9435      1.00000
    229      -7.9321      1.00000
    230      -7.9129      1.00000
    231      -7.9056      1.00000
    232      -7.8964      1.00000
    233      -7.8432      1.00000
    234      -7.8405      1.00000
    235      -7.8278      1.00000
    236      -7.8058      1.00000
    237      -7.7813      1.00000
    238      -7.7582      1.00000
    239      -7.7515      1.00000
    240      -7.7187      1.00000
    241      -7.7138      1.00000
    242      -7.6800      1.00000
    243      -7.6594      1.00000
    244      -7.6437      1.00000
    245      -7.5892      1.00000
    246      -7.5403      1.00000
    247      -7.5243      1.00000
    248      -7.5176      1.00000
    249      -7.4761      1.00000
    250      -7.4599      1.00000
    251      -7.4562      1.00000
    252      -7.4053      1.00000
    253      -7.3661      1.00000
    254      -7.3499      1.00000
    255      -7.3175      1.00000
    256      -7.3117      1.00000
    257      -7.2417      1.00000
    258      -6.9558      1.00000
    259      -6.8735      1.00000
    260      -6.8440      1.00000
    261      -6.8355      1.00000
    262      -6.7874      1.00000
    263      -6.7676      1.00000
    264      -6.7574      1.00000
    265      -6.7452      1.00000
    266      -6.7194      1.00000
    267      -6.7135      1.00000
    268      -6.6977      1.00000
    269      -6.6924      1.00000
    270      -6.6571      1.00000
    271      -6.6447      1.00000
    272      -6.6030      1.00000
    273      -6.5932      1.00000
    274      -6.5820      1.00000
    275      -6.5489      1.00000
    276      -6.5428      1.00000
    277      -6.5191      1.00000
    278      -6.4763      1.00000
    279      -6.4439      1.00000
    280      -6.4293      1.00000
    281      -6.4080      1.00000
    282      -6.3868      1.00000
    283      -6.3809      1.00000
    284      -6.3677      1.00000
    285      -6.3412      1.00000
    286      -6.3266      1.00000
    287      -6.3134      1.00000
    288      -6.2630      1.00000
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    541      -2.1983      1.00000
    542      -2.1520      1.00000
    543      -2.1471      1.00000
    544      -2.1053      1.00000
    545      -2.0861      1.00000
    546      -2.0289      1.00000
    547      -2.0103      1.00000
    548      -1.9758      1.00000
    549      -1.9448      1.00000
    550      -1.9268      1.00000
    551      -1.9191      1.00000
    552      -1.9129      1.00000
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    556      -1.8489      1.00000
    557      -1.8214      1.00000
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    559      -1.7755      1.00000
    560       0.5939      0.00000
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    563       3.9732      0.00000
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    569       7.1223      0.00000
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    573       7.3082      0.00000
    574       7.3226      0.00000
    575       7.4287      0.00000
    576       7.4981      0.00000
    577       7.5243      0.00000
    578       7.5504      0.00000
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    581       8.3075      0.00000
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    674      10.5913      0.00000
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    677      10.6679      0.00000
    678      10.6896      0.00000
    679      10.7086      0.00000
    680      10.7342      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
-14.273  -0.001  -0.013 -13.304  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.303  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.322   0.001  -0.002
-13.303  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.322  -0.011  -0.003 -12.416   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.815  -0.081   0.137   0.838   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.539  -0.125  -0.009   0.580  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.025   0.055  -0.052   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.466   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.665   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.028   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.254
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.731   0.000   5.292
  194        1.561   3.722   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.337   6.279 873.743



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.075
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0166: real time      0.0169
    FORHF :  cpu time    536.0955: real time    538.5190
    FORNL :  cpu time      0.8424: real time      0.8460
    STRESS:  cpu time      2.5428: real time      2.5538
    FORCOR:  cpu time      0.1966: real time      0.1974
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.91321-13354.39714-14537.67814   287.90328  -262.13262   848.12434
  Hartree  8687.59664  9735.47372  8646.62613   179.05045  -189.62578   689.53800
  E(xc)   -3262.52255 -3258.48006 -3261.69473    -0.92790     0.10899     0.37698
  Local   -9993.54573-12205.86760 -9916.58929  -461.18573   451.85833 -1537.32359
  n-local  -527.48923  -577.46118  -540.92573    13.07107    -2.19439    -4.55324
  augment   651.10287   657.08346   651.04469    -4.08254     0.32689    -0.33803
  Kinetic 19632.16921 19646.17851 19617.34424   -11.51162    12.23797     2.41595
  Fock    -3084.92626 -3081.97760 -3084.67295    -0.07727    -1.04209     0.52856
  -------------------------------------------------------------------------------------
  Total     -38.30788   -42.22750   -29.32540     2.23973     9.53730    -1.23102
  in kB     -20.25111   -22.32318   -15.50260     1.18401     5.04180    -0.65077
  external pressure =      -19.36 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
 -----------------------------------------------------------------------------------------------
   0.456E+01 -.536E+01 0.232E+02   -.500E+01 0.561E+01 -.228E+02   0.318E+00 -.178E+00 -.303E+00
   0.174E+01 -.104E+02 0.242E+02   -.207E+01 0.101E+02 -.237E+02   0.244E+00 0.240E+00 -.369E+00
   0.266E+02 -.981E+01 0.315E+02   -.261E+02 0.864E+01 -.309E+02   -.363E+00 0.865E+00 -.409E+00
   0.474E+01 -.824E+01 0.285E+02   -.499E+01 0.789E+01 -.281E+02   0.185E+00 0.254E+00 -.351E+00
   0.403E+01 -.605E+01 0.278E+02   -.431E+01 0.581E+01 -.273E+02   0.208E+00 0.182E+00 -.386E+00
   0.709E+01 -.716E+01 0.232E+02   -.735E+01 0.687E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.124E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.530E+00 0.337E+00 -.451E+00
   0.289E+01 -.127E+01 0.193E+02   -.326E+01 0.106E+01 -.190E+02   0.271E+00 0.154E+00 -.229E+00
   -.462E+01 0.137E+02 -.286E+02   0.477E+01 -.131E+02 0.280E+02   -.110E+00 -.417E+00 0.418E+00
   -.585E+01 0.492E+01 -.206E+02   0.609E+01 -.467E+01 0.203E+02   -.170E+00 -.189E+00 0.242E+00
   -.649E+00 -.135E+02 -.371E+02   0.110E+01 0.130E+02 0.362E+02   -.330E+00 0.384E+00 0.690E+00
   -.386E+01 0.554E+01 -.251E+02   0.420E+01 -.527E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.329E+01 0.875E+01 -.262E+02   0.370E+01 -.837E+01 0.256E+02   -.299E+00 -.285E+00 0.404E+00
   -.613E+01 0.162E+01 -.334E+02   0.658E+01 -.165E+01 0.333E+02   -.328E+00 0.216E-01 0.970E-01
   -.317E+01 0.597E+01 -.275E+02   0.353E+01 -.572E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.478E+01 0.430E+01 -.275E+02   0.505E+01 -.403E+01 0.271E+02   -.197E+00 -.204E+00 0.329E+00
   -.140E+02 -.125E+01 -.483E+01   0.131E+02 0.111E+01 0.411E+01   0.951E+00 0.163E+00 0.749E+00
   -.107E+02 -.714E+01 -.697E+01   0.990E+01 0.647E+01 0.621E+01   0.793E+00 0.731E+00 0.789E+00
   -.118E+02 -.788E+01 -.527E+01   0.111E+02 0.714E+01 0.447E+01   0.758E+00 0.808E+00 0.832E+00
   -.113E+02 -.877E+01 -.371E+01   0.109E+02 0.813E+01 0.307E+01   0.426E+00 0.691E+00 0.668E+00
   -.114E+02 -.567E+01 -.740E+01   0.107E+02 0.509E+01 0.654E+01   0.770E+00 0.626E+00 0.891E+00
   -.126E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.459E+01   0.803E+00 0.665E+00 0.777E+00
   -.113E+02 -.819E+01 -.628E+01   0.105E+02 0.755E+01 0.549E+01   0.788E+00 0.694E+00 0.816E+00
   0.120E+02 0.754E+01 0.588E+01   -.113E+02 -.693E+01 -.511E+01   -.792E+00 -.661E+00 -.808E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.439E+01 -.448E+01   -.787E+00 -.614E+00 -.774E+00
   0.157E+02 0.943E+01 0.566E+01   -.152E+02 -.774E+01 -.622E+01   -.547E+00 -.180E+01 0.595E+00
   0.117E+02 0.805E+01 0.655E+01   -.110E+02 -.748E+01 -.553E+01   -.761E+00 -.627E+00 -.106E+01
   0.111E+02 0.696E+01 0.399E+01   -.102E+02 -.622E+01 -.334E+01   -.896E+00 -.799E+00 -.675E+00
   0.101E+02 0.196E+01 0.232E+01   -.940E+01 -.136E+01 -.144E+01   -.721E+00 -.655E+00 -.909E+00
   0.124E+02 0.695E+01 0.693E+01   -.115E+02 -.619E+01 -.626E+01   -.947E+00 -.820E+00 -.693E+00
   0.129E+02 0.958E+01 0.283E+01   -.121E+02 -.909E+01 -.195E+01   -.914E+00 -.530E+00 -.915E+00
   -.187E+02 -.149E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.131E+00 0.343E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.222E+01 -.683E+00 0.737E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.103E+00 0.761E+00
   -.177E+02 -.638E+01 -.183E+02   0.201E+02 0.646E+01 0.182E+02   -.235E+01 -.727E-01 0.111E+00
   -.175E+02 -.110E+02 -.187E+02   0.196E+02 0.112E+02 0.181E+02   -.200E+01 -.210E+00 0.629E+00
   -.189E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.457E+00 0.349E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.286E+00 0.570E+00
   -.184E+02 -.981E+01 -.196E+02   0.206E+02 0.101E+02 0.193E+02   -.219E+01 -.248E+00 0.398E+00
   0.241E+02 0.131E+02 0.211E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.718E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.252E+00 -.659E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.676E+00 -.750E+00
   0.197E+02 0.105E+02 0.173E+02   -.217E+02 -.109E+02 -.169E+02   0.200E+01 0.392E+00 -.412E+00
   0.198E+01 0.982E+01 0.196E+02   -.337E+01 -.102E+02 -.188E+02   0.138E+01 0.409E+00 -.812E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.433E+00 -.491E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.259E+00 -.591E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.114E+02 -.172E+02   0.214E+01 0.256E+00 -.497E+00
   -.676E+01 0.766E+01 -.211E+02   0.934E+01 -.753E+01 0.186E+02   -.254E+01 -.124E+00 0.248E+01
   0.259E+01 0.230E+01 -.357E+02   -.883E+00 -.263E+01 0.343E+02   -.170E+01 0.334E+00 0.139E+01
   -.778E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.116E+00 0.260E+01
   -.860E+01 0.790E+01 -.281E+02   0.109E+02 -.798E+01 0.253E+02   -.224E+01 0.724E-01 0.278E+01
   -.770E+01 0.961E+01 -.257E+02   0.996E+01 -.945E+01 0.232E+02   -.222E+01 -.163E+00 0.253E+01
   -.120E+02 0.590E+01 -.287E+02   0.141E+02 -.582E+01 0.259E+02   -.206E+01 -.772E-01 0.282E+01
   -.892E+01 0.847E+01 -.250E+02   0.113E+02 -.837E+01 0.224E+02   -.234E+01 -.993E-01 0.260E+01
   -.850E+01 0.114E+02 -.247E+02   0.108E+02 -.112E+02 0.222E+02   -.230E+01 -.127E+00 0.248E+01
   0.111E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.246E+02   0.246E+01 -.146E+00 -.274E+01
   0.837E+01 -.994E+01 0.232E+02   -.107E+02 0.986E+01 -.207E+02   0.234E+01 0.796E-01 -.241E+01
   0.718E+01 -.665E+01 0.283E+02   -.977E+01 0.517E+01 -.243E+02   0.255E+01 0.147E+01 -.388E+01
   0.744E+01 -.861E+01 0.259E+02   -.975E+01 0.844E+01 -.238E+02   0.228E+01 0.170E+00 -.212E+01
   0.272E+01 -.168E+02 0.246E+02   -.494E+01 0.167E+02 -.220E+02   0.218E+01 0.113E+00 -.254E+01
   0.707E+01 -.105E+02 0.224E+02   -.945E+01 0.103E+02 -.197E+02   0.235E+01 0.178E+00 -.258E+01
   0.534E+01 -.655E+01 0.246E+02   -.756E+01 0.622E+01 -.221E+02   0.219E+01 0.320E+00 -.249E+01
   0.750E+01 -.948E+01 0.251E+02   -.977E+01 0.925E+01 -.226E+02   0.224E+01 0.223E+00 -.252E+01
   0.198E+01 -.196E+02 0.503E+01   -.520E+01 0.185E+02 -.429E+01   0.316E+01 0.105E+01 -.742E+00
   -.256E+00 -.878E+01 -.123E+02   -.314E+01 0.688E+01 0.149E+02   0.334E+01 0.187E+01 -.254E+01
   0.344E+01 -.152E+02 -.116E+02   -.647E+01 0.134E+02 0.133E+02   0.298E+01 0.184E+01 -.172E+01
   0.929E+00 -.177E+02 -.130E+02   -.430E+01 0.157E+02 0.150E+02   0.332E+01 0.206E+01 -.202E+01
   -.405E+00 -.178E+02 -.114E+02   -.285E+01 0.158E+02 0.133E+02   0.320E+01 0.196E+01 -.185E+01
   0.196E+01 -.155E+02 -.130E+02   -.504E+01 0.136E+02 0.151E+02   0.302E+01 0.186E+01 -.213E+01
   -.310E+00 -.156E+02 -.109E+02   -.305E+01 0.136E+02 0.128E+02   0.331E+01 0.189E+01 -.193E+01
   0.156E+01 -.165E+02 -.132E+02   -.471E+01 0.146E+02 0.151E+02   0.310E+01 0.185E+01 -.191E+01
   0.745E+00 0.152E+02 0.117E+02   0.244E+01 -.134E+02 -.137E+02   -.314E+01 -.182E+01 0.192E+01
   -.176E+01 0.141E+02 0.116E+02   0.494E+01 -.121E+02 -.135E+02   -.313E+01 -.198E+01 0.190E+01
   0.141E+02 0.255E+02 0.179E+02   -.154E+02 -.251E+02 -.217E+02   0.130E+01 -.487E+00 0.373E+01
   -.190E+01 0.167E+02 0.111E+02   0.514E+01 -.150E+02 -.132E+02   -.319E+01 -.171E+01 0.200E+01
   -.330E+01 0.155E+02 0.124E+02   0.661E+01 -.134E+02 -.144E+02   -.325E+01 -.202E+01 0.196E+01
   -.153E+01 0.138E+02 0.959E+01   0.478E+01 -.119E+02 -.115E+02   -.320E+01 -.191E+01 0.187E+01
   -.473E+01 0.189E+02 0.176E+02   0.796E+01 -.168E+02 -.195E+02   -.317E+01 -.212E+01 0.184E+01
   -.346E+00 0.185E+02 0.119E+02   0.347E+01 -.165E+02 -.138E+02   -.307E+01 -.196E+01 0.180E+01
   0.628E+02 0.693E+02 -.138E+02   -.763E+02 -.838E+02 0.198E+02   0.109E+02 0.117E+02 -.481E+01
   0.639E+02 0.676E+02 -.217E+02   -.765E+02 -.804E+02 0.283E+02   0.101E+02 0.104E+02 -.536E+01
   0.640E+02 0.656E+02 -.196E+02   -.769E+02 -.784E+02 0.260E+02   0.104E+02 0.104E+02 -.524E+01
   0.654E+02 0.614E+02 -.198E+02   -.780E+02 -.741E+02 0.262E+02   0.103E+02 0.103E+02 -.520E+01
   -.154E+02 0.110E+03 -.344E+02   0.280E+01 -.126E+03 0.407E+02   0.103E+02 0.131E+02 -.514E+01
   0.632E+02 0.698E+02 -.196E+02   -.757E+02 -.830E+02 0.264E+02   0.101E+02 0.107E+02 -.548E+01
   0.645E+02 0.608E+02 -.243E+02   -.773E+02 -.733E+02 0.310E+02   0.103E+02 0.101E+02 -.542E+01
   0.639E+02 0.630E+02 -.208E+02   -.766E+02 -.757E+02 0.277E+02   0.103E+02 0.103E+02 -.563E+01
   -.657E+02 -.669E+02 0.173E+02   0.786E+02 0.799E+02 -.237E+02   -.104E+02 -.105E+02 0.522E+01
   -.645E+02 -.717E+02 0.167E+02   0.776E+02 0.841E+02 -.235E+02   -.106E+02 -.100E+02 0.556E+01
   -.658E+02 -.659E+02 0.207E+02   0.788E+02 0.788E+02 -.266E+02   -.105E+02 -.105E+02 0.480E+01
   -.617E+02 -.525E+02 0.158E+02   0.748E+02 0.646E+02 -.226E+02   -.105E+02 -.982E+01 0.549E+01
   -.624E+02 -.603E+02 0.217E+02   0.750E+02 0.727E+02 -.285E+02   -.102E+02 -.101E+02 0.548E+01
   -.635E+02 -.681E+02 0.239E+02   0.762E+02 0.811E+02 -.310E+02   -.102E+02 -.106E+02 0.581E+01
   -.618E+02 -.637E+02 0.225E+02   0.730E+02 0.766E+02 -.291E+02   -.909E+01 -.104E+02 0.540E+01
   -.667E+02 -.634E+02 0.192E+02   0.793E+02 0.763E+02 -.257E+02   -.102E+02 -.105E+02 0.532E+01
   -.387E+02 -.492E+02 -.791E+02   0.476E+02 0.582E+02 0.950E+02   -.718E+01 -.730E+01 -.129E+02
   -.180E+02 -.493E+02 -.102E+03   0.236E+02 0.571E+02 0.120E+03   -.453E+01 -.636E+01 -.149E+02
   -.285E+02 -.461E+02 -.820E+02   0.358E+02 0.541E+02 0.979E+02   -.588E+01 -.646E+01 -.129E+02
   -.293E+02 -.512E+02 -.901E+02   0.362E+02 0.594E+02 0.107E+03   -.562E+01 -.664E+01 -.134E+02
   -.300E+02 -.468E+02 -.881E+02   0.371E+02 0.548E+02 0.104E+03   -.574E+01 -.646E+01 -.130E+02
   -.324E+02 -.473E+02 -.890E+02   0.399E+02 0.549E+02 0.105E+03   -.606E+01 -.613E+01 -.131E+02
   -.323E+02 -.493E+02 -.861E+02   0.393E+02 0.573E+02 0.102E+03   -.567E+01 -.649E+01 -.131E+02
   -.326E+02 -.443E+02 -.861E+02   0.402E+02 0.521E+02 0.102E+03   -.614E+01 -.630E+01 -.128E+02
   0.342E+02 0.475E+02 0.885E+02   -.414E+02 -.556E+02 -.105E+03   0.584E+01 0.656E+01 0.133E+02
   0.309E+02 0.432E+02 0.838E+02   -.381E+02 -.510E+02 -.998E+02   0.586E+01 0.629E+01 0.130E+02
   0.395E+02 0.572E+02 0.948E+02   -.461E+02 -.700E+02 -.108E+03   0.535E+01 0.104E+02 0.108E+02
   0.317E+02 0.475E+02 0.871E+02   -.392E+02 -.553E+02 -.103E+03   0.607E+01 0.630E+01 0.132E+02
   0.258E+02 0.423E+02 0.876E+02   -.331E+02 -.501E+02 -.103E+03   0.592E+01 0.629E+01 0.129E+02
   0.306E+02 0.422E+02 0.803E+02   -.380E+02 -.499E+02 -.960E+02   0.595E+01 0.626E+01 0.127E+02
   0.257E+02 0.491E+02 0.922E+02   -.330E+02 -.572E+02 -.108E+03   0.593E+01 0.651E+01 0.128E+02
   0.304E+02 0.472E+02 0.868E+02   -.375E+02 -.552E+02 -.103E+03   0.578E+01 0.645E+01 0.130E+02
   -.104E+03 -.282E+01 0.106E+02   0.121E+03 0.568E+01 -.129E+02   -.145E+02 -.232E+01 0.189E+01
   -.497E+02 0.158E+02 -.734E+02   0.656E+02 -.201E+02 0.708E+02   -.129E+02 0.348E+01 0.218E+01
   -.102E+03 -.370E+01 0.112E+02   0.119E+03 0.596E+01 -.139E+02   -.141E+02 -.184E+01 0.216E+01
   -.100E+03 -.215E+01 0.683E+01   0.117E+03 0.405E+01 -.916E+01   -.141E+02 -.154E+01 0.186E+01
   -.993E+02 -.106E+00 0.915E+01   0.117E+03 0.164E+01 -.115E+02   -.141E+02 -.124E+01 0.190E+01
   -.104E+03 -.426E+01 0.107E+02   0.121E+03 0.574E+01 -.134E+02   -.143E+02 -.121E+01 0.213E+01
   -.102E+03 -.435E+01 0.709E+01   0.120E+03 0.595E+01 -.930E+01   -.143E+02 -.131E+01 0.176E+01
   -.103E+03 -.762E+00 0.103E+02   0.120E+03 0.302E+01 -.129E+02   -.140E+02 -.184E+01 0.209E+01
   0.105E+03 -.164E+01 -.798E+01   -.123E+03 -.932E-01 0.107E+02   0.142E+02 0.141E+01 -.213E+01
   0.102E+03 0.163E+01 -.109E+02   -.120E+03 -.349E+01 0.133E+02   0.140E+02 0.151E+01 -.193E+01
   0.102E+03 0.493E+01 -.828E+01   -.120E+03 -.662E+01 0.113E+02   0.147E+02 0.138E+01 -.240E+01
   0.106E+03 0.633E+01 -.631E+01   -.123E+03 -.921E+01 0.779E+01   0.137E+02 0.234E+01 -.118E+01
   0.948E+02 -.943E+01 -.147E+02   -.113E+03 0.643E+01 0.169E+02   0.145E+02 0.245E+01 -.176E+01
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 -----------------------------------------------------------------------------------------------
   -.101E+01 -.340E+01 0.440E+01   -.263E-12 0.217E-12 -.113E-11   0.147E+01 0.224E+01 -.381E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60494      2.75446      4.92455        -0.003269      0.002680     -0.005283
      1.61410     -1.00578     11.89436        -0.000401      0.000147      0.000513
      2.00495     10.04827      4.97945        -0.006907      0.005486     -0.000389
     -0.17604      6.50433     11.86884        -0.002055     -0.000324     -0.000258
     10.92129      2.64358      4.97679         0.000894     -0.001571      0.000440
      8.94774     -1.00233     11.84798        -0.001612      0.000186     -0.000152
      9.01123     10.07879      5.01613         0.004098      0.003210     -0.001325
      7.11831      6.52595     11.80319         0.000279     -0.002475      0.002216
     -0.09430      1.27390      1.87410         0.004382     -0.002137      0.002265
     -2.07793     -2.46082      8.83390         0.005263      0.000605     -0.001449
     -1.85958      8.62325      1.83605         0.002635      0.004830      0.003654
     -3.84822      5.08496      8.78813         0.002951      0.001463      0.000235
      7.30250      1.24788      1.89236        -0.000487     -0.003491      0.001274
      5.32759     -2.48006      8.88556        -0.000330     -0.002757     -0.000969
      5.47634      8.72963      1.87922         0.000524     -0.000007      0.001603
      3.47539      5.08350      8.79511         0.000103      0.000157     -0.000230
      1.87441     -5.24857     12.33854         0.002566     -0.001980      0.000176
      2.03226      5.94805      5.46601        -0.000623      0.001421     -0.000091
      0.05388      2.30165     12.34091         0.000018     -0.000046     -0.000827
     11.16730     -1.59402      5.45742        -0.000527     -0.000089      0.001573
      9.18072     -5.23491     12.34198         0.000577     -0.000446      0.000794
      9.35999      5.93258      5.46007         0.000057     -0.000859     -0.000032
      7.37665      2.28593     12.34070        -0.000666     -0.001341     -0.000420
     -0.29444      5.43594      1.40826        -0.001595      0.000663     -0.000317
     -2.27699      1.81431      8.30070         0.001239      0.000978     -0.000290
     -2.11631     13.01656      1.36070        -0.001573      0.001539     -0.005064
     -4.09340      9.29847      8.31215         0.000180     -0.002031     -0.000798
      7.02177      5.43766      1.42489        -0.000351     -0.001431     -0.000195
      5.04464      1.78298      8.30060        -0.000182     -0.000095     -0.000481
      5.22338     12.95576      1.41665        -0.001723     -0.000580     -0.000290
      3.23953      9.32069      8.29424         0.001404     -0.000592     -0.000406
      3.83210      5.41007      1.16456        -0.000495      0.000284      0.000112
      1.84780      1.77355      8.05132        -0.000315      0.001398     -0.000659
      2.02212     12.90063      1.17807        -0.001056     -0.002140     -0.001016
      0.03662      9.30499      8.02332         0.000463      0.000988      0.000967
     11.15893      5.38623      1.17435         0.000018     -0.002428     -0.000314
      9.18701      1.74369      8.06545        -0.003236     -0.000862     -0.003594
      9.34100     12.91227      1.16821        -0.001911      0.000576     -0.001239
      7.36630      9.24548      8.07588        -0.001347     -0.002530     -0.006822
     -0.32109     -1.49565      5.75379        -0.000066      0.002588     -0.002393
     -2.27228     -5.17000     12.56221        -0.001329     -0.001067      0.001428
     -2.09571      5.98042      5.70449         0.002235      0.002448     -0.001712
     -4.07800      2.33408     12.58030        -0.006647     -0.002048      0.000656
      7.13148     -1.53950      5.71763         0.002758     -0.001164      0.001301
      5.05739     -5.18148     12.58354         0.001900     -0.000718     -0.000080
      5.22948      5.98247      5.71625         0.000708     -0.002228      0.001405
      3.24520      2.34348     12.58581        -0.000388     -0.001778     -0.001623
      3.78832      2.45141      1.03498         0.003515     -0.000833      0.001178
      1.71162     -1.22696      8.04171        -0.000947      0.000560      0.001964
      1.96563      9.92903      1.07317        -0.001344     -0.000918     -0.001182
     -0.02161      6.30303      7.94957        -0.003757      0.001368      0.003952
     11.10646      2.40625      1.07946         0.001663      0.000643     -0.000608
      9.16623     -1.23918      7.97844         0.003890     -0.001077      0.002806
      9.30578      9.92702      1.07657        -0.001370      0.000484     -0.002629
      7.31724      6.26834      7.95601        -0.000363     -0.001416      0.001356
     -0.23203      1.47395      5.80849         0.003276      0.003647     -0.005250
     -2.21822     -2.19307     12.67085        -0.002724      0.004890      0.004785
     -2.05971      8.95613      5.81737         0.000618      0.001105     -0.000236
     -4.01762      5.31259     12.67277        -0.000948     -0.001013     -0.003198
      7.08960      1.44098      5.81668         0.001502     -0.001012      0.002171
      5.09821     -2.20224     12.69113         0.003201      0.000847      0.002816
      5.30017      8.96275      5.81159        -0.007012     -0.002756      0.008936
      3.29044      5.32353     12.67565        -0.002397      0.000516     -0.000455
      3.62167     -0.15406      2.65552        -0.003127     -0.000634     -0.001928
      1.63480     -3.85013      9.63581        -0.000733     -0.000403      0.001518
      1.82807      7.31698      2.73529        -0.001225     -0.000462     -0.000313
     -0.14803      3.69874      9.61874         0.001410      0.002507     -0.000615
     10.95295     -0.20670      2.74366        -0.000405     -0.000550     -0.000638
      8.97533     -3.85457      9.63150        -0.004743      0.001481      0.000574
      9.16270      7.31222      2.73913        -0.001659      0.000910     -0.000954
      7.18090      3.65688      9.62321        -0.000502     -0.001241      0.001479
     -0.09169      4.07148      4.13315        -0.004752     -0.001237     -0.000630
     -2.07283      0.42372     11.01399         0.001240      0.001360     -0.000690
     -2.06564     11.53235      4.09779         0.001679      0.004383     -0.000464
     -3.87134      7.92565     11.02062         0.000662     -0.000652      0.000141
      7.22319      4.05681      4.14880         0.001074     -0.002857      0.000254
      5.23834      0.41344     11.02391        -0.001385      0.000127      0.000509
      5.48166     11.56147      4.12170         0.000002     -0.000501      0.002242
      3.45043      7.93532     11.01089         0.002704     -0.001341     -0.001299
     -1.82309     -1.98399      5.84267         0.000241      0.001077     -0.000245
     -3.79683     -5.61578     12.70912         0.005569      0.000361      0.001358
     -3.62204      5.54353      5.83466        -0.001390      0.000188     -0.000974
     -5.60516      1.89341     12.71647         0.000464     -0.000945     -0.002295
      5.61098     -2.03621      5.87070         0.001759      0.003298      0.003631
      3.53700     -5.64200     12.72546         0.002346     -0.001561     -0.001623
      3.69851      5.55246      5.85006         0.000025     -0.000059     -0.001013
      1.71824      1.90637     12.73561        -0.000922     -0.001322     -0.000499
      5.35966      5.84988      1.03568        -0.000158      0.000277     -0.000428
      3.38118      2.18260      7.91328         0.000183      0.000853     -0.001014
      3.54769     13.34168      1.06082        -0.000802     -0.001826     -0.001094
      1.57326      9.71428      7.88891        -0.000938     -0.000868      0.002160
     12.68684      5.82752      1.03057        -0.000097      0.001179     -0.001026
     10.70695      2.20009      7.90845         0.000899      0.002272      0.001582
     10.86616     13.36337      1.02174        -0.002672      0.000825     -0.003074
      8.89127      9.68938      7.93677        -0.000741     -0.000785      0.001923
      3.93199      1.38998      2.25408         0.000227     -0.000803     -0.000499
      1.81805     -2.25260      9.28202        -0.006592      0.000802      0.004050
      2.09308      8.88322      2.31019        -0.000247     -0.000755     -0.001837
      0.10230      5.27360      9.20226        -0.001687      0.000385      0.001548
     11.22005      1.35935      2.31746         0.000592      0.000081     -0.000746
      9.27377     -2.29147      9.21028         0.003169     -0.001649      0.003057
      9.42193      8.88117      2.31557        -0.001860     -0.000549      0.001241
      7.45056      5.21899      9.18763         0.001061     -0.000449      0.000598
     -0.35407      2.50539      4.56218        -0.000371      0.003055      0.001059
     -2.33928     -1.14349     11.43760         0.000640     -0.000934     -0.000543
     -2.23262     10.00315      4.55747         0.003067      0.004259      0.001665
     -4.14283      6.36106     11.44307         0.000657      0.001133     -0.001334
      6.96042      2.49041      4.58321         0.001954     -0.001938     -0.000131
      4.97295     -1.15130     11.45792        -0.002249      0.000120      0.001128
      5.18837     10.00382      4.56542         0.002347     -0.001448     -0.001950
      3.17964      6.36990     11.43706        -0.001115     -0.000105     -0.000527
      5.05366      2.38249      0.08941         0.003259     -0.001151     -0.000120
      2.98045     -1.42367      7.08425         0.001922     -0.003347      0.006278
      3.22410      9.87459      0.10982        -0.000748      0.001328     -0.001581
      1.24037      6.22604      6.99066         0.001126      0.001567     -0.000394
     12.36974      2.32253      0.12150        -0.000053      0.000487      0.000549
     10.40938     -1.33057      6.99992         0.004355     -0.001111      0.001566
     10.57309      9.84673      0.12383        -0.001989     -0.001794      0.001069
      8.57200      6.20927      6.98750        -0.000820     -0.001833     -0.000827
     -1.48814      1.54939      6.77084        -0.004863      0.001731      0.001257
     -3.47530     -2.12441     13.63671         0.002942     -0.001153     -0.006159
     -3.31302      9.03447      6.77513        -0.001852      0.002067      0.000758
     -5.28556      5.38472     13.62609        -0.001782     -0.001042     -0.003663
      5.81333      1.47298      6.76344         0.000647     -0.001675      0.000090
      3.84071     -2.13688     13.65483        -0.002274     -0.002314      0.001050
      4.03096      9.05658      6.76167         0.005299     -0.000104     -0.003622
      2.02722      5.40529     13.63348        -0.001277     -0.001018      0.000016
      4.83626     -1.09231      2.12829        -0.001633      0.000451     -0.001381
      2.88573     -4.65691      8.96096        -0.002067      0.003634     -0.000743
      3.05968      6.45418      2.11207        -0.001150     -0.000873     -0.000632
      1.08801      2.84509      8.97875         0.001367      0.001880      0.000137
     12.18353     -1.07859      2.12477        -0.001496     -0.000264      0.001984
     10.19704     -4.74297      9.02013         0.001183     -0.004840      0.003496
     10.39916      6.44597      2.12021        -0.000448      0.000257      0.000567
      8.41736      2.78191      9.02207         0.001044     -0.002541      0.002868
     -1.32305      4.94297      4.74952        -0.000002      0.002821     -0.001850
     -3.30801      1.28499     11.63723         0.000826     -0.000812     -0.002608
      0.49836     -2.55070      4.82653        -0.001516      0.002981     -0.002991
     -5.10138      8.80801     11.62742         0.000216      0.001672     -0.001250
      5.98916      4.92427      4.77054        -0.000100     -0.003198      0.000961
      4.00915      1.28931     11.63937        -0.000097      0.000969     -0.000783
      4.28189     12.46172      4.75574         0.001207     -0.002170      0.000854
      2.22867      8.81341     11.63338         0.002462      0.002198     -0.000892
      3.64539     -0.16163      4.26918        -0.008248     -0.005604     -0.002536
      1.75203     -3.92298     11.22368         0.001454     -0.000540      0.001595
      1.91879      7.27543      4.33530        -0.000575      0.001017      0.000236
     -0.05432      3.63436     11.21570         0.000995      0.001407      0.000404
     11.03267     -0.25979      4.34268        -0.002035     -0.000445      0.000262
      9.04269     -3.89767     11.22923        -0.001544     -0.001294      0.003082
      9.24399      7.26608      4.33841        -0.000827     -0.000780      0.000573
      7.24769      3.62024     11.22245        -0.002299     -0.000808      0.000805
     -0.17158      4.10903      2.53447         0.000106      0.000401     -0.002060
     -2.15319      0.47769      9.41616         0.002524      0.000126     -0.001362
     -1.96479     11.69692      2.53622         0.004521      0.006719      0.000265
     -3.95015      7.96416      9.42212         0.001726     -0.001478     -0.002543
      7.13359      4.10511      2.55030        -0.000610     -0.001588      0.000010
      5.15359      0.45039      9.42372        -0.000390     -0.000484      0.000061
      5.37710     11.61134      2.52633         0.001299     -0.001503      0.002641
      3.36056      7.98804      9.41211         0.002886     -0.001872      0.000231
      3.67076      3.90391      1.75369         0.001126      0.000176      0.000136
      1.66839      0.26914      8.65520         0.000344      0.000413     -0.000311
      1.84393     11.39777      1.77223        -0.000987     -0.002043      0.000127
     -0.15405      7.79528      8.59255        -0.002125      0.001646      0.002077
     11.00255      3.87942      1.76450         0.000018      0.001562      0.001338
      9.05767      0.23346      8.65702         0.005086     -0.000915      0.001720
      9.20871     11.40337      1.76002        -0.000860      0.000224     -0.001121
      7.20293      7.73589      8.65344        -0.000715     -0.000682     -0.000566
     -0.12983     -0.01149      5.14010        -0.001502      0.002417      0.001599
     -2.11407     -3.66161     11.97225        -0.000217     -0.000271     -0.001483
     -1.92527      7.49752      5.12741        -0.001321      0.002373     -0.002065
     -3.90779      3.84081     11.99327        -0.000846     -0.000839     -0.002670
      7.21860     -0.03167      5.12537         0.003995     -0.000887      0.001914
      5.20569     -3.67173     11.99587         0.001442     -0.000680      0.000336
      5.39977      7.49000      5.13082         0.003582     -0.002943      0.001588
      3.40190      3.85013     11.99411        -0.000389      0.000646      0.001574
      1.31342      4.54036      4.72704         0.000703      0.003589      0.000445
     -0.66971      0.89197     11.61148         0.000805      0.000940     -0.000831
     -0.49862     11.95651      4.63159        -0.003019      0.004717      0.008568
     -2.46454      8.37970     11.62126         0.000201     -0.000541     -0.000955
      8.63090      4.52411      4.73454         0.001666     -0.001000     -0.001288
      6.64716      0.87951     11.61007        -0.001106     -0.001591     -0.000293
      6.89057     12.01372      4.71538        -0.000059     -0.000123      0.002162
      4.86094      8.39466     11.59976         0.002330     -0.001722     -0.000459
      2.21054     -0.61647      2.08388        -0.000767      0.004947     -0.010733
      0.23887     -4.33328      9.03779        -0.001202     -0.002321      0.001454
      0.42080      6.84755      2.14772         0.000503     -0.000498     -0.000280
     -1.55314      3.22419      9.03104         0.001032      0.000839     -0.000238
      9.54659     -0.67283      2.15180        -0.000750     -0.001219      0.000706
      7.56695     -4.30473      9.02617         0.002398      0.001635      0.002355
      7.75673      6.84356      2.15068         0.000217     -0.000961     -0.001089
      5.78107      3.18878      9.01686         0.000161     -0.000348     -0.001198
      1.17287      1.77513      6.56944        -0.001611      0.000180     -0.000784
     -0.81865     -1.88264     13.44220        -0.001036     -0.000310      0.000439
     -0.65808      9.35960      6.53780         0.000620     -0.000837     -0.000060
     -2.62734      5.62712     13.45733        -0.001423     -0.002293     -0.001315
      8.47824      1.75733      6.59723         0.001306      0.000207      0.003175
      6.49995     -1.89535     13.45717        -0.004073     -0.000071     -0.001771
      6.69147      9.27219      6.59043         0.001305      0.001647      0.002162
      4.68564      5.63089     13.45246        -0.002316      0.001006     -0.000773
      2.38716      2.12924      0.28053         0.002026      0.001883     -0.003792
      0.33414     -1.52474      7.23934         0.002162      0.002430     -0.001451
      0.56595      9.61384      0.30688        -0.000699      0.000779     -0.001659
     -1.41508      5.96172      7.18245         0.000925      0.001260     -0.001650
      9.70934      2.10416      0.30493         0.000903      0.000139     -0.000653
      7.77353     -1.54849      7.20339         0.003219     -0.002899      0.001080
      7.90831      9.62613      0.30302        -0.001646      0.000101      0.000274
      5.91409      5.95765      7.19365        -0.000584     -0.003027      0.001035
      3.92894     -1.41154      5.54184         0.001944      0.004655      0.005922
 -----------------------------------------------------------------------------------
    total drift:                               -0.029612     -0.001667      0.013264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10086462 eV

  energy  without entropy=    -2090.10086462  energy(sigma->0) =    -2090.10086462

 d Force = 0.4327883E-04[ 0.104E-04, 0.762E-04]  d Energy = 0.4466855E-04-0.139E-05
 d Force =-0.2578829E-01[-0.259E-01,-0.257E-01]  d Ewald  =-0.2578857E-01 0.285E-06


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


    POTLOK:  cpu time      2.8846: real time      2.8962


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.134E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7263
 eigenvalue spectrum of G is  0.1913  7.2613


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


    WAVPRE:  cpu time      0.0202: real time      0.0880
    FEWALD:  cpu time      0.0124: real time      0.0124

 real space projection operators:
  total allocation   :      20741.02 KBytes
  max/ min on nodes  :       1241.05        469.12

    ORTHCH:  cpu time      0.5957: real time      0.5985
    POTLOK:  cpu time      2.8794: real time      2.8909
    EDDIAG:  cpu time    288.4527: real time    289.8999
    CHARGE:  cpu time      0.1781: real time      0.1789
 writing wavefunctions
     LOOP+:  cpu time   4705.4729: real time   4743.9977


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




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


    POTLOK:  cpu time      4.4799: real time      4.5002
    SETDIJ:  cpu time      2.9034: real time      2.9161
    TRIAL :  cpu time    292.8490: real time    294.3029
    CORREC:  cpu time    293.7344: real time    295.2113
    CHARGE:  cpu time      0.1752: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    594.1554: real time    597.1202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7162886E-03  (-0.6123545E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158397 magnetization       3.7736997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.34104156
  -Hartree energ DENC   =    -27069.68551438
  -exchange      EXHF   =      4802.80637475
  -V(xc)+E(xc)   XCENC  =      1968.66363599
  PAW double counting   =    318993.31351332  -318115.72026344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91457146
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10014767 eV

  energy without entropy =    -2090.10014767  energy(sigma->0) =    -2090.10014767
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2023: real time      0.2036
    SETDIJ:  cpu time      2.6936: real time      2.7042
    TRIAL :  cpu time    291.5041: real time    292.9873
    CORREC:  cpu time    333.8608: real time    335.5077
    CHARGE:  cpu time      1.4311: real time      1.4382
    --------------------------------------------
      LOOP:  cpu time    629.6930: real time    632.8545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6123527E-03  (-0.1242976E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159047 magnetization       3.7737032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.34104156
  -Hartree energ DENC   =    -27069.67939070
  -exchange      EXHF   =      4802.80598448
  -V(xc)+E(xc)   XCENC  =      1968.66349796
  PAW double counting   =    318993.52547613  -318115.93217606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92082937
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10076002 eV

  energy without entropy =    -2090.10076002  energy(sigma->0) =    -2090.10076002
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2020: real time      0.2030
    SETDIJ:  cpu time      2.6748: real time      2.6854
    TRIAL :  cpu time    290.7196: real time    292.1577
    CORREC:  cpu time    292.5084: real time    293.9911
    CHARGE:  cpu time      0.1765: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    586.3566: real time    589.2927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242980E-03  (-0.2231170E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159191 magnetization       3.7737054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.34104156
  -Hartree energ DENC   =    -27069.68571977
  -exchange      EXHF   =      4802.80654175
  -V(xc)+E(xc)   XCENC  =      1968.66374299
  PAW double counting   =    318993.69568026  -318116.10236419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91544290
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10088432 eV

  energy without entropy =    -2090.10088432  energy(sigma->0) =    -2090.10088432
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2029: real time      0.2040
    SETDIJ:  cpu time      2.6763: real time      2.6869
    TRIAL :  cpu time    291.5244: real time    292.9518
    CORREC:  cpu time    317.9879: real time    319.6570
    CHARGE:  cpu time      1.3856: real time      1.3921
    --------------------------------------------
      LOOP:  cpu time    613.7782: real time    616.9053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2230619E-04  (-0.5345002E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159125 magnetization       3.7737056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.34104156
  -Hartree energ DENC   =    -27069.68405778
  -exchange      EXHF   =      4802.80641274
  -V(xc)+E(xc)   XCENC  =      1968.66366265
  PAW double counting   =    318993.41057597  -318115.81730191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91687585
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10090663 eV

  energy without entropy =    -2090.10090663  energy(sigma->0) =    -2090.10090663
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4286: real time      0.4307
    SETDIJ:  cpu time      2.6826: real time      2.6932
    TRIAL :  cpu time    291.8162: real time    293.2536
    CORREC:  cpu time    292.5613: real time    294.0596
    CHARGE:  cpu time      0.1759: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    587.7153: real time    590.6679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5345856E-05  (-0.1492618E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159138 magnetization       3.7737056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.34104156
  -Hartree energ DENC   =    -27069.68574130
  -exchange      EXHF   =      4802.80661754
  -V(xc)+E(xc)   XCENC  =      1968.66373775
  PAW double counting   =    318993.26226321  -318115.66891024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91555647
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10091197 eV

  energy without entropy =    -2090.10091197  energy(sigma->0) =    -2090.10091197
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.3490: real time      4.6422
    SETDIJ:  cpu time      2.9443: real time      2.9587
    TRIAL :  cpu time    372.9721: real time    382.0624
    CORREC:  cpu time    354.0923: real time    364.8156
    CHARGE:  cpu time      1.2810: real time      1.2872
    --------------------------------------------
      LOOP:  cpu time    735.6397: real time    755.7822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1492771E-05  (-0.5051137E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159174 magnetization       3.7737056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.34104156
  -Hartree energ DENC   =    -27069.68514520
  -exchange      EXHF   =      4802.80659389
  -V(xc)+E(xc)   XCENC  =      1968.66371755
  PAW double counting   =    318993.31283700  -318115.71949532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91609892
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10091347 eV

  energy without entropy =    -2090.10091347  energy(sigma->0) =    -2090.10091347
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1844: real time      0.1853
    SETDIJ:  cpu time      2.6805: real time      2.6918
    TRIAL :  cpu time    378.1375: real time    379.9973
    CORREC:  cpu time    309.2268: real time    310.7577
    EDDIAG:  cpu time    285.1330: real time    286.5377
    CHARGE:  cpu time      0.1767: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time    975.5917: real time    980.4027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5053516E-06  (-0.2003473E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159180 magnetization       3.7737061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.34104156
  -Hartree energ DENC   =    -27069.68496150
  -exchange      EXHF   =      4802.80665655
  -V(xc)+E(xc)   XCENC  =      1968.66371015
  PAW double counting   =    318993.41233014  -318115.81902678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91623739
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10091397 eV

  energy without entropy =    -2090.10091397  energy(sigma->0) =    -2090.10091397
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9209


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2430       2  -5.0954       3  -5.3182       4  -5.1160       5  -5.1444
       6  -5.1412       7  -5.1878       8  -5.1634       9  -5.1567      10  -5.1608
      11  -5.2943      12  -5.1097      13  -5.1637      14  -5.2348      15  -5.1363
      16  -5.1512      17 -70.6563      18 -70.7735      19 -70.7213      20 -70.7574
      21 -70.7357      22 -70.7338      23 -70.7193      24 -70.7603      25 -70.7096
      26 -71.0882      27 -70.7653      28 -70.7312      29 -70.7543      30 -70.7688
      31 -70.8284      32 -81.9796      33 -82.0584      34 -82.0764      35 -82.1277
      36 -81.9957      37 -81.9851      38 -82.0223      39 -82.0219      40 -82.2827
      41 -81.9876      42 -82.0349      43 -81.9709      44 -82.1373      45 -81.9731
      46 -82.0094      47 -81.9623      48 -81.9683      49 -82.2402      50 -81.9919
      51 -82.0077      52 -81.9790      53 -81.9880      54 -81.9796      55 -81.9737
      56 -82.0230      57 -81.9731      58 -82.3064      59 -82.0147      60 -82.0525
      61 -81.9607      62 -82.0590      63 -81.9630      64 -81.9358      65 -81.6684
      66 -81.6695      67 -81.6421      68 -81.6414      69 -81.6726      70 -81.6406
      71 -81.6171      72 -81.6639      73 -81.5918      74 -82.9187      75 -81.6327
      76 -81.6566      77 -81.6235      78 -81.7081      79 -81.6315      80 -63.5420
      81 -63.4126      82 -63.4285      83 -63.4079      84 -63.9783      85 -63.4056
      86 -63.4465      87 -63.3810      88 -63.4134      89 -63.4486      90 -63.4563
      91 -63.5076      92 -63.4396      93 -63.3911      94 -63.5512      95 -63.4516
      96 -64.3969      97 -64.3646      98 -64.2680      99 -64.2391     100 -64.2411
     101 -64.2798     102 -64.2416     103 -64.2290     104 -64.2705     105 -64.2122
     106 -65.0614     107 -64.2460     108 -64.2731     109 -64.2297     110 -64.3421
     111 -64.2285     112 -63.3191     113 -64.0997     114 -63.3161     115 -63.3392
     116 -63.3333     117 -63.3592     118 -63.3204     119 -63.3207     120 -63.3312
     121 -63.3276     122 -63.4932     123 -63.4544     124 -63.4070     125 -63.2975
     126 -63.4277     127 -63.3131     128 -64.3528     129 -64.2144     130 -64.1444
     131 -64.1571     132 -64.1381     133 -64.1661     134 -64.1411     135 -64.1089
     136 -64.1582     137 -64.0934     138 -64.9543     139 -64.1299     140 -64.1530
     141 -64.1039     142 -64.2704     143 -64.1148     144 -63.9385     145 -63.0836
     146 -63.1612     147 -63.0819     148 -63.1202     149 -63.1007     150 -63.1121
     151 -63.0761     152 -63.1274     153 -63.0571     154 -64.2477     155 -63.0990
     156 -63.1052     157 -63.0987     158 -63.1589     159 -63.1154     160 -64.1506
     161 -64.3214     162 -64.1894     163 -64.1854     164 -64.1283     165 -64.1499
     166 -64.1527     167 -64.1495     168 -64.2903     169 -64.1240     170 -64.2955
     171 -64.1390     172 -64.2606     173 -64.1270     174 -64.1737     175 -64.1031
     176 -63.1317     177 -63.0512     178 -66.8788     179 -63.0980     180 -63.0995
     181 -63.0705     182 -63.1682     183 -63.0902     184 -63.4038     185 -63.1394
     186 -63.1365     187 -63.0706     188 -63.0926     189 -63.1558     190 -63.0826
     191 -63.0992     192 -64.2638     193 -64.2139     194 -64.4388     195 -64.2695
     196 -64.2483     197 -64.1974     198 -64.2985     199 -64.2164     200 -64.2257
     201 -64.4892     202 -64.2185     203 -64.2227     204 -64.2130     205 -64.3037
     206 -64.2006     207 -64.2167     208 -42.8179



 E-fermi :  -1.5035     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8981231759

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6807      1.00000
      2     -23.8252      1.00000
      3     -23.7278      1.00000
      4     -23.7117      1.00000
      5     -23.7047      1.00000
      6     -23.6432      1.00000
      7     -23.5779      1.00000
      8     -23.5479      1.00000
      9     -23.5044      1.00000
     10     -23.4551      1.00000
     11     -23.3448      1.00000
     12     -23.3297      1.00000
     13     -23.2991      1.00000
     14     -23.2527      1.00000
     15     -23.2289      1.00000
     16     -23.2247      1.00000
     17     -23.1835      1.00000
     18     -23.1720      1.00000
     19     -23.0700      1.00000
     20     -23.0253      1.00000
     21     -23.0095      1.00000
     22     -22.9986      1.00000
     23     -22.9759      1.00000
     24     -22.9531      1.00000
     25     -22.9479      1.00000
     26     -22.9394      1.00000
     27     -22.9246      1.00000
     28     -22.9035      1.00000
     29     -22.8842      1.00000
     30     -22.6902      1.00000
     31     -22.5910      1.00000
     32     -22.5817      1.00000
     33     -22.5602      1.00000
     34     -22.4910      1.00000
     35     -22.4522      1.00000
     36     -22.3789      1.00000
     37     -22.3739      1.00000
     38     -22.3424      1.00000
     39     -22.3186      1.00000
     40     -22.2968      1.00000
     41     -22.2954      1.00000
     42     -22.2838      1.00000
     43     -22.2728      1.00000
     44     -22.2477      1.00000
     45     -22.2171      1.00000
     46     -22.1150      1.00000
     47     -22.0734      1.00000
     48     -21.9506      1.00000
     49     -21.8986      1.00000
     50     -21.8840      1.00000
     51     -21.8688      1.00000
     52     -21.8563      1.00000
     53     -21.8490      1.00000
     54     -21.8210      1.00000
     55     -21.8136      1.00000
     56     -21.8073      1.00000
     57     -21.7885      1.00000
     58     -21.7860      1.00000
     59     -21.7825      1.00000
     60     -21.7749      1.00000
     61     -21.7720      1.00000
     62     -21.7707      1.00000
     63     -21.7657      1.00000
     64     -21.7647      1.00000
     65     -21.7514      1.00000
     66     -21.7497      1.00000
     67     -21.7402      1.00000
     68     -21.6741      1.00000
     69     -21.6453      1.00000
     70     -21.6144      1.00000
     71     -21.4967      1.00000
     72     -21.4834      1.00000
     73     -21.4734      1.00000
     74     -21.4333      1.00000
     75     -21.4190      1.00000
     76     -21.3944      1.00000
     77     -21.3818      1.00000
     78     -21.3683      1.00000
     79     -21.3418      1.00000
     80     -21.3376      1.00000
     81     -21.3247      1.00000
     82     -21.3155      1.00000
     83     -21.3033      1.00000
     84     -21.2870      1.00000
     85     -21.2129      1.00000
     86     -21.1766      1.00000
     87     -21.1134      1.00000
     88     -21.1008      1.00000
     89     -21.0912      1.00000
     90     -21.0835      1.00000
     91     -21.0665      1.00000
     92     -21.0573      1.00000
     93     -21.0430      1.00000
     94     -21.0207      1.00000
     95     -21.0174      1.00000
     96     -21.0045      1.00000
     97     -21.0010      1.00000
     98     -20.9811      1.00000
     99     -20.9723      1.00000
    100     -20.9602      1.00000
    101     -20.9542      1.00000
    102     -20.9461      1.00000
    103     -20.9390      1.00000
    104     -20.9309      1.00000
    105     -20.9230      1.00000
    106     -20.9160      1.00000
    107     -20.9115      1.00000
    108     -20.8960      1.00000
    109     -20.8935      1.00000
    110     -20.8916      1.00000
    111     -20.8868      1.00000
    112     -20.8805      1.00000
    113     -20.8501      1.00000
    114     -20.8424      1.00000
    115     -20.7468      1.00000
    116     -20.7366      1.00000
    117     -20.7306      1.00000
    118     -20.7170      1.00000
    119     -20.6931      1.00000
    120     -20.6857      1.00000
    121     -20.6628      1.00000
    122     -20.5668      1.00000
    123     -20.5596      1.00000
    124     -20.5474      1.00000
    125     -20.5387      1.00000
    126     -20.5240      1.00000
    127     -20.5088      1.00000
    128     -20.4875      1.00000
    129     -13.6148      1.00000
    130     -13.5786      1.00000
    131     -13.5677      1.00000
    132     -13.5501      1.00000
    133     -13.5485      1.00000
    134     -13.5187      1.00000
    135     -13.5180      1.00000
    136     -13.5089      1.00000
    137     -13.4934      1.00000
    138     -13.4923      1.00000
    139     -13.4885      1.00000
    140     -13.4621      1.00000
    141     -13.4533      1.00000
    142     -13.4502      1.00000
    143     -13.4484      1.00000
    144     -13.4444      1.00000
    145     -13.4425      1.00000
    146     -13.4377      1.00000
    147     -13.4299      1.00000
    148     -13.4244      1.00000
    149     -13.4218      1.00000
    150     -13.4207      1.00000
    151     -13.4199      1.00000
    152     -13.4188      1.00000
    153     -13.4156      1.00000
    154     -13.4097      1.00000
    155     -13.4031      1.00000
    156     -13.4000      1.00000
    157     -13.3974      1.00000
    158     -13.3963      1.00000
    159     -13.3959      1.00000
    160     -13.3918      1.00000
    161     -13.3879      1.00000
    162     -13.3769      1.00000
    163     -13.3758      1.00000
    164     -13.3739      1.00000
    165     -13.3676      1.00000
    166     -13.3668      1.00000
    167     -13.3657      1.00000
    168     -13.3635      1.00000
    169     -13.3570      1.00000
    170     -13.3564      1.00000
    171     -13.3513      1.00000
    172     -13.3461      1.00000
    173     -13.3437      1.00000
    174     -13.3244      1.00000
    175     -13.3164      1.00000
    176     -13.3058      1.00000
    177     -11.7202      1.00000
    178     -11.4837      1.00000
    179     -11.4115      1.00000
    180     -11.3090      1.00000
    181     -11.1031      1.00000
    182     -11.0402      1.00000
    183     -10.9010      1.00000
    184     -10.8970      1.00000
    185     -10.7986      1.00000
    186     -10.7667      1.00000
    187     -10.7361      1.00000
    188     -10.6843      1.00000
    189     -10.6300      1.00000
    190     -10.6154      1.00000
    191     -10.5795      1.00000
    192     -10.4904      1.00000
    193     -10.3166      1.00000
    194     -10.1918      1.00000
    195     -10.1361      1.00000
    196     -10.1036      1.00000
    197     -10.0744      1.00000
    198     -10.0293      1.00000
    199     -10.0054      1.00000
    200      -9.9705      1.00000
    201      -9.8906      1.00000
    202      -9.8454      1.00000
    203      -9.8048      1.00000
    204      -9.7781      1.00000
    205      -9.7218      1.00000
    206      -9.5879      1.00000
    207      -9.4909      1.00000
    208      -9.3269      1.00000
    209      -9.2417      1.00000
    210      -9.1913      1.00000
    211      -9.0498      1.00000
    212      -8.9752      1.00000
    213      -8.9158      1.00000
    214      -8.8803      1.00000
    215      -8.8501      1.00000
    216      -8.8374      1.00000
    217      -8.8267      1.00000
    218      -8.7926      1.00000
    219      -8.7706      1.00000
    220      -8.7577      1.00000
    221      -8.6457      1.00000
    222      -8.5742      1.00000
    223      -8.5219      1.00000
    224      -8.4175      1.00000
    225      -8.3723      1.00000
    226      -8.2366      1.00000
    227      -8.2221      1.00000
    228      -8.1805      1.00000
    229      -8.1179      1.00000
    230      -8.0648      1.00000
    231      -8.0237      1.00000
    232      -7.9813      1.00000
    233      -7.9734      1.00000
    234      -7.9366      1.00000
    235      -7.9174      1.00000
    236      -7.9133      1.00000
    237      -7.9056      1.00000
    238      -7.8725      1.00000
    239      -7.8624      1.00000
    240      -7.8318      1.00000
    241      -7.8219      1.00000
    242      -7.8112      1.00000
    243      -7.7945      1.00000
    244      -7.7627      1.00000
    245      -7.7398      1.00000
    246      -7.7177      1.00000
    247      -7.6899      1.00000
    248      -7.6733      1.00000
    249      -7.6593      1.00000
    250      -7.6377      1.00000
    251      -7.5823      1.00000
    252      -7.5318      1.00000
    253      -7.5183      1.00000
    254      -7.5064      1.00000
    255      -7.4785      1.00000
    256      -7.4505      1.00000
    257      -7.4433      1.00000
    258      -7.3975      1.00000
    259      -7.3635      1.00000
    260      -7.3260      1.00000
    261      -7.3133      1.00000
    262      -7.2748      1.00000
    263      -6.9746      1.00000
    264      -6.8798      1.00000
    265      -6.8530      1.00000
    266      -6.8160      1.00000
    267      -6.7843      1.00000
    268      -6.7723      1.00000
    269      -6.7593      1.00000
    270      -6.7369      1.00000
    271      -6.7192      1.00000
    272      -6.7156      1.00000
    273      -6.7117      1.00000
    274      -6.6976      1.00000
    275      -6.6593      1.00000
    276      -6.6430      1.00000
    277      -6.6071      1.00000
    278      -6.5939      1.00000
    279      -6.5818      1.00000
    280      -6.5485      1.00000
    281      -6.5428      1.00000
    282      -6.5145      1.00000
    283      -6.4826      1.00000
    284      -6.4505      1.00000
    285      -6.4296      1.00000
    286      -6.3915      1.00000
    287      -6.3854      1.00000
    288      -6.3801      1.00000
    289      -6.3569      1.00000
    290      -6.3482      1.00000
    291      -6.3296      1.00000
    292      -6.2858      1.00000
    293      -6.2738      1.00000
    294      -6.2539      1.00000
    295      -6.2453      1.00000
    296      -6.2154      1.00000
    297      -6.2117      1.00000
    298      -6.2092      1.00000
    299      -6.2044      1.00000
    300      -6.1543      1.00000
    301      -6.1288      1.00000
    302      -6.1230      1.00000
    303      -6.1011      1.00000
    304      -6.0862      1.00000
    305      -6.0532      1.00000
    306      -6.0421      1.00000
    307      -6.0377      1.00000
    308      -6.0099      1.00000
    309      -5.9983      1.00000
    310      -5.9738      1.00000
    311      -5.9438      1.00000
    312      -5.8735      1.00000
    313      -5.8521      1.00000
    314      -5.7918      1.00000
    315      -5.7595      1.00000
    316      -5.7470      1.00000
    317      -5.7282      1.00000
    318      -5.6871      1.00000
    319      -5.6278      1.00000
    320      -5.5977      1.00000
    321      -5.5250      1.00000
    322      -5.4684      1.00000
    323      -5.4343      1.00000
    324      -5.4112      1.00000
    325      -5.3880      1.00000
    326      -5.3575      1.00000
    327      -5.3514      1.00000
    328      -5.3287      1.00000
    329      -5.3150      1.00000
    330      -5.3116      1.00000
    331      -5.2823      1.00000
    332      -5.2808      1.00000
    333      -5.2462      1.00000
    334      -5.2134      1.00000
    335      -5.2079      1.00000
    336      -5.1819      1.00000
    337      -5.1673      1.00000
    338      -5.1393      1.00000
    339      -5.1109      1.00000
    340      -5.0766      1.00000
    341      -5.0624      1.00000
    342      -5.0325      1.00000
    343      -4.9923      1.00000
    344      -4.9747      1.00000
    345      -4.9705      1.00000
    346      -4.9484      1.00000
    347      -4.9355      1.00000
    348      -4.9254      1.00000
    349      -4.9165      1.00000
    350      -4.9002      1.00000
    351      -4.8911      1.00000
    352      -4.8715      1.00000
    353      -4.8476      1.00000
    354      -4.8163      1.00000
    355      -4.8083      1.00000
    356      -4.7927      1.00000
    357      -4.7761      1.00000
    358      -4.7619      1.00000
    359      -4.7473      1.00000
    360      -4.7431      1.00000
    361      -4.7212      1.00000
    362      -4.7163      1.00000
    363      -4.7063      1.00000
    364      -4.6873      1.00000
    365      -4.6668      1.00000
    366      -4.6535      1.00000
    367      -4.6426      1.00000
    368      -4.6314      1.00000
    369      -4.6149      1.00000
    370      -4.5957      1.00000
    371      -4.5824      1.00000
    372      -4.5739      1.00000
    373      -4.5598      1.00000
    374      -4.5510      1.00000
    375      -4.5298      1.00000
    376      -4.5191      1.00000
    377      -4.5067      1.00000
    378      -4.4916      1.00000
    379      -4.4711      1.00000
    380      -4.4547      1.00000
    381      -4.4431      1.00000
    382      -4.4370      1.00000
    383      -4.4298      1.00000
    384      -4.4206      1.00000
    385      -4.4140      1.00000
    386      -4.4110      1.00000
    387      -4.3934      1.00000
    388      -4.3801      1.00000
    389      -4.3750      1.00000
    390      -4.3580      1.00000
    391      -4.3437      1.00000
    392      -4.3232      1.00000
    393      -4.3125      1.00000
    394      -4.2973      1.00000
    395      -4.2809      1.00000
    396      -4.2609      1.00000
    397      -4.2479      1.00000
    398      -4.2309      1.00000
    399      -4.2220      1.00000
    400      -4.1919      1.00000
    401      -4.1772      1.00000
    402      -4.1580      1.00000
    403      -4.1491      1.00000
    404      -4.1276      1.00000
    405      -4.1172      1.00000
    406      -4.1049      1.00000
    407      -4.0918      1.00000
    408      -4.0615      1.00000
    409      -4.0391      1.00000
    410      -4.0202      1.00000
    411      -4.0124      1.00000
    412      -4.0003      1.00000
    413      -3.9750      1.00000
    414      -3.9681      1.00000
    415      -3.9358      1.00000
    416      -3.9228      1.00000
    417      -3.9062      1.00000
    418      -3.8955      1.00000
    419      -3.8873      1.00000
    420      -3.8612      1.00000
    421      -3.8504      1.00000
    422      -3.8346      1.00000
    423      -3.8228      1.00000
    424      -3.7796      1.00000
    425      -3.7641      1.00000
    426      -3.7469      1.00000
    427      -3.7349      1.00000
    428      -3.7261      1.00000
    429      -3.7041      1.00000
    430      -3.6846      1.00000
    431      -3.6732      1.00000
    432      -3.6631      1.00000
    433      -3.6418      1.00000
    434      -3.6341      1.00000
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    436      -3.6016      1.00000
    437      -3.5956      1.00000
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    450      -3.4454      1.00000
    451      -3.4297      1.00000
    452      -3.4215      1.00000
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    454      -3.4063      1.00000
    455      -3.3971      1.00000
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    457      -3.3445      1.00000
    458      -3.3337      1.00000
    459      -3.3266      1.00000
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    462      -3.2991      1.00000
    463      -3.2751      1.00000
    464      -3.2728      1.00000
    465      -3.2540      1.00000
    466      -3.2480      1.00000
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    679      10.7053      0.00000
    680      10.7200      0.00000
 Fermi energy:        -1.5034718965

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0163      1.00000
      2     -23.7137      1.00000
      3     -23.7068      1.00000
      4     -23.6930      1.00000
      5     -23.6385      1.00000
      6     -23.5733      1.00000
      7     -23.5634      1.00000
      8     -23.5416      1.00000
      9     -23.4990      1.00000
     10     -23.3201      1.00000
     11     -23.3060      1.00000
     12     -23.2869      1.00000
     13     -23.2444      1.00000
     14     -23.2233      1.00000
     15     -23.2174      1.00000
     16     -23.1788      1.00000
     17     -23.1549      1.00000
     18     -23.0833      1.00000
     19     -23.0067      1.00000
     20     -22.9978      1.00000
     21     -22.9861      1.00000
     22     -22.9616      1.00000
     23     -22.9465      1.00000
     24     -22.9381      1.00000
     25     -22.9342      1.00000
     26     -22.9190      1.00000
     27     -22.8986      1.00000
     28     -22.8792      1.00000
     29     -22.7357      1.00000
     30     -22.5670      1.00000
     31     -22.5577      1.00000
     32     -22.5452      1.00000
     33     -22.4857      1.00000
     34     -22.4467      1.00000
     35     -22.3720      1.00000
     36     -22.3662      1.00000
     37     -22.3283      1.00000
     38     -22.3108      1.00000
     39     -22.2903      1.00000
     40     -22.2846      1.00000
     41     -22.2700      1.00000
     42     -22.2574      1.00000
     43     -22.2422      1.00000
     44     -22.2113      1.00000
     45     -22.0916      1.00000
     46     -22.0544      1.00000
     47     -21.9378      1.00000
     48     -21.8877      1.00000
     49     -21.8747      1.00000
     50     -21.8594      1.00000
     51     -21.8479      1.00000
     52     -21.8400      1.00000
     53     -21.8105      1.00000
     54     -21.8013      1.00000
     55     -21.7832      1.00000
     56     -21.7801      1.00000
     57     -21.7773      1.00000
     58     -21.7693      1.00000
     59     -21.7667      1.00000
     60     -21.7660      1.00000
     61     -21.7605      1.00000
     62     -21.7599      1.00000
     63     -21.7464      1.00000
     64     -21.7448      1.00000
     65     -21.7350      1.00000
     66     -21.6726      1.00000
     67     -21.6150      1.00000
     68     -21.4985      1.00000
     69     -21.4914      1.00000
     70     -21.4772      1.00000
     71     -21.4320      1.00000
     72     -21.4267      1.00000
     73     -21.4007      1.00000
     74     -21.3784      1.00000
     75     -21.3693      1.00000
     76     -21.3456      1.00000
     77     -21.3370      1.00000
     78     -21.3173      1.00000
     79     -21.3113      1.00000
     80     -21.2975      1.00000
     81     -21.2841      1.00000
     82     -21.2623      1.00000
     83     -21.2426      1.00000
     84     -21.2187      1.00000
     85     -21.1617      1.00000
     86     -21.1412      1.00000
     87     -21.0946      1.00000
     88     -21.0909      1.00000
     89     -21.0821      1.00000
     90     -21.0589      1.00000
     91     -21.0546      1.00000
     92     -21.0510      1.00000
     93     -21.0136      1.00000
     94     -21.0115      1.00000
     95     -20.9987      1.00000
     96     -20.9960      1.00000
     97     -20.9755      1.00000
     98     -20.9653      1.00000
     99     -20.9543      1.00000
    100     -20.9524      1.00000
    101     -20.9409      1.00000
    102     -20.9344      1.00000
    103     -20.9260      1.00000
    104     -20.9201      1.00000
    105     -20.9122      1.00000
    106     -20.9065      1.00000
    107     -20.8919      1.00000
    108     -20.8891      1.00000
    109     -20.8876      1.00000
    110     -20.8819      1.00000
    111     -20.8774      1.00000
    112     -20.8732      1.00000
    113     -20.8448      1.00000
    114     -20.8374      1.00000
    115     -20.7409      1.00000
    116     -20.7313      1.00000
    117     -20.7252      1.00000
    118     -20.7122      1.00000
    119     -20.6881      1.00000
    120     -20.6806      1.00000
    121     -20.6580      1.00000
    122     -20.5616      1.00000
    123     -20.5541      1.00000
    124     -20.5421      1.00000
    125     -20.5340      1.00000
    126     -20.5192      1.00000
    127     -20.5037      1.00000
    128     -20.4830      1.00000
    129     -13.6100      1.00000
    130     -13.5744      1.00000
    131     -13.5633      1.00000
    132     -13.5460      1.00000
    133     -13.5439      1.00000
    134     -13.5141      1.00000
    135     -13.5140      1.00000
    136     -13.5054      1.00000
    137     -13.4899      1.00000
    138     -13.4882      1.00000
    139     -13.4848      1.00000
    140     -13.4574      1.00000
    141     -13.4498      1.00000
    142     -13.4472      1.00000
    143     -13.4458      1.00000
    144     -13.4413      1.00000
    145     -13.4396      1.00000
    146     -13.4347      1.00000
    147     -13.4274      1.00000
    148     -13.4218      1.00000
    149     -13.4195      1.00000
    150     -13.4182      1.00000
    151     -13.4173      1.00000
    152     -13.4163      1.00000
    153     -13.4131      1.00000
    154     -13.4072      1.00000
    155     -13.4009      1.00000
    156     -13.3976      1.00000
    157     -13.3951      1.00000
    158     -13.3939      1.00000
    159     -13.3937      1.00000
    160     -13.3885      1.00000
    161     -13.3856      1.00000
    162     -13.3746      1.00000
    163     -13.3736      1.00000
    164     -13.3713      1.00000
    165     -13.3651      1.00000
    166     -13.3643      1.00000
    167     -13.3635      1.00000
    168     -13.3612      1.00000
    169     -13.3548      1.00000
    170     -13.3541      1.00000
    171     -13.3490      1.00000
    172     -13.3440      1.00000
    173     -13.3414      1.00000
    174     -13.3223      1.00000
    175     -13.3144      1.00000
    176     -13.3036      1.00000
    177     -11.6735      1.00000
    178     -11.4560      1.00000
    179     -11.3837      1.00000
    180     -11.2959      1.00000
    181     -11.0396      1.00000
    182     -10.9733      1.00000
    183     -10.8920      1.00000
    184     -10.8452      1.00000
    185     -10.7629      1.00000
    186     -10.7471      1.00000
    187     -10.6933      1.00000
    188     -10.6540      1.00000
    189     -10.6220      1.00000
    190     -10.5889      1.00000
    191     -10.5504      1.00000
    192     -10.4648      1.00000
    193     -10.2110      1.00000
    194     -10.1276      1.00000
    195     -10.1079      1.00000
    196     -10.0549      1.00000
    197     -10.0283      1.00000
    198      -9.9828      1.00000
    199      -9.9590      1.00000
    200      -9.8826      1.00000
    201      -9.8518      1.00000
    202      -9.8027      1.00000
    203      -9.7738      1.00000
    204      -9.7166      1.00000
    205      -9.2596      1.00000
    206      -9.1208      1.00000
    207      -8.9959      1.00000
    208      -8.9381      1.00000
    209      -8.9014      1.00000
    210      -8.8493      1.00000
    211      -8.8400      1.00000
    212      -8.8222      1.00000
    213      -8.8016      1.00000
    214      -8.7872      1.00000
    215      -8.7663      1.00000
    216      -8.6740      1.00000
    217      -8.5766      1.00000
    218      -8.4679      1.00000
    219      -8.4087      1.00000
    220      -8.3812      1.00000
    221      -8.2568      1.00000
    222      -8.1983      1.00000
    223      -8.1467      1.00000
    224      -8.0361      1.00000
    225      -8.0017      1.00000
    226      -7.9950      1.00000
    227      -7.9692      1.00000
    228      -7.9436      1.00000
    229      -7.9321      1.00000
    230      -7.9131      1.00000
    231      -7.9056      1.00000
    232      -7.8964      1.00000
    233      -7.8432      1.00000
    234      -7.8405      1.00000
    235      -7.8278      1.00000
    236      -7.8059      1.00000
    237      -7.7813      1.00000
    238      -7.7583      1.00000
    239      -7.7515      1.00000
    240      -7.7189      1.00000
    241      -7.7139      1.00000
    242      -7.6799      1.00000
    243      -7.6594      1.00000
    244      -7.6438      1.00000
    245      -7.5892      1.00000
    246      -7.5403      1.00000
    247      -7.5243      1.00000
    248      -7.5176      1.00000
    249      -7.4764      1.00000
    250      -7.4599      1.00000
    251      -7.4562      1.00000
    252      -7.4054      1.00000
    253      -7.3659      1.00000
    254      -7.3498      1.00000
    255      -7.3173      1.00000
    256      -7.3117      1.00000
    257      -7.2417      1.00000
    258      -6.9560      1.00000
    259      -6.8736      1.00000
    260      -6.8440      1.00000
    261      -6.8356      1.00000
    262      -6.7876      1.00000
    263      -6.7677      1.00000
    264      -6.7574      1.00000
    265      -6.7452      1.00000
    266      -6.7194      1.00000
    267      -6.7135      1.00000
    268      -6.6977      1.00000
    269      -6.6925      1.00000
    270      -6.6571      1.00000
    271      -6.6448      1.00000
    272      -6.6030      1.00000
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    274      -6.5820      1.00000
    275      -6.5488      1.00000
    276      -6.5427      1.00000
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    278      -6.4764      1.00000
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    280      -6.4293      1.00000
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    289      -6.2518      1.00000
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    294      -6.1644      1.00000
    295      -6.1501      1.00000
    296      -6.1301      1.00000
    297      -6.1196      1.00000
    298      -6.0876      1.00000
    299      -6.0795      1.00000
    300      -6.0534      1.00000
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    304      -5.9919      1.00000
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    315      -5.5240      1.00000
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    373      -4.4786      1.00000
    374      -4.4623      1.00000
    375      -4.4483      1.00000
    376      -4.4371      1.00000
    377      -4.4315      1.00000
    378      -4.4161      1.00000
    379      -4.4117      1.00000
    380      -4.4074      1.00000
    381      -4.4041      1.00000
    382      -4.3840      1.00000
    383      -4.3650      1.00000
    384      -4.3585      1.00000
    385      -4.3508      1.00000
    386      -4.3320      1.00000
    387      -4.3100      1.00000
    388      -4.3023      1.00000
    389      -4.2715      1.00000
    390      -4.2606      1.00000
    391      -4.2437      1.00000
    392      -4.2229      1.00000
    393      -4.2066      1.00000
    394      -4.1876      1.00000
    395      -4.1848      1.00000
    396      -4.1598      1.00000
    397      -4.1523      1.00000
    398      -4.1308      1.00000
    399      -4.1175      1.00000
    400      -4.0999      1.00000
    401      -4.0918      1.00000
    402      -4.0820      1.00000
    403      -4.0576      1.00000
    404      -4.0297      1.00000
    405      -3.9952      1.00000
    406      -3.9893      1.00000
    407      -3.9706      1.00000
    408      -3.9627      1.00000
    409      -3.9337      1.00000
    410      -3.9273      1.00000
    411      -3.9120      1.00000
    412      -3.9093      1.00000
    413      -3.8842      1.00000
    414      -3.8740      1.00000
    415      -3.8633      1.00000
    416      -3.8372      1.00000
    417      -3.8250      1.00000
    418      -3.7935      1.00000
    419      -3.7698      1.00000
    420      -3.7489      1.00000
    421      -3.7341      1.00000
    422      -3.7285      1.00000
    423      -3.7173      1.00000
    424      -3.7027      1.00000
    425      -3.6748      1.00000
    426      -3.6525      1.00000
    427      -3.6430      1.00000
    428      -3.6301      1.00000
    429      -3.6060      1.00000
    430      -3.5984      1.00000
    431      -3.5909      1.00000
    432      -3.5847      1.00000
    433      -3.5737      1.00000
    434      -3.5650      1.00000
    435      -3.5181      1.00000
    436      -3.5132      1.00000
    437      -3.4982      1.00000
    438      -3.4931      1.00000
    439      -3.4903      1.00000
    440      -3.4816      1.00000
    441      -3.4692      1.00000
    442      -3.4649      1.00000
    443      -3.4555      1.00000
    444      -3.4438      1.00000
    445      -3.4309      1.00000
    446      -3.4151      1.00000
    447      -3.4106      1.00000
    448      -3.4062      1.00000
    449      -3.3970      1.00000
    450      -3.3864      1.00000
    451      -3.3696      1.00000
    452      -3.3292      1.00000
    453      -3.3201      1.00000
    454      -3.3101      1.00000
    455      -3.2991      1.00000
    456      -3.2956      1.00000
    457      -3.2805      1.00000
    458      -3.2629      1.00000
    459      -3.2469      1.00000
    460      -3.2460      1.00000
    461      -3.2399      1.00000
    462      -3.2236      1.00000
    463      -3.2134      1.00000
    464      -3.2031      1.00000
    465      -3.1987      1.00000
    466      -3.1900      1.00000
    467      -3.1666      1.00000
    468      -3.1533      1.00000
    469      -3.1464      1.00000
    470      -3.1292      1.00000
    471      -3.1112      1.00000
    472      -3.1033      1.00000
    473      -3.0881      1.00000
    474      -3.0714      1.00000
    475      -3.0684      1.00000
    476      -3.0543      1.00000
    477      -3.0318      1.00000
    478      -3.0298      1.00000
    479      -3.0251      1.00000
    480      -3.0123      1.00000
    481      -3.0111      1.00000
    482      -2.9986      1.00000
    483      -2.9957      1.00000
    484      -2.9748      1.00000
    485      -2.9652      1.00000
    486      -2.9366      1.00000
    487      -2.9342      1.00000
    488      -2.9183      1.00000
    489      -2.9103      1.00000
    490      -2.8961      1.00000
    491      -2.8670      1.00000
    492      -2.8586      1.00000
    493      -2.8538      1.00000
    494      -2.8403      1.00000
    495      -2.8291      1.00000
    496      -2.8228      1.00000
    497      -2.8198      1.00000
    498      -2.8044      1.00000
    499      -2.7958      1.00000
    500      -2.7772      1.00000
    501      -2.7672      1.00000
    502      -2.7486      1.00000
    503      -2.7357      1.00000
    504      -2.7284      1.00000
    505      -2.7192      1.00000
    506      -2.7107      1.00000
    507      -2.7022      1.00000
    508      -2.6869      1.00000
    509      -2.6787      1.00000
    510      -2.6635      1.00000
    511      -2.6579      1.00000
    512      -2.6498      1.00000
    513      -2.6398      1.00000
    514      -2.6066      1.00000
    515      -2.5884      1.00000
    516      -2.5660      1.00000
    517      -2.5612      1.00000
    518      -2.5566      1.00000
    519      -2.5414      1.00000
    520      -2.5341      1.00000
    521      -2.5181      1.00000
    522      -2.5035      1.00000
    523      -2.4984      1.00000
    524      -2.4839      1.00000
    525      -2.4732      1.00000
    526      -2.4670      1.00000
    527      -2.4584      1.00000
    528      -2.4401      1.00000
    529      -2.4202      1.00000
    530      -2.4041      1.00000
    531      -2.3927      1.00000
    532      -2.3872      1.00000
    533      -2.3857      1.00000
    534      -2.3373      1.00000
    535      -2.3260      1.00000
    536      -2.3119      1.00000
    537      -2.2834      1.00000
    538      -2.2792      1.00000
    539      -2.2589      1.00000
    540      -2.2102      1.00000
    541      -2.1983      1.00000
    542      -2.1520      1.00000
    543      -2.1470      1.00000
    544      -2.1053      1.00000
    545      -2.0861      1.00000
    546      -2.0289      1.00000
    547      -2.0100      1.00000
    548      -1.9757      1.00000
    549      -1.9449      1.00000
    550      -1.9269      1.00000
    551      -1.9192      1.00000
    552      -1.9127      1.00000
    553      -1.8938      1.00000
    554      -1.8834      1.00000
    555      -1.8719      1.00000
    556      -1.8490      1.00000
    557      -1.8215      1.00000
    558      -1.7942      1.00000
    559      -1.7753      1.00000
    560       0.5940      0.00000
    561       3.6572      0.00000
    562       3.8504      0.00000
    563       3.9728      0.00000
    564       4.4683      0.00000
    565       4.6347      0.00000
    566       5.8010      0.00000
    567       6.9664      0.00000
    568       7.0952      0.00000
    569       7.1223      0.00000
    570       7.1337      0.00000
    571       7.2076      0.00000
    572       7.2296      0.00000
    573       7.3082      0.00000
    574       7.3225      0.00000
    575       7.4289      0.00000
    576       7.4982      0.00000
    577       7.5243      0.00000
    578       7.5504      0.00000
    579       7.8949      0.00000
    580       8.2182      0.00000
    581       8.3074      0.00000
    582       8.3377      0.00000
    583       8.3621      0.00000
    584       8.3994      0.00000
    585       8.4121      0.00000
    586       8.4345      0.00000
    587       8.5075      0.00000
    588       8.5255      0.00000
    589       8.5562      0.00000
    590       8.6140      0.00000
    591       8.6520      0.00000
    592       8.7151      0.00000
    593       8.8150      0.00000
    594       8.8337      0.00000
    595       8.8487      0.00000
    596       8.9372      0.00000
    597       8.9709      0.00000
    598       9.0219      0.00000
    599       9.0793      0.00000
    600       9.0965      0.00000
    601       9.1497      0.00000
    602       9.1824      0.00000
    603       9.1981      0.00000
    604       9.2323      0.00000
    605       9.2436      0.00000
    606       9.2593      0.00000
    607       9.2744      0.00000
    608       9.2757      0.00000
    609       9.3115      0.00000
    610       9.3327      0.00000
    611       9.3500      0.00000
    612       9.3645      0.00000
    613       9.3711      0.00000
    614       9.3941      0.00000
    615       9.4116      0.00000
    616       9.4184      0.00000
    617       9.4551      0.00000
    618       9.4654      0.00000
    619       9.4708      0.00000
    620       9.5071      0.00000
    621       9.5287      0.00000
    622       9.5736      0.00000
    623       9.5828      0.00000
    624       9.6048      0.00000
    625       9.6571      0.00000
    626       9.6618      0.00000
    627       9.6749      0.00000
    628       9.7053      0.00000
    629       9.7214      0.00000
    630       9.7476      0.00000
    631       9.7661      0.00000
    632       9.7705      0.00000
    633       9.7905      0.00000
    634       9.8027      0.00000
    635       9.8070      0.00000
    636       9.8137      0.00000
    637       9.8171      0.00000
    638       9.8402      0.00000
    639       9.8486      0.00000
    640       9.8600      0.00000
    641       9.8956      0.00000
    642       9.9166      0.00000
    643       9.9537      0.00000
    644       9.9631      0.00000
    645       9.9879      0.00000
    646      10.0279      0.00000
    647      10.0594      0.00000
    648      10.0781      0.00000
    649      10.1039      0.00000
    650      10.1202      0.00000
    651      10.1537      0.00000
    652      10.1784      0.00000
    653      10.1989      0.00000
    654      10.2254      0.00000
    655      10.2340      0.00000
    656      10.2485      0.00000
    657      10.2905      0.00000
    658      10.2990      0.00000
    659      10.3177      0.00000
    660      10.3367      0.00000
    661      10.3420      0.00000
    662      10.3622      0.00000
    663      10.3721      0.00000
    664      10.3790      0.00000
    665      10.4097      0.00000
    666      10.4154      0.00000
    667      10.4758      0.00000
    668      10.5068      0.00000
    669      10.5243      0.00000
    670      10.5304      0.00000
    671      10.5530      0.00000
    672      10.5736      0.00000
    673      10.5779      0.00000
    674      10.5908      0.00000
    675      10.5979      0.00000
    676      10.6344      0.00000
    677      10.6665      0.00000
    678      10.6890      0.00000
    679      10.7080      0.00000
    680      10.7330      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
-14.273  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.303  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.303  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.815  -0.081   0.137   0.838   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.539  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.028   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.944
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.731   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.293
  207        1.560   3.732   0.000   5.293
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.127 628.337   6.279 873.743



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    530.3641: real time    532.7646
    FORNL :  cpu time      0.8248: real time      0.8284
    STRESS:  cpu time      2.4829: real time      2.4940
    FORCOR:  cpu time      0.1973: real time      0.1982
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14537.94107-13354.37929-14537.68233   287.83207  -262.12786   848.03219
  Hartree  8687.56714  9735.47762  8646.64064   179.01026  -189.61273   689.46110
  E(xc)   -3262.52266 -3258.48010 -3261.69454    -0.92803     0.10907     0.37709
  Local   -9993.48643-12205.88861 -9916.60203  -461.07403   451.83877 -1537.15735
  n-local  -527.47350  -577.44732  -540.90398    13.06785    -2.19439    -4.55639
  augment   651.10300   657.08355   651.04503    -4.08239     0.32704    -0.33761
  Kinetic 19632.17253 19646.17970 19617.34076   -11.50641    12.23955     2.41706
  Fock    -3084.92703 -3081.99144 -3084.67705    -0.07282    -1.04797     0.53265
  -------------------------------------------------------------------------------------
  Total     -38.28765   -42.22551   -29.31312     2.24651     9.53148    -1.23125
  in kB     -20.24041   -22.32213   -15.49611     1.18759     5.03873    -0.65089
  external pressure =      -19.35 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
 -----------------------------------------------------------------------------------------------
   0.455E+01 -.534E+01 0.232E+02   -.499E+01 0.559E+01 -.228E+02   0.318E+00 -.179E+00 -.303E+00
   0.174E+01 -.104E+02 0.242E+02   -.207E+01 0.101E+02 -.237E+02   0.245E+00 0.240E+00 -.369E+00
   0.266E+02 -.979E+01 0.315E+02   -.261E+02 0.862E+01 -.309E+02   -.362E+00 0.865E+00 -.408E+00
   0.473E+01 -.824E+01 0.285E+02   -.498E+01 0.790E+01 -.281E+02   0.185E+00 0.254E+00 -.351E+00
   0.403E+01 -.606E+01 0.278E+02   -.431E+01 0.581E+01 -.273E+02   0.208E+00 0.182E+00 -.386E+00
   0.710E+01 -.716E+01 0.232E+02   -.735E+01 0.687E+01 -.228E+02   0.191E+00 0.210E+00 -.336E+00
   -.135E+02 -.124E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.530E+00 0.337E+00 -.451E+00
   0.289E+01 -.128E+01 0.193E+02   -.326E+01 0.107E+01 -.190E+02   0.271E+00 0.153E+00 -.229E+00
   -.460E+01 0.137E+02 -.286E+02   0.475E+01 -.131E+02 0.280E+02   -.110E+00 -.417E+00 0.419E+00
   -.583E+01 0.493E+01 -.206E+02   0.607E+01 -.467E+01 0.203E+02   -.170E+00 -.189E+00 0.242E+00
   -.637E+00 -.135E+02 -.371E+02   0.109E+01 0.130E+02 0.362E+02   -.330E+00 0.384E+00 0.690E+00
   -.385E+01 0.555E+01 -.251E+02   0.419E+01 -.527E+01 0.246E+02   -.248E+00 -.201E+00 0.331E+00
   -.329E+01 0.875E+01 -.262E+02   0.370E+01 -.836E+01 0.256E+02   -.299E+00 -.285E+00 0.405E+00
   -.614E+01 0.161E+01 -.335E+02   0.658E+01 -.164E+01 0.333E+02   -.328E+00 0.216E-01 0.970E-01
   -.316E+01 0.597E+01 -.275E+02   0.352E+01 -.572E+01 0.269E+02   -.264E+00 -.187E+00 0.464E+00
   -.478E+01 0.430E+01 -.275E+02   0.505E+01 -.403E+01 0.270E+02   -.197E+00 -.204E+00 0.330E+00
   -.140E+02 -.124E+01 -.483E+01   0.131E+02 0.110E+01 0.410E+01   0.951E+00 0.161E+00 0.748E+00
   -.107E+02 -.715E+01 -.697E+01   0.991E+01 0.648E+01 0.621E+01   0.795E+00 0.731E+00 0.790E+00
   -.118E+02 -.788E+01 -.527E+01   0.111E+02 0.714E+01 0.447E+01   0.758E+00 0.809E+00 0.832E+00
   -.113E+02 -.877E+01 -.371E+01   0.109E+02 0.814E+01 0.306E+01   0.429E+00 0.692E+00 0.665E+00
   -.114E+02 -.566E+01 -.741E+01   0.107E+02 0.508E+01 0.655E+01   0.772E+00 0.623E+00 0.892E+00
   -.126E+02 -.545E+01 -.534E+01   0.119E+02 0.484E+01 0.459E+01   0.804E+00 0.665E+00 0.777E+00
   -.113E+02 -.818E+01 -.628E+01   0.105E+02 0.755E+01 0.550E+01   0.790E+00 0.694E+00 0.816E+00
   0.120E+02 0.754E+01 0.590E+01   -.113E+02 -.693E+01 -.512E+01   -.789E+00 -.662E+00 -.813E+00
   0.126E+02 0.495E+01 0.522E+01   -.119E+02 -.439E+01 -.448E+01   -.788E+00 -.614E+00 -.772E+00
   0.157E+02 0.944E+01 0.566E+01   -.152E+02 -.775E+01 -.622E+01   -.547E+00 -.181E+01 0.595E+00
   0.117E+02 0.805E+01 0.655E+01   -.110E+02 -.748E+01 -.554E+01   -.763E+00 -.626E+00 -.106E+01
   0.111E+02 0.696E+01 0.398E+01   -.102E+02 -.622E+01 -.333E+01   -.897E+00 -.799E+00 -.674E+00
   0.101E+02 0.196E+01 0.232E+01   -.940E+01 -.136E+01 -.145E+01   -.722E+00 -.656E+00 -.909E+00
   0.124E+02 0.695E+01 0.692E+01   -.115E+02 -.619E+01 -.625E+01   -.946E+00 -.821E+00 -.692E+00
   0.129E+02 0.958E+01 0.284E+01   -.121E+02 -.909E+01 -.195E+01   -.914E+00 -.530E+00 -.916E+00
   -.187E+02 -.149E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.132E+00 0.343E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.223E+01 -.683E+00 0.737E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.104E+00 0.766E+00
   -.177E+02 -.639E+01 -.183E+02   0.201E+02 0.646E+01 0.182E+02   -.235E+01 -.709E-01 0.113E+00
   -.175E+02 -.110E+02 -.187E+02   0.196E+02 0.112E+02 0.181E+02   -.200E+01 -.203E+00 0.627E+00
   -.189E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.217E+01 -.455E+00 0.361E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.284E+00 0.570E+00
   -.184E+02 -.982E+01 -.196E+02   0.206E+02 0.101E+02 0.193E+02   -.219E+01 -.246E+00 0.414E+00
   0.241E+02 0.131E+02 0.211E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.720E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.250E+00 -.659E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.677E+00 -.750E+00
   0.197E+02 0.105E+02 0.173E+02   -.217E+02 -.109E+02 -.169E+02   0.202E+01 0.396E+00 -.419E+00
   0.197E+01 0.981E+01 0.196E+02   -.337E+01 -.102E+02 -.188E+02   0.138E+01 0.410E+00 -.811E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.432E+00 -.492E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.258E+00 -.591E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.114E+02 -.172E+02   0.214E+01 0.259E+00 -.495E+00
   -.677E+01 0.766E+01 -.211E+02   0.935E+01 -.753E+01 0.186E+02   -.254E+01 -.124E+00 0.248E+01
   0.259E+01 0.230E+01 -.357E+02   -.880E+00 -.263E+01 0.343E+02   -.169E+01 0.334E+00 0.139E+01
   -.778E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.117E+00 0.260E+01
   -.862E+01 0.790E+01 -.281E+02   0.109E+02 -.798E+01 0.253E+02   -.223E+01 0.749E-01 0.278E+01
   -.770E+01 0.960E+01 -.257E+02   0.996E+01 -.944E+01 0.232E+02   -.222E+01 -.160E+00 0.253E+01
   -.120E+02 0.590E+01 -.287E+02   0.141E+02 -.582E+01 0.259E+02   -.206E+01 -.767E-01 0.282E+01
   -.893E+01 0.847E+01 -.250E+02   0.113E+02 -.837E+01 0.224E+02   -.233E+01 -.100E+00 0.260E+01
   -.850E+01 0.114E+02 -.247E+02   0.108E+02 -.112E+02 0.222E+02   -.230E+01 -.128E+00 0.248E+01
   0.111E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.245E+02   0.245E+01 -.147E+00 -.273E+01
   0.835E+01 -.994E+01 0.232E+02   -.107E+02 0.987E+01 -.208E+02   0.234E+01 0.792E-01 -.241E+01
   0.719E+01 -.666E+01 0.283E+02   -.977E+01 0.517E+01 -.243E+02   0.255E+01 0.147E+01 -.388E+01
   0.743E+01 -.861E+01 0.259E+02   -.974E+01 0.844E+01 -.238E+02   0.228E+01 0.173E+00 -.212E+01
   0.272E+01 -.169E+02 0.246E+02   -.494E+01 0.167E+02 -.220E+02   0.219E+01 0.114E+00 -.254E+01
   0.708E+01 -.105E+02 0.224E+02   -.946E+01 0.103E+02 -.197E+02   0.234E+01 0.175E+00 -.259E+01
   0.532E+01 -.655E+01 0.246E+02   -.755E+01 0.623E+01 -.221E+02   0.221E+01 0.324E+00 -.252E+01
   0.750E+01 -.948E+01 0.251E+02   -.978E+01 0.925E+01 -.226E+02   0.224E+01 0.222E+00 -.252E+01
   0.198E+01 -.196E+02 0.500E+01   -.520E+01 0.185E+02 -.427E+01   0.316E+01 0.105E+01 -.738E+00
   -.250E+00 -.879E+01 -.123E+02   -.314E+01 0.688E+01 0.149E+02   0.334E+01 0.188E+01 -.254E+01
   0.343E+01 -.152E+02 -.116E+02   -.647E+01 0.134E+02 0.133E+02   0.298E+01 0.184E+01 -.172E+01
   0.926E+00 -.177E+02 -.130E+02   -.429E+01 0.156E+02 0.150E+02   0.332E+01 0.205E+01 -.202E+01
   -.403E+00 -.178E+02 -.114E+02   -.285E+01 0.158E+02 0.133E+02   0.320E+01 0.196E+01 -.185E+01
   0.195E+01 -.155E+02 -.130E+02   -.502E+01 0.136E+02 0.151E+02   0.302E+01 0.185E+01 -.213E+01
   -.311E+00 -.156E+02 -.109E+02   -.305E+01 0.136E+02 0.128E+02   0.331E+01 0.189E+01 -.193E+01
   0.156E+01 -.165E+02 -.132E+02   -.471E+01 0.146E+02 0.151E+02   0.310E+01 0.185E+01 -.191E+01
   0.736E+00 0.152E+02 0.117E+02   0.245E+01 -.134E+02 -.137E+02   -.313E+01 -.183E+01 0.192E+01
   -.176E+01 0.141E+02 0.116E+02   0.494E+01 -.121E+02 -.135E+02   -.313E+01 -.198E+01 0.190E+01
   0.141E+02 0.256E+02 0.180E+02   -.154E+02 -.251E+02 -.218E+02   0.131E+01 -.492E+00 0.373E+01
   -.189E+01 0.167E+02 0.111E+02   0.513E+01 -.150E+02 -.132E+02   -.319E+01 -.171E+01 0.200E+01
   -.330E+01 0.155E+02 0.124E+02   0.661E+01 -.134E+02 -.144E+02   -.325E+01 -.202E+01 0.196E+01
   -.153E+01 0.138E+02 0.960E+01   0.478E+01 -.119E+02 -.115E+02   -.320E+01 -.191E+01 0.187E+01
   -.474E+01 0.189E+02 0.176E+02   0.796E+01 -.168E+02 -.195E+02   -.316E+01 -.212E+01 0.184E+01
   -.342E+00 0.185E+02 0.119E+02   0.347E+01 -.165E+02 -.138E+02   -.307E+01 -.196E+01 0.180E+01
   0.628E+02 0.693E+02 -.138E+02   -.763E+02 -.838E+02 0.197E+02   0.109E+02 0.117E+02 -.481E+01
   0.640E+02 0.676E+02 -.217E+02   -.765E+02 -.804E+02 0.283E+02   0.101E+02 0.104E+02 -.537E+01
   0.640E+02 0.656E+02 -.196E+02   -.769E+02 -.784E+02 0.260E+02   0.104E+02 0.104E+02 -.524E+01
   0.654E+02 0.614E+02 -.198E+02   -.781E+02 -.741E+02 0.262E+02   0.103E+02 0.103E+02 -.520E+01
   -.154E+02 0.110E+03 -.344E+02   0.280E+01 -.126E+03 0.407E+02   0.103E+02 0.131E+02 -.514E+01
   0.632E+02 0.698E+02 -.196E+02   -.757E+02 -.830E+02 0.264E+02   0.101E+02 0.107E+02 -.548E+01
   0.645E+02 0.608E+02 -.243E+02   -.773E+02 -.732E+02 0.309E+02   0.103E+02 0.101E+02 -.542E+01
   0.639E+02 0.630E+02 -.208E+02   -.766E+02 -.757E+02 0.277E+02   0.103E+02 0.103E+02 -.563E+01
   -.657E+02 -.669E+02 0.173E+02   0.786E+02 0.799E+02 -.237E+02   -.104E+02 -.105E+02 0.522E+01
   -.645E+02 -.717E+02 0.167E+02   0.776E+02 0.841E+02 -.235E+02   -.106E+02 -.100E+02 0.556E+01
   -.658E+02 -.659E+02 0.207E+02   0.787E+02 0.787E+02 -.266E+02   -.105E+02 -.105E+02 0.480E+01
   -.617E+02 -.525E+02 0.158E+02   0.748E+02 0.646E+02 -.226E+02   -.105E+02 -.982E+01 0.549E+01
   -.624E+02 -.603E+02 0.217E+02   0.750E+02 0.727E+02 -.285E+02   -.101E+02 -.101E+02 0.549E+01
   -.635E+02 -.681E+02 0.239E+02   0.761E+02 0.811E+02 -.310E+02   -.102E+02 -.106E+02 0.581E+01
   -.618E+02 -.637E+02 0.225E+02   0.730E+02 0.766E+02 -.291E+02   -.908E+01 -.104E+02 0.540E+01
   -.667E+02 -.634E+02 0.192E+02   0.793E+02 0.763E+02 -.257E+02   -.102E+02 -.105E+02 0.532E+01
   -.387E+02 -.492E+02 -.792E+02   0.476E+02 0.582E+02 0.951E+02   -.718E+01 -.730E+01 -.129E+02
   -.180E+02 -.493E+02 -.102E+03   0.235E+02 0.571E+02 0.120E+03   -.452E+01 -.636E+01 -.149E+02
   -.285E+02 -.461E+02 -.820E+02   0.358E+02 0.541E+02 0.979E+02   -.589E+01 -.646E+01 -.129E+02
   -.293E+02 -.512E+02 -.901E+02   0.362E+02 0.594E+02 0.107E+03   -.562E+01 -.664E+01 -.134E+02
   -.300E+02 -.468E+02 -.881E+02   0.371E+02 0.548E+02 0.104E+03   -.574E+01 -.646E+01 -.130E+02
   -.324E+02 -.473E+02 -.890E+02   0.399E+02 0.549E+02 0.105E+03   -.606E+01 -.613E+01 -.131E+02
   -.323E+02 -.493E+02 -.861E+02   0.393E+02 0.573E+02 0.102E+03   -.567E+01 -.650E+01 -.131E+02
   -.326E+02 -.443E+02 -.861E+02   0.402E+02 0.521E+02 0.102E+03   -.614E+01 -.630E+01 -.128E+02
   0.342E+02 0.475E+02 0.886E+02   -.414E+02 -.556E+02 -.105E+03   0.584E+01 0.656E+01 0.133E+02
   0.309E+02 0.432E+02 0.838E+02   -.381E+02 -.510E+02 -.998E+02   0.586E+01 0.629E+01 0.130E+02
   0.395E+02 0.572E+02 0.948E+02   -.461E+02 -.700E+02 -.108E+03   0.535E+01 0.104E+02 0.108E+02
   0.317E+02 0.475E+02 0.870E+02   -.392E+02 -.553E+02 -.103E+03   0.607E+01 0.630E+01 0.132E+02
   0.258E+02 0.423E+02 0.876E+02   -.331E+02 -.501E+02 -.103E+03   0.592E+01 0.629E+01 0.129E+02
   0.306E+02 0.422E+02 0.803E+02   -.380E+02 -.499E+02 -.960E+02   0.595E+01 0.626E+01 0.127E+02
   0.257E+02 0.491E+02 0.922E+02   -.330E+02 -.572E+02 -.108E+03   0.593E+01 0.652E+01 0.128E+02
   0.304E+02 0.472E+02 0.868E+02   -.375E+02 -.552E+02 -.103E+03   0.578E+01 0.644E+01 0.130E+02
   -.104E+03 -.282E+01 0.106E+02   0.121E+03 0.568E+01 -.129E+02   -.145E+02 -.232E+01 0.189E+01
   -.498E+02 0.158E+02 -.734E+02   0.656E+02 -.201E+02 0.708E+02   -.129E+02 0.349E+01 0.218E+01
   -.102E+03 -.370E+01 0.112E+02   0.119E+03 0.596E+01 -.139E+02   -.141E+02 -.184E+01 0.216E+01
   -.100E+03 -.216E+01 0.682E+01   0.117E+03 0.405E+01 -.915E+01   -.141E+02 -.154E+01 0.186E+01
   -.994E+02 -.104E+00 0.914E+01   0.117E+03 0.164E+01 -.115E+02   -.141E+02 -.124E+01 0.190E+01
   -.104E+03 -.426E+01 0.107E+02   0.121E+03 0.574E+01 -.134E+02   -.143E+02 -.121E+01 0.213E+01
   -.102E+03 -.434E+01 0.707E+01   0.120E+03 0.594E+01 -.928E+01   -.143E+02 -.131E+01 0.176E+01
   -.103E+03 -.760E+00 0.103E+02   0.120E+03 0.302E+01 -.129E+02   -.140E+02 -.184E+01 0.209E+01
   0.105E+03 -.163E+01 -.796E+01   -.123E+03 -.964E-01 0.106E+02   0.142E+02 0.141E+01 -.213E+01
   0.102E+03 0.162E+01 -.109E+02   -.120E+03 -.348E+01 0.133E+02   0.140E+02 0.151E+01 -.193E+01
   0.102E+03 0.492E+01 -.827E+01   -.120E+03 -.661E+01 0.113E+02   0.147E+02 0.137E+01 -.240E+01
   0.106E+03 0.634E+01 -.632E+01   -.123E+03 -.922E+01 0.781E+01   0.137E+02 0.234E+01 -.118E+01
   0.948E+02 -.943E+01 -.147E+02   -.113E+03 0.643E+01 0.169E+02   0.145E+02 0.245E+01 -.176E+01
   0.987E+02 0.231E+01 -.124E+02   -.116E+03 -.442E+01 0.149E+02   0.141E+02 0.171E+01 -.201E+01
   0.960E+02 0.773E+01 -.160E+02   -.113E+03 -.921E+01 0.186E+02   0.139E+02 0.121E+01 -.209E+01
   0.100E+03 0.123E+00 -.812E+01   -.118E+03 -.159E+01 0.104E+02   0.142E+02 0.120E+01 -.178E+01
   -.670E+02 -.204E+02 -.336E+02   0.754E+02 0.229E+02 0.428E+02   -.684E+01 -.206E+01 -.746E+01
   -.620E+02 -.219E+02 -.470E+02   0.707E+02 0.283E+02 0.537E+02   -.703E+01 -.525E+01 -.550E+01
   -.606E+02 -.258E+02 -.456E+02   0.688E+02 0.305E+02 0.536E+02   -.662E+01 -.388E+01 -.652E+01
   -.603E+02 -.313E+02 -.459E+02   0.685E+02 0.370E+02 0.534E+02   -.658E+01 -.467E+01 -.603E+01
   -.636E+02 -.241E+02 -.461E+02   0.719E+02 0.289E+02 0.545E+02   -.669E+01 -.387E+01 -.680E+01
   -.592E+02 -.202E+02 -.476E+02   0.671E+02 0.247E+02 0.559E+02   -.637E+01 -.361E+01 -.670E+01
   -.593E+02 -.246E+02 -.475E+02   0.677E+02 0.295E+02 0.555E+02   -.673E+01 -.402E+01 -.651E+01
   -.607E+02 -.249E+02 -.489E+02   0.690E+02 0.294E+02 0.576E+02   -.664E+01 -.365E+01 -.708E+01
   0.624E+02 0.232E+02 0.467E+02   -.704E+02 -.278E+02 -.551E+02   0.652E+01 0.371E+01 0.679E+01
   0.605E+02 0.229E+02 0.452E+02   -.686E+02 -.280E+02 -.532E+02   0.657E+01 0.409E+01 0.652E+01
   0.667E+02 0.258E+02 0.457E+02   -.740E+02 -.252E+02 -.480E+02   0.592E+01 -.445E+00 0.191E+01
   0.604E+02 0.275E+02 0.448E+02   -.685E+02 -.323E+02 -.528E+02   0.649E+01 0.386E+01 0.653E+01
   0.571E+02 0.229E+02 0.462E+02   -.653E+02 -.278E+02 -.542E+02   0.664E+01 0.401E+01 0.651E+01
   0.600E+02 0.216E+02 0.445E+02   -.683E+02 -.264E+02 -.526E+02   0.666E+01 0.383E+01 0.660E+01
   0.501E+02 0.212E+02 0.524E+02   -.577E+02 -.255E+02 -.610E+02   0.614E+01 0.348E+01 0.697E+01
   0.612E+02 0.261E+02 0.463E+02   -.692E+02 -.306E+02 -.544E+02   0.645E+01 0.362E+01 0.656E+01
   0.272E+02 -.139E+03 -.194E+02   -.304E+02 0.152E+03 0.368E+02   0.256E+01 -.106E+02 -.142E+02
   -.308E+01 -.650E+02 -.896E+02   0.400E+01 0.789E+02 0.109E+03   -.736E+00 -.113E+02 -.158E+02
   0.556E+01 -.663E+02 -.867E+02   -.516E+01 0.799E+02 0.105E+03   -.317E+00 -.111E+02 -.152E+02
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   -.257E+02 -.195E+02 0.154E+03   0.301E+02 0.210E+02 -.179E+03   -.357E+01 -.121E+01 0.204E+02
   -.119E+02 -.711E+01 0.143E+03   0.168E+02 0.797E+01 -.168E+03   -.402E+01 -.696E+00 0.202E+02
   -.143E+02 -.494E+01 0.149E+03   0.196E+02 0.546E+01 -.174E+03   -.429E+01 -.415E+00 0.202E+02
   -.144E+02 -.905E+01 0.147E+03   0.197E+02 0.968E+01 -.172E+03   -.425E+01 -.505E+00 0.202E+02
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   -.107E+03 0.382E+02 -.793E+01   0.127E+03 -.447E+02 0.116E+02   -.162E+02 0.532E+01 -.295E+01
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   0.118E+03 -.426E+02 0.177E+02   -.139E+03 0.497E+02 -.209E+02   0.166E+02 -.572E+01 0.261E+01
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   -.720E+02 -.495E+02 0.735E+02   0.857E+02 0.559E+02 -.871E+02   -.111E+02 -.520E+01 0.110E+02
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 -----------------------------------------------------------------------------------------------
   -.108E+01 -.342E+01 0.439E+01   -.512E-12 -.309E-12 0.371E-12   0.160E+01 0.222E+01 -.383E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60485      2.75453      4.92441        -0.003310      0.002691     -0.005003
      1.61409     -1.00578     11.89438        -0.000813      0.000106      0.000631
      2.00476     10.04841      4.97943        -0.006854      0.005316     -0.000756
     -0.17609      6.50433     11.86884        -0.002139     -0.000186      0.000068
     10.92131      2.64354      4.97680         0.000602     -0.001518      0.000766
      8.94770     -1.00232     11.84798        -0.001658      0.000205     -0.000164
      9.01134     10.07887      5.01610         0.003578      0.003110     -0.001212
      7.11832      6.52589     11.80325        -0.000009     -0.002127      0.002165
     -0.09418      1.27385      1.87416         0.003991     -0.001957      0.002029
     -2.07779     -2.46080      8.83387         0.004689      0.000493     -0.001130
     -1.85951      8.62338      1.83615         0.002125      0.004858      0.003801
     -3.84814      5.08500      8.78814         0.002356      0.001281      0.000128
      7.30249      1.24779      1.89240        -0.000778     -0.003303      0.001326
      5.32757     -2.48013      8.88554        -0.000647     -0.002349     -0.000707
      5.47636      8.72963      1.87926         0.000177      0.000172      0.001873
      3.47539      5.08350      8.79510        -0.000235      0.000152     -0.000339
      1.87448     -5.24861     12.33856         0.001627     -0.002157     -0.000589
      2.03225      5.94809      5.46599        -0.000758      0.001594      0.000893
      0.05387      2.30164     12.34089        -0.000144      0.000661     -0.000544
     11.16730     -1.59403      5.45744         0.001817     -0.000077     -0.001314
      9.18074     -5.23491     12.34200         0.001930     -0.001501      0.001014
      9.35998      5.93256      5.46007         0.000310     -0.000337      0.000194
      7.37663      2.28590     12.34070        -0.001504     -0.001372     -0.000240
     -0.29448      5.43596      1.40827         0.000001      0.000247     -0.003330
     -2.27696      1.81433      8.30070         0.000037      0.001045      0.000310
     -2.11635     13.01660      1.36057        -0.000942      0.000580     -0.005013
     -4.09339      9.29842      8.31213        -0.001351     -0.001171      0.000135
      7.02176      5.43762      1.42489        -0.000890     -0.000812      0.000086
      5.04463      1.78297      8.30059        -0.000865     -0.000209     -0.000349
      5.22333     12.95575      1.41664        -0.001029     -0.001776      0.000880
      3.23957      9.32067      8.29422         0.000840     -0.000309      0.001068
      3.83209      5.41008      1.16457        -0.000594      0.000047     -0.000963
      1.84780      1.77357      8.05131        -0.001132      0.001791     -0.000266
      2.02209     12.90058      1.17806        -0.001368     -0.000643      0.002772
      0.03661      9.30502      8.02334        -0.000991      0.001688      0.001942
     11.15894      5.38618      1.17437        -0.001086      0.003676     -0.000086
      9.18696      1.74365      8.06539         0.006773      0.002108      0.007752
      9.34094     12.91227      1.16820        -0.003184      0.001395     -0.001943
      7.36628      9.24542      8.07575        -0.000877      0.000170      0.008514
     -0.32110     -1.49557      5.75374        -0.000778      0.001275     -0.001042
     -2.27227     -5.16994     12.56215        -0.000000     -0.002182      0.002650
     -2.09569      5.98047      5.70445         0.000650      0.002960     -0.001535
     -4.07813      2.33402     12.58031         0.006052      0.001164     -0.005498
      7.13155     -1.53956      5.71764         0.003880      0.000800      0.003314
      5.05742     -5.18148     12.58354         0.002626     -0.000955     -0.000988
      5.22950      5.98240      5.71628         0.000806     -0.002024      0.001261
      3.24518      2.34345     12.58579        -0.001474      0.000039     -0.000158
      3.78843      2.45140      1.03503         0.001145     -0.000747     -0.002209
      1.71160     -1.22695      8.04176        -0.001492     -0.000066      0.002707
      1.96560      9.92901      1.07313        -0.001368     -0.000861     -0.001262
     -0.02170      6.30306      7.94965         0.005205      0.003812     -0.004234
     11.10648      2.40626      1.07945         0.001192      0.000644     -0.000362
      9.16634     -1.23920      7.97851         0.001210      0.000605      0.000379
      9.30571      9.92703      1.07653         0.001977     -0.001647      0.000488
      7.31722      6.26831      7.95604         0.000348     -0.001169      0.001267
     -0.23201      1.47404      5.80840        -0.001439      0.002445      0.000730
     -2.21824     -2.19309     12.67088         0.002436      0.005000      0.000106
     -2.05973      8.95616      5.81738         0.000981      0.002564     -0.000347
     -4.01767      5.31255     12.67269         0.000840     -0.000232     -0.003316
      7.08964      1.44097      5.81673         0.001171     -0.001871      0.001570
      5.09820     -2.20225     12.69116        -0.005400     -0.002037     -0.001861
      5.30008      8.96267      5.81176         0.012002      0.001578     -0.012317
      3.29037      5.32357     12.67561        -0.001977     -0.000896      0.002008
      3.62160     -0.15408      2.65544        -0.002249     -0.003615     -0.000266
      1.63478     -3.85016      9.63585        -0.004619      0.005575      0.001449
      1.82805      7.31696      2.73529        -0.000454      0.000155     -0.000141
     -0.14799      3.69881      9.61873        -0.000092      0.000352     -0.000054
     10.95293     -0.20673      2.74365        -0.000869      0.000532      0.000564
      8.97530     -3.85454      9.63154         0.001130     -0.004640      0.002982
      9.16268      7.31220      2.73913        -0.002015      0.001858     -0.000641
      7.18089      3.65685      9.62325        -0.000104     -0.000928      0.000529
     -0.09176      4.07151      4.13310         0.003332     -0.004999     -0.003129
     -2.07279      0.42376     11.01396         0.000189     -0.000804     -0.000825
     -2.06560     11.53246      4.09777         0.004621      0.001331      0.000448
     -3.87135      7.92565     11.02063         0.000686      0.000414     -0.002068
      7.22321      4.05673      4.14881         0.001514     -0.001523     -0.000177
      5.23830      0.41343     11.02393        -0.001716      0.000078     -0.000035
      5.48165     11.56145      4.12179         0.004225     -0.002482     -0.003613
      3.45050      7.93528     11.01087         0.001640     -0.000206     -0.000468
     -1.82309     -1.98396      5.84266         0.000811      0.001325     -0.000374
     -3.79673     -5.61579     12.70917         0.001730      0.000510      0.000999
     -3.62202      5.54354      5.83465        -0.001728      0.000594     -0.001197
     -5.60516      1.89339     12.71641        -0.003744     -0.001978     -0.001590
      5.61104     -2.03611      5.87079         0.000155      0.001913      0.002175
      3.53705     -5.64205     12.72542         0.002151     -0.001580     -0.001269
      3.69851      5.55246      5.85003        -0.000573      0.000055     -0.000943
      1.71823      1.90634     12.73560        -0.000933     -0.001462      0.001228
      5.35964      5.84989      1.03566        -0.000293      0.000312     -0.000012
      3.38117      2.18262      7.91326         0.000520      0.000830     -0.001115
      3.54768     13.34163      1.06079        -0.002063     -0.000582     -0.002007
      1.57325      9.71426      7.88896        -0.000036     -0.000548      0.002045
     12.68683      5.82755      1.03054        -0.001102      0.001103     -0.000874
     10.70697      2.20015      7.90849        -0.002095      0.002123     -0.000118
     10.86608     13.36339      1.02166         0.001026      0.001347     -0.004063
      8.89124      9.68935      7.93682         0.001354     -0.002193      0.000388
      3.93200      1.38994      2.25408         0.000412      0.000128      0.000102
      1.81788     -2.25257      9.28212        -0.005195     -0.000406      0.003790
      2.09307      8.88319      2.31015        -0.000768     -0.001018     -0.001598
      0.10226      5.27362      9.20229        -0.001007      0.003616     -0.000668
     11.22007      1.35936      2.31744        -0.000698     -0.003025      0.001735
      9.27384     -2.29152      9.21036         0.002968      0.000249      0.002319
      9.42189      8.88117      2.31560        -0.002281      0.000580     -0.000002
      7.45059      5.21897      9.18765         0.000523     -0.001434      0.001192
     -0.35410      2.50545      4.56220         0.000662      0.005106     -0.002131
     -2.33927     -1.14349     11.43758         0.001006     -0.000628     -0.000061
     -2.23254     10.00328      4.55750         0.004183      0.002401      0.002194
     -4.14281      6.36108     11.44303        -0.000120      0.000875      0.000674
      6.96047      2.49035      4.58322         0.001774     -0.002051      0.000311
      4.97289     -1.15130     11.45795        -0.002669      0.000609      0.000805
      5.18843     10.00378      4.56537         0.001709     -0.004662      0.002411
      3.17962      6.36989     11.43706        -0.001546      0.001061     -0.001837
      5.05375      2.38245      0.08940         0.002372     -0.000946      0.001854
      2.98050     -1.42376      7.08441         0.001872     -0.003006      0.006503
      3.22407      9.87463      0.10979        -0.000747      0.001150     -0.001788
      1.24039      6.22609      6.99066        -0.002201      0.002088      0.002362
     12.36975      2.32254      0.12150        -0.000163      0.000699      0.000786
     10.40949     -1.33059      6.99997         0.003553     -0.000993      0.002314
     10.57307      9.84668      0.12382        -0.001238     -0.001107      0.002229
      8.57198      6.20922      6.98748        -0.001531     -0.001644     -0.000521
     -1.48822      1.54944      6.77084        -0.001176      0.001712     -0.002405
     -3.47525     -2.12443     13.63658        -0.002830     -0.000246      0.000145
     -3.31305      9.03451      6.77513        -0.000631      0.000373     -0.000269
     -5.28559      5.38469     13.62598        -0.003788     -0.000932     -0.002333
      5.81334      1.47294      6.76345         0.000374     -0.001505      0.000254
      3.84067     -2.13694     13.65485        -0.001759     -0.002393      0.000277
      4.03104      9.05658      6.76162        -0.003820     -0.000603      0.002607
      2.02718      5.40527     13.63348        -0.001745     -0.000624     -0.000202
      4.83623     -1.09230      2.12824         0.000033      0.000347     -0.001629
      2.88568     -4.65681      8.96094         0.000515      0.001232     -0.001168
      3.05964      6.45416      2.11205        -0.000236      0.000177      0.000830
      1.08805      2.84514      8.97875         0.001456      0.001900     -0.000170
     12.18349     -1.07861      2.12481        -0.001786     -0.001226      0.000001
     10.19706     -4.74310      9.02022        -0.001106     -0.003661      0.003450
     10.39914      6.44597      2.12022         0.002082     -0.000529      0.000415
      8.41739      2.78185      9.02215        -0.000188     -0.002508      0.002700
     -1.32305      4.94303      4.74947        -0.001556      0.001980     -0.002762
     -3.30799      1.28497     11.63717        -0.001590      0.001424     -0.000371
      0.49833     -2.55063      4.82645        -0.000530      0.003385     -0.002033
     -5.10137      8.80804     11.62739         0.000254      0.001605     -0.001794
      5.98916      4.92419      4.77057         0.001511     -0.003090      0.001484
      4.00912      1.28936     11.63937         0.000940     -0.000377     -0.001827
      4.28192     12.46167      4.75577        -0.000783     -0.001248      0.001682
      2.22875      8.81345     11.63334         0.002473      0.002129     -0.000633
      3.64517     -0.16177      4.26912        -0.008449     -0.005347     -0.002871
      1.75207     -3.92300     11.22372         0.001302     -0.000637      0.001594
      1.91877      7.27546      4.33530        -0.000797      0.001481     -0.000158
     -0.05429      3.63440     11.21570         0.000976      0.001308      0.000701
     11.03262     -0.25980      4.34269        -0.002297     -0.000145     -0.000403
      9.04265     -3.89771     11.22931        -0.002123     -0.000195      0.001528
      9.24396      7.26606      4.33840        -0.001088     -0.000949      0.000887
      7.24763      3.62022     11.22248        -0.002606     -0.000729      0.001001
     -0.17157      4.10904      2.53443        -0.000419      0.000346     -0.001787
     -2.15312      0.47769      9.41614         0.002338      0.000472     -0.001452
     -1.96468     11.69709      2.53624         0.004380      0.006836     -0.000702
     -3.95010      7.96412      9.42206        -0.000594     -0.002968      0.003262
      7.13357      4.10507      2.55029        -0.000904     -0.001884      0.001111
      5.15358      0.45037      9.42371        -0.000825     -0.000333      0.000956
      5.37713     11.61130      2.52637         0.001622      0.000466      0.001344
      3.36063      7.98800      9.41211         0.002694     -0.001299     -0.001095
      3.67079      3.90391      1.75369         0.001303     -0.000083      0.000839
      1.66839      0.26917      8.65519         0.000359      0.000867     -0.000101
      1.84391     11.39772      1.77223         0.000497      0.002737     -0.000607
     -0.15411      7.79532      8.59260        -0.002410      0.001523      0.002268
     11.00256      3.87944      1.76452         0.001029     -0.002215      0.001020
      9.05780      0.23344      8.65706         0.004277     -0.001003      0.001598
      9.20870     11.40341      1.75999         0.000011     -0.003621     -0.001595
      7.20291      7.73587      8.65343        -0.001123     -0.001375     -0.001140
     -0.12986     -0.01144      5.14014        -0.000917      0.003932     -0.001714
     -2.11409     -3.66161     11.97225         0.000011      0.001274     -0.002742
     -1.92531      7.49758      5.12735        -0.001514      0.002280     -0.001833
     -3.90781      3.84081     11.99321        -0.001840     -0.003820     -0.002186
      7.21870     -0.03168      5.12542         0.003742     -0.001282      0.002301
      5.20572     -3.67174     11.99588        -0.000482      0.000665     -0.000366
      5.39986      7.48994      5.13086         0.002770     -0.002045      0.002769
      3.40189      3.85014     11.99415        -0.001467     -0.002116     -0.000284
      1.31340      4.54043      4.72704        -0.000637      0.000950     -0.000357
     -0.66970      0.89199     11.61146         0.001144      0.001102     -0.000478
     -0.49870     11.95664      4.63182        -0.000619      0.004478      0.006780
     -2.46453      8.37968     11.62123         0.000614      0.001891      0.000834
      8.63095      4.52409      4.73451        -0.001101     -0.002749     -0.000616
      6.64714      0.87948     11.61007        -0.001592     -0.001576     -0.000242
      6.89058     12.01372      4.71544        -0.000921     -0.000271      0.002221
      4.86099      8.39462     11.59974         0.002472     -0.001589      0.000087
      2.21052     -0.61636      2.08359        -0.000135      0.003399     -0.010882
      0.23885     -4.33334      9.03783        -0.000950     -0.002142      0.001709
      0.42080      6.84753      2.14771        -0.000414     -0.000355     -0.000291
     -1.55312      3.22420      9.03103         0.001676      0.000044      0.000994
      9.54657     -0.67286      2.15182        -0.001469     -0.001097      0.000401
      7.56698     -4.30471      9.02621        -0.000106     -0.001247     -0.000370
      7.75674      6.84353      2.15065        -0.001360     -0.002584     -0.000094
      5.78107      3.18877      9.01683         0.000292     -0.000046     -0.000834
      1.17284      1.77514      6.56943        -0.001140      0.000651     -0.000601
     -0.81867     -1.88264     13.44222        -0.000683     -0.000253      0.001040
     -0.65804      9.35959      6.53782        -0.000618     -0.000849     -0.000548
     -2.62737      5.62706     13.45730        -0.002222     -0.002420     -0.000926
      8.47827      1.75733      6.59731        -0.001164      0.000318     -0.000285
      6.49988     -1.89533     13.45716        -0.000502     -0.001143      0.002383
      6.69148      9.27223      6.59047        -0.002347      0.001060     -0.001967
      4.68559      5.63092     13.45244        -0.003191      0.001204     -0.000740
      2.38721      2.12928      0.28045         0.004586      0.002502     -0.001709
      0.33418     -1.52468      7.23929        -0.000158      0.002651     -0.002326
      0.56593      9.61386      0.30683        -0.001664      0.000433     -0.001393
     -1.41505      5.96176      7.18241        -0.000347      0.001293     -0.001973
      9.70937      2.10417      0.30492         0.000550      0.000387     -0.000259
      7.77363     -1.54857      7.20343         0.003150     -0.002733      0.000573
      7.90828      9.62613      0.30304        -0.002230     -0.001493     -0.001020
      5.91409      5.95757      7.19369        -0.001504     -0.003103      0.000721
      3.92899     -1.41142      5.54201         0.001457      0.003533      0.005225
 -----------------------------------------------------------------------------------
    total drift:                                0.026646     -0.022761     -0.004764


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10091397 eV

  energy  without entropy=    -2090.10091397  energy(sigma->0) =    -2090.10091397

 d Force = 0.4879035E-04[ 0.340E-04, 0.636E-04]  d Energy = 0.4935013E-04-0.560E-06
 d Force = 0.1416947E-01[ 0.142E-01, 0.142E-01]  d Ewald  = 0.1417026E-01-0.789E-06


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


    POTLOK:  cpu time      2.8763: real time      2.8884


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.146E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1961
 eigenvalue spectrum of G is  0.0647  0.3274


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


    WAVPRE:  cpu time      0.0203: real time      0.0847
    FEWALD:  cpu time      0.0123: real time      0.0123

 real space projection operators:
  total allocation   :      20740.52 KBytes
  max/ min on nodes  :       1241.11        469.12

    ORTHCH:  cpu time      0.5952: real time      0.5987
    POTLOK:  cpu time      2.8881: real time      2.9023
    EDDIAG:  cpu time    284.9729: real time    286.4055
    CHARGE:  cpu time      0.1762: real time      0.1770
 writing wavefunctions
     LOOP+:  cpu time   5558.1986: real time   5608.4955


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




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


    POTLOK:  cpu time      4.3516: real time      4.3727
    SETDIJ:  cpu time      2.9351: real time      2.9496
    TRIAL :  cpu time    289.2073: real time    290.6223
    CORREC:  cpu time    289.9991: real time    291.3533
    CHARGE:  cpu time      0.1732: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time    586.6787: real time    589.4856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8271627E-03  (-0.7035146E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158582 magnetization       3.7737118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.39713597
  -Hartree energ DENC   =    -27069.66175793
  -exchange      EXHF   =      4802.80636382
  -V(xc)+E(xc)   XCENC  =      1968.66355666
  PAW double counting   =    318993.16025209  -318115.56671135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.88237272
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10008630 eV

  energy without entropy =    -2090.10008630  energy(sigma->0) =    -2090.10008630
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1856: real time      0.1865
    SETDIJ:  cpu time      2.6845: real time      2.6961
    TRIAL :  cpu time    376.7893: real time    378.6546
    CORREC:  cpu time    363.1854: real time    364.9937
    CHARGE:  cpu time      1.5328: real time      1.5401
    --------------------------------------------
      LOOP:  cpu time    744.3888: real time    748.0853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7035845E-03  (-0.1402941E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159435 magnetization       3.7737122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.39713597
  -Hartree energ DENC   =    -27069.61546415
  -exchange      EXHF   =      4802.80550212
  -V(xc)+E(xc)   XCENC  =      1968.66313799
  PAW double counting   =    318993.43424650  -318115.84086912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92792635
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10078989 eV

  energy without entropy =    -2090.10078989  energy(sigma->0) =    -2090.10078989
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2205: real time      0.2215
    SETDIJ:  cpu time      2.6829: real time      2.6924
    TRIAL :  cpu time    290.2288: real time    291.4010
    CORREC:  cpu time    290.1526: real time    291.7489
    CHARGE:  cpu time      0.1742: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time    583.5050: real time    586.2928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402943E-03  (-0.2572022E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159446 magnetization       3.7737174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.39713597
  -Hartree energ DENC   =    -27069.63544118
  -exchange      EXHF   =      4802.80652921
  -V(xc)+E(xc)   XCENC  =      1968.66366338
  PAW double counting   =    318993.24093771  -318115.64751628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90968614
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10093018 eV

  energy without entropy =    -2090.10093018  energy(sigma->0) =    -2090.10093018
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2027: real time      0.2039
    SETDIJ:  cpu time      2.6820: real time      2.6935
    TRIAL :  cpu time    288.6875: real time    290.1075
    CORREC:  cpu time    361.9410: real time    363.7610
    CHARGE:  cpu time      1.1705: real time      1.1762
    --------------------------------------------
      LOOP:  cpu time    654.6849: real time    657.9552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2571771E-04  (-0.6418608E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159265 magnetization       3.7737165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.39713597
  -Hartree energ DENC   =    -27069.63819156
  -exchange      EXHF   =      4802.80633676
  -V(xc)+E(xc)   XCENC  =      1968.66358772
  PAW double counting   =    318992.99480470  -318115.40148633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90659031
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10095590 eV

  energy without entropy =    -2090.10095590  energy(sigma->0) =    -2090.10095590
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2274: real time      0.2287
    SETDIJ:  cpu time      2.6814: real time      2.6928
    TRIAL :  cpu time    290.8267: real time    292.2638
    CORREC:  cpu time    292.6017: real time    294.0379
    CHARGE:  cpu time      0.1748: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time    586.5791: real time    589.4786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6419378E-05  (-0.1778735E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159267 magnetization       3.7737149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.39713597
  -Hartree energ DENC   =    -27069.63745457
  -exchange      EXHF   =      4802.80629066
  -V(xc)+E(xc)   XCENC  =      1968.66355005
  PAW double counting   =    318992.79220461  -318115.19881622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90731998
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10096232 eV

  energy without entropy =    -2090.10096232  energy(sigma->0) =    -2090.10096232
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2023: real time      0.2035
    SETDIJ:  cpu time      2.6796: real time      2.6911
    TRIAL :  cpu time    290.7185: real time    292.1584
    CORREC:  cpu time    326.7430: real time    328.3597
    CHARGE:  cpu time      1.2452: real time      1.2512
    --------------------------------------------
      LOOP:  cpu time    621.5897: real time    624.6774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779065E-05  (-0.5546593E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159349 magnetization       3.7737148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.39713597
  -Hartree energ DENC   =    -27069.63645147
  -exchange      EXHF   =      4802.80628835
  -V(xc)+E(xc)   XCENC  =      1968.66353536
  PAW double counting   =    318992.78122103  -318115.18779325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90834723
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10096410 eV

  energy without entropy =    -2090.10096410  energy(sigma->0) =    -2090.10096410
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2012: real time      0.2023
    SETDIJ:  cpu time      2.6833: real time      2.6947
    TRIAL :  cpu time    285.4123: real time    286.7970
    CORREC:  cpu time    287.2291: real time    288.6220
    EDDIAG:  cpu time    283.1530: real time    284.5150
    CHARGE:  cpu time      0.1750: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time    858.9145: real time    863.0697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5544634E-06  (-0.2201545E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159378 magnetization       3.7737150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.39713597
  -Hartree energ DENC   =    -27069.63675263
  -exchange      EXHF   =      4802.80640632
  -V(xc)+E(xc)   XCENC  =      1968.66355427
  PAW double counting   =    318992.87278434  -318115.27939948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90807609
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10096465 eV

  energy without entropy =    -2090.10096465  energy(sigma->0) =    -2090.10096465
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9201


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2431       2  -5.0956       3  -5.3182       4  -5.1157       5  -5.1442
       6  -5.1410       7  -5.1880       8  -5.1633       9  -5.1570      10  -5.1608
      11  -5.2944      12  -5.1098      13  -5.1635      14  -5.2348      15  -5.1366
      16  -5.1511      17 -70.6560      18 -70.7737      19 -70.7214      20 -70.7576
      21 -70.7359      22 -70.7334      23 -70.7193      24 -70.7601      25 -70.7105
      26 -71.0881      27 -70.7654      28 -70.7310      29 -70.7543      30 -70.7694
      31 -70.8279      32 -81.9797      33 -82.0589      34 -82.0760      35 -82.1274
      36 -81.9954      37 -81.9853      38 -82.0233      39 -82.0218      40 -82.2829
      41 -81.9866      42 -82.0345      43 -81.9710      44 -82.1373      45 -81.9727
      46 -82.0091      47 -81.9624      48 -81.9681      49 -82.2409      50 -81.9922
      51 -82.0074      52 -81.9788      53 -81.9881      54 -81.9795      55 -81.9736
      56 -82.0236      57 -81.9728      58 -82.3064      59 -82.0150      60 -82.0522
      61 -81.9607      62 -82.0585      63 -81.9632      64 -81.9358      65 -81.6685
      66 -81.6694      67 -81.6421      68 -81.6415      69 -81.6726      70 -81.6407
      71 -81.6172      72 -81.6635      73 -81.5926      74 -82.9191      75 -81.6324
      76 -81.6558      77 -81.6232      78 -81.7087      79 -81.6311      80 -63.5423
      81 -63.4127      82 -63.4280      83 -63.4075      84 -63.9784      85 -63.4052
      86 -63.4463      87 -63.3812      88 -63.4134      89 -63.4487      90 -63.4563
      91 -63.5074      92 -63.4393      93 -63.3918      94 -63.5516      95 -63.4514
      96 -64.3966      97 -64.3656      98 -64.2682      99 -64.2385     100 -64.2410
     101 -64.2793     102 -64.2418     103 -64.2291     104 -64.2713     105 -64.2125
     106 -65.0618     107 -64.2462     108 -64.2725     109 -64.2296     110 -64.3428
     111 -64.2281     112 -63.3188     113 -64.1000     114 -63.3162     115 -63.3399
     116 -63.3334     117 -63.3591     118 -63.3206     119 -63.3205     120 -63.3319
     121 -63.3275     122 -63.4933     123 -63.4542     124 -63.4070     125 -63.2974
     126 -63.4258     127 -63.3137     128 -64.3525     129 -64.2139     130 -64.1443
     131 -64.1574     132 -64.1388     133 -64.1661     134 -64.1408     135 -64.1091
     136 -64.1572     137 -64.0940     138 -64.9541     139 -64.1291     140 -64.1525
     141 -64.1040     142 -64.2701     143 -64.1145     144 -63.9390     145 -63.0834
     146 -63.1611     147 -63.0819     148 -63.1204     149 -63.1005     150 -63.1118
     151 -63.0762     152 -63.1271     153 -63.0578     154 -64.2479     155 -63.0990
     156 -63.1048     157 -63.0986     158 -63.1597     159 -63.1151     160 -64.1504
     161 -64.3218     162 -64.1895     163 -64.1851     164 -64.1278     165 -64.1502
     166 -64.1530     167 -64.1495     168 -64.2906     169 -64.1223     170 -64.2955
     171 -64.1394     172 -64.2606     173 -64.1268     174 -64.1734     175 -64.1033
     176 -63.1314     177 -63.0517     178 -66.8790     179 -63.0978     180 -63.0990
     181 -63.0704     182 -63.1687     183 -63.0901     184 -63.4038     185 -63.1394
     186 -63.1364     187 -63.0710     188 -63.0927     189 -63.1558     190 -63.0827
     191 -63.0992     192 -64.2644     193 -64.2146     194 -64.4387     195 -64.2692
     196 -64.2480     197 -64.1971     198 -64.2983     199 -64.2170     200 -64.2255
     201 -64.4896     202 -64.2187     203 -64.2222     204 -64.2126     205 -64.3040
     206 -64.2005     207 -64.2162     208 -42.8183



 E-fermi :  -1.5044     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8970512691

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6810      1.00000
      2     -23.8255      1.00000
      3     -23.7277      1.00000
      4     -23.7117      1.00000
      5     -23.7046      1.00000
      6     -23.6432      1.00000
      7     -23.5778      1.00000
      8     -23.5478      1.00000
      9     -23.5043      1.00000
     10     -23.4551      1.00000
     11     -23.3449      1.00000
     12     -23.3299      1.00000
     13     -23.2990      1.00000
     14     -23.2526      1.00000
     15     -23.2288      1.00000
     16     -23.2246      1.00000
     17     -23.1835      1.00000
     18     -23.1720      1.00000
     19     -23.0699      1.00000
     20     -23.0252      1.00000
     21     -23.0096      1.00000
     22     -22.9984      1.00000
     23     -22.9759      1.00000
     24     -22.9531      1.00000
     25     -22.9478      1.00000
     26     -22.9394      1.00000
     27     -22.9244      1.00000
     28     -22.9035      1.00000
     29     -22.8841      1.00000
     30     -22.6905      1.00000
     31     -22.5910      1.00000
     32     -22.5817      1.00000
     33     -22.5601      1.00000
     34     -22.4909      1.00000
     35     -22.4523      1.00000
     36     -22.3789      1.00000
     37     -22.3739      1.00000
     38     -22.3422      1.00000
     39     -22.3184      1.00000
     40     -22.2967      1.00000
     41     -22.2952      1.00000
     42     -22.2839      1.00000
     43     -22.2728      1.00000
     44     -22.2477      1.00000
     45     -22.2171      1.00000
     46     -22.1150      1.00000
     47     -22.0735      1.00000
     48     -21.9509      1.00000
     49     -21.8986      1.00000
     50     -21.8838      1.00000
     51     -21.8689      1.00000
     52     -21.8563      1.00000
     53     -21.8488      1.00000
     54     -21.8210      1.00000
     55     -21.8136      1.00000
     56     -21.8073      1.00000
     57     -21.7883      1.00000
     58     -21.7858      1.00000
     59     -21.7823      1.00000
     60     -21.7750      1.00000
     61     -21.7718      1.00000
     62     -21.7709      1.00000
     63     -21.7655      1.00000
     64     -21.7644      1.00000
     65     -21.7516      1.00000
     66     -21.7495      1.00000
     67     -21.7402      1.00000
     68     -21.6743      1.00000
     69     -21.6455      1.00000
     70     -21.6144      1.00000
     71     -21.4966      1.00000
     72     -21.4835      1.00000
     73     -21.4735      1.00000
     74     -21.4333      1.00000
     75     -21.4187      1.00000
     76     -21.3945      1.00000
     77     -21.3816      1.00000
     78     -21.3682      1.00000
     79     -21.3417      1.00000
     80     -21.3377      1.00000
     81     -21.3247      1.00000
     82     -21.3155      1.00000
     83     -21.3033      1.00000
     84     -21.2871      1.00000
     85     -21.2129      1.00000
     86     -21.1765      1.00000
     87     -21.1135      1.00000
     88     -21.1006      1.00000
     89     -21.0912      1.00000
     90     -21.0836      1.00000
     91     -21.0662      1.00000
     92     -21.0571      1.00000
     93     -21.0430      1.00000
     94     -21.0207      1.00000
     95     -21.0174      1.00000
     96     -21.0046      1.00000
     97     -21.0009      1.00000
     98     -20.9811      1.00000
     99     -20.9721      1.00000
    100     -20.9601      1.00000
    101     -20.9544      1.00000
    102     -20.9460      1.00000
    103     -20.9389      1.00000
    104     -20.9309      1.00000
    105     -20.9230      1.00000
    106     -20.9161      1.00000
    107     -20.9114      1.00000
    108     -20.8961      1.00000
    109     -20.8937      1.00000
    110     -20.8916      1.00000
    111     -20.8868      1.00000
    112     -20.8806      1.00000
    113     -20.8501      1.00000
    114     -20.8425      1.00000
    115     -20.7473      1.00000
    116     -20.7365      1.00000
    117     -20.7306      1.00000
    118     -20.7169      1.00000
    119     -20.6930      1.00000
    120     -20.6856      1.00000
    121     -20.6632      1.00000
    122     -20.5666      1.00000
    123     -20.5599      1.00000
    124     -20.5474      1.00000
    125     -20.5386      1.00000
    126     -20.5237      1.00000
    127     -20.5088      1.00000
    128     -20.4880      1.00000
    129     -13.6148      1.00000
    130     -13.5787      1.00000
    131     -13.5677      1.00000
    132     -13.5501      1.00000
    133     -13.5485      1.00000
    134     -13.5187      1.00000
    135     -13.5180      1.00000
    136     -13.5090      1.00000
    137     -13.4934      1.00000
    138     -13.4925      1.00000
    139     -13.4885      1.00000
    140     -13.4622      1.00000
    141     -13.4535      1.00000
    142     -13.4500      1.00000
    143     -13.4484      1.00000
    144     -13.4444      1.00000
    145     -13.4425      1.00000
    146     -13.4380      1.00000
    147     -13.4298      1.00000
    148     -13.4243      1.00000
    149     -13.4217      1.00000
    150     -13.4207      1.00000
    151     -13.4198      1.00000
    152     -13.4191      1.00000
    153     -13.4156      1.00000
    154     -13.4099      1.00000
    155     -13.4030      1.00000
    156     -13.3999      1.00000
    157     -13.3973      1.00000
    158     -13.3965      1.00000
    159     -13.3957      1.00000
    160     -13.3920      1.00000
    161     -13.3879      1.00000
    162     -13.3771      1.00000
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    164     -13.3741      1.00000
    165     -13.3676      1.00000
    166     -13.3666      1.00000
    167     -13.3658      1.00000
    168     -13.3635      1.00000
    169     -13.3570      1.00000
    170     -13.3565      1.00000
    171     -13.3512      1.00000
    172     -13.3459      1.00000
    173     -13.3439      1.00000
    174     -13.3242      1.00000
    175     -13.3165      1.00000
    176     -13.3060      1.00000
    177     -11.7204      1.00000
    178     -11.4836      1.00000
    179     -11.4114      1.00000
    180     -11.3089      1.00000
    181     -11.1036      1.00000
    182     -11.0399      1.00000
    183     -10.9009      1.00000
    184     -10.8969      1.00000
    185     -10.7987      1.00000
    186     -10.7667      1.00000
    187     -10.7360      1.00000
    188     -10.6843      1.00000
    189     -10.6300      1.00000
    190     -10.6153      1.00000
    191     -10.5793      1.00000
    192     -10.4904      1.00000
    193     -10.3165      1.00000
    194     -10.1919      1.00000
    195     -10.1361      1.00000
    196     -10.1035      1.00000
    197     -10.0744      1.00000
    198     -10.0293      1.00000
    199     -10.0055      1.00000
    200      -9.9705      1.00000
    201      -9.8905      1.00000
    202      -9.8453      1.00000
    203      -9.8050      1.00000
    204      -9.7781      1.00000
    205      -9.7216      1.00000
    206      -9.5881      1.00000
    207      -9.4911      1.00000
    208      -9.3271      1.00000
    209      -9.2421      1.00000
    210      -9.1915      1.00000
    211      -9.0500      1.00000
    212      -8.9751      1.00000
    213      -8.9158      1.00000
    214      -8.8803      1.00000
    215      -8.8501      1.00000
    216      -8.8372      1.00000
    217      -8.8267      1.00000
    218      -8.7926      1.00000
    219      -8.7706      1.00000
    220      -8.7576      1.00000
    221      -8.6456      1.00000
    222      -8.5742      1.00000
    223      -8.5220      1.00000
    224      -8.4175      1.00000
    225      -8.3722      1.00000
    226      -8.2368      1.00000
    227      -8.2222      1.00000
    228      -8.1804      1.00000
    229      -8.1181      1.00000
    230      -8.0649      1.00000
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    232      -7.9812      1.00000
    233      -7.9734      1.00000
    234      -7.9366      1.00000
    235      -7.9174      1.00000
    236      -7.9133      1.00000
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    238      -7.8724      1.00000
    239      -7.8624      1.00000
    240      -7.8318      1.00000
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    244      -7.7627      1.00000
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    246      -7.7177      1.00000
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    254      -7.5064      1.00000
    255      -7.4785      1.00000
    256      -7.4505      1.00000
    257      -7.4431      1.00000
    258      -7.3975      1.00000
    259      -7.3636      1.00000
    260      -7.3258      1.00000
    261      -7.3132      1.00000
    262      -7.2748      1.00000
    263      -6.9747      1.00000
    264      -6.8798      1.00000
    265      -6.8531      1.00000
    266      -6.8159      1.00000
    267      -6.7841      1.00000
    268      -6.7723      1.00000
    269      -6.7592      1.00000
    270      -6.7371      1.00000
    271      -6.7192      1.00000
    272      -6.7155      1.00000
    273      -6.7117      1.00000
    274      -6.6976      1.00000
    275      -6.6593      1.00000
    276      -6.6430      1.00000
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    289      -6.3569      1.00000
    290      -6.3482      1.00000
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    300      -6.1544      1.00000
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    554      -1.9776      1.00000
    555      -1.9469      1.00000
    556      -1.9293      1.00000
    557      -1.9207      1.00000
    558      -1.9146      1.00000
    559      -1.8956      1.00000
    560      -1.8854      1.00000
    561      -1.8735      1.00000
    562      -1.8504      1.00000
    563      -1.8229      1.00000
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    565      -1.7773      1.00000
    566       5.6194      1.00000
    567       6.7942      0.00000
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    569       7.0368      0.00000
    570       7.0656      0.00000
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    572       7.1780      0.00000
    573       7.2247      0.00000
    574       7.2420      0.00000
    575       7.3674      0.00000
    576       7.4324      0.00000
    577       7.4753      0.00000
    578       7.5069      0.00000
    579       7.8784      0.00000
    580       8.1291      0.00000
    581       8.2293      0.00000
    582       8.2866      0.00000
    583       8.3191      0.00000
    584       8.3620      0.00000
    585       8.3866      0.00000
    586       8.4033      0.00000
    587       8.4605      0.00000
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    597       8.9487      0.00000
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    600       9.0593      0.00000
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    610       9.2918      0.00000
    611       9.3174      0.00000
    612       9.3353      0.00000
    613       9.3483      0.00000
    614       9.3586      0.00000
    615       9.3781      0.00000
    616       9.3997      0.00000
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    619       9.4513      0.00000
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    638       9.8204      0.00000
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    643       9.9407      0.00000
    644       9.9478      0.00000
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    678      10.6740      0.00000
    679      10.7037      0.00000
    680      10.7190      0.00000
 Fermi energy:        -1.5043645171

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7136      1.00000
      3     -23.7071      1.00000
      4     -23.6929      1.00000
      5     -23.6385      1.00000
      6     -23.5731      1.00000
      7     -23.5633      1.00000
      8     -23.5415      1.00000
      9     -23.4989      1.00000
     10     -23.3202      1.00000
     11     -23.3061      1.00000
     12     -23.2868      1.00000
     13     -23.2443      1.00000
     14     -23.2233      1.00000
     15     -23.2173      1.00000
     16     -23.1788      1.00000
     17     -23.1550      1.00000
     18     -23.0832      1.00000
     19     -23.0066      1.00000
     20     -22.9978      1.00000
     21     -22.9860      1.00000
     22     -22.9615      1.00000
     23     -22.9465      1.00000
     24     -22.9380      1.00000
     25     -22.9342      1.00000
     26     -22.9188      1.00000
     27     -22.8985      1.00000
     28     -22.8791      1.00000
     29     -22.7359      1.00000
     30     -22.5670      1.00000
     31     -22.5577      1.00000
     32     -22.5451      1.00000
     33     -22.4856      1.00000
     34     -22.4467      1.00000
     35     -22.3720      1.00000
     36     -22.3662      1.00000
     37     -22.3281      1.00000
     38     -22.3106      1.00000
     39     -22.2902      1.00000
     40     -22.2845      1.00000
     41     -22.2702      1.00000
     42     -22.2574      1.00000
     43     -22.2422      1.00000
     44     -22.2113      1.00000
     45     -22.0916      1.00000
     46     -22.0545      1.00000
     47     -21.9381      1.00000
     48     -21.8877      1.00000
     49     -21.8745      1.00000
     50     -21.8596      1.00000
     51     -21.8479      1.00000
     52     -21.8399      1.00000
     53     -21.8103      1.00000
     54     -21.8013      1.00000
     55     -21.7831      1.00000
     56     -21.7799      1.00000
     57     -21.7771      1.00000
     58     -21.7694      1.00000
     59     -21.7665      1.00000
     60     -21.7662      1.00000
     61     -21.7602      1.00000
     62     -21.7596      1.00000
     63     -21.7466      1.00000
     64     -21.7447      1.00000
     65     -21.7350      1.00000
     66     -21.6726      1.00000
     67     -21.6153      1.00000
     68     -21.4987      1.00000
     69     -21.4914      1.00000
     70     -21.4772      1.00000
     71     -21.4319      1.00000
     72     -21.4267      1.00000
     73     -21.4007      1.00000
     74     -21.3782      1.00000
     75     -21.3692      1.00000
     76     -21.3456      1.00000
     77     -21.3369      1.00000
     78     -21.3174      1.00000
     79     -21.3112      1.00000
     80     -21.2976      1.00000
     81     -21.2842      1.00000
     82     -21.2625      1.00000
     83     -21.2428      1.00000
     84     -21.2188      1.00000
     85     -21.1617      1.00000
     86     -21.1411      1.00000
     87     -21.0944      1.00000
     88     -21.0908      1.00000
     89     -21.0820      1.00000
     90     -21.0588      1.00000
     91     -21.0546      1.00000
     92     -21.0507      1.00000
     93     -21.0136      1.00000
     94     -21.0115      1.00000
     95     -20.9987      1.00000
     96     -20.9959      1.00000
     97     -20.9756      1.00000
     98     -20.9651      1.00000
     99     -20.9542      1.00000
    100     -20.9525      1.00000
    101     -20.9408      1.00000
    102     -20.9343      1.00000
    103     -20.9260      1.00000
    104     -20.9201      1.00000
    105     -20.9123      1.00000
    106     -20.9064      1.00000
    107     -20.8920      1.00000
    108     -20.8893      1.00000
    109     -20.8877      1.00000
    110     -20.8819      1.00000
    111     -20.8776      1.00000
    112     -20.8733      1.00000
    113     -20.8448      1.00000
    114     -20.8375      1.00000
    115     -20.7414      1.00000
    116     -20.7312      1.00000
    117     -20.7252      1.00000
    118     -20.7121      1.00000
    119     -20.6880      1.00000
    120     -20.6805      1.00000
    121     -20.6584      1.00000
    122     -20.5614      1.00000
    123     -20.5545      1.00000
    124     -20.5421      1.00000
    125     -20.5340      1.00000
    126     -20.5189      1.00000
    127     -20.5037      1.00000
    128     -20.4834      1.00000
    129     -13.6100      1.00000
    130     -13.5745      1.00000
    131     -13.5633      1.00000
    132     -13.5461      1.00000
    133     -13.5439      1.00000
    134     -13.5142      1.00000
    135     -13.5140      1.00000
    136     -13.5055      1.00000
    137     -13.4900      1.00000
    138     -13.4884      1.00000
    139     -13.4848      1.00000
    140     -13.4574      1.00000
    141     -13.4500      1.00000
    142     -13.4470      1.00000
    143     -13.4458      1.00000
    144     -13.4413      1.00000
    145     -13.4396      1.00000
    146     -13.4350      1.00000
    147     -13.4273      1.00000
    148     -13.4217      1.00000
    149     -13.4193      1.00000
    150     -13.4183      1.00000
    151     -13.4171      1.00000
    152     -13.4165      1.00000
    153     -13.4131      1.00000
    154     -13.4074      1.00000
    155     -13.4007      1.00000
    156     -13.3975      1.00000
    157     -13.3950      1.00000
    158     -13.3941      1.00000
    159     -13.3936      1.00000
    160     -13.3887      1.00000
    161     -13.3857      1.00000
    162     -13.3748      1.00000
    163     -13.3734      1.00000
    164     -13.3715      1.00000
    165     -13.3651      1.00000
    166     -13.3641      1.00000
    167     -13.3635      1.00000
    168     -13.3613      1.00000
    169     -13.3548      1.00000
    170     -13.3543      1.00000
    171     -13.3489      1.00000
    172     -13.3438      1.00000
    173     -13.3417      1.00000
    174     -13.3221      1.00000
    175     -13.3144      1.00000
    176     -13.3038      1.00000
    177     -11.6736      1.00000
    178     -11.4559      1.00000
    179     -11.3836      1.00000
    180     -11.2958      1.00000
    181     -11.0396      1.00000
    182     -10.9734      1.00000
    183     -10.8919      1.00000
    184     -10.8452      1.00000
    185     -10.7628      1.00000
    186     -10.7471      1.00000
    187     -10.6931      1.00000
    188     -10.6539      1.00000
    189     -10.6219      1.00000
    190     -10.5889      1.00000
    191     -10.5503      1.00000
    192     -10.4648      1.00000
    193     -10.2110      1.00000
    194     -10.1276      1.00000
    195     -10.1079      1.00000
    196     -10.0549      1.00000
    197     -10.0282      1.00000
    198      -9.9828      1.00000
    199      -9.9590      1.00000
    200      -9.8825      1.00000
    201      -9.8516      1.00000
    202      -9.8027      1.00000
    203      -9.7738      1.00000
    204      -9.7165      1.00000
    205      -9.2597      1.00000
    206      -9.1209      1.00000
    207      -8.9959      1.00000
    208      -8.9381      1.00000
    209      -8.9014      1.00000
    210      -8.8492      1.00000
    211      -8.8400      1.00000
    212      -8.8221      1.00000
    213      -8.8016      1.00000
    214      -8.7872      1.00000
    215      -8.7663      1.00000
    216      -8.6739      1.00000
    217      -8.5766      1.00000
    218      -8.4679      1.00000
    219      -8.4088      1.00000
    220      -8.3812      1.00000
    221      -8.2570      1.00000
    222      -8.1982      1.00000
    223      -8.1467      1.00000
    224      -8.0361      1.00000
    225      -8.0016      1.00000
    226      -7.9949      1.00000
    227      -7.9692      1.00000
    228      -7.9436      1.00000
    229      -7.9321      1.00000
    230      -7.9130      1.00000
    231      -7.9055      1.00000
    232      -7.8964      1.00000
    233      -7.8432      1.00000
    234      -7.8406      1.00000
    235      -7.8278      1.00000
    236      -7.8059      1.00000
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    238      -7.7583      1.00000
    239      -7.7515      1.00000
    240      -7.7188      1.00000
    241      -7.7139      1.00000
    242      -7.6799      1.00000
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    244      -7.6437      1.00000
    245      -7.5892      1.00000
    246      -7.5403      1.00000
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    248      -7.5177      1.00000
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    250      -7.4598      1.00000
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    252      -7.4053      1.00000
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    254      -7.3498      1.00000
    255      -7.3172      1.00000
    256      -7.3116      1.00000
    257      -7.2418      1.00000
    258      -6.9563      1.00000
    259      -6.8736      1.00000
    260      -6.8442      1.00000
    261      -6.8356      1.00000
    262      -6.7874      1.00000
    263      -6.7676      1.00000
    264      -6.7573      1.00000
    265      -6.7453      1.00000
    266      -6.7195      1.00000
    267      -6.7135      1.00000
    268      -6.6977      1.00000
    269      -6.6924      1.00000
    270      -6.6572      1.00000
    271      -6.6448      1.00000
    272      -6.6030      1.00000
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    300      -6.0534      1.00000
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    304      -5.9919      1.00000
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    459      -3.2469      1.00000
    460      -3.2459      1.00000
    461      -3.2398      1.00000
    462      -3.2237      1.00000
    463      -3.2134      1.00000
    464      -3.2031      1.00000
    465      -3.1985      1.00000
    466      -3.1900      1.00000
    467      -3.1666      1.00000
    468      -3.1533      1.00000
    469      -3.1464      1.00000
    470      -3.1292      1.00000
    471      -3.1112      1.00000
    472      -3.1034      1.00000
    473      -3.0881      1.00000
    474      -3.0713      1.00000
    475      -3.0683      1.00000
    476      -3.0544      1.00000
    477      -3.0316      1.00000
    478      -3.0296      1.00000
    479      -3.0250      1.00000
    480      -3.0122      1.00000
    481      -3.0110      1.00000
    482      -2.9986      1.00000
    483      -2.9958      1.00000
    484      -2.9748      1.00000
    485      -2.9653      1.00000
    486      -2.9367      1.00000
    487      -2.9344      1.00000
    488      -2.9182      1.00000
    489      -2.9102      1.00000
    490      -2.8961      1.00000
    491      -2.8670      1.00000
    492      -2.8585      1.00000
    493      -2.8538      1.00000
    494      -2.8403      1.00000
    495      -2.8291      1.00000
    496      -2.8228      1.00000
    497      -2.8198      1.00000
    498      -2.8043      1.00000
    499      -2.7959      1.00000
    500      -2.7773      1.00000
    501      -2.7671      1.00000
    502      -2.7485      1.00000
    503      -2.7357      1.00000
    504      -2.7284      1.00000
    505      -2.7192      1.00000
    506      -2.7107      1.00000
    507      -2.7022      1.00000
    508      -2.6869      1.00000
    509      -2.6787      1.00000
    510      -2.6636      1.00000
    511      -2.6579      1.00000
    512      -2.6498      1.00000
    513      -2.6398      1.00000
    514      -2.6066      1.00000
    515      -2.5884      1.00000
    516      -2.5660      1.00000
    517      -2.5611      1.00000
    518      -2.5567      1.00000
    519      -2.5414      1.00000
    520      -2.5340      1.00000
    521      -2.5179      1.00000
    522      -2.5035      1.00000
    523      -2.4984      1.00000
    524      -2.4839      1.00000
    525      -2.4732      1.00000
    526      -2.4669      1.00000
    527      -2.4583      1.00000
    528      -2.4401      1.00000
    529      -2.4202      1.00000
    530      -2.4041      1.00000
    531      -2.3926      1.00000
    532      -2.3873      1.00000
    533      -2.3857      1.00000
    534      -2.3371      1.00000
    535      -2.3260      1.00000
    536      -2.3118      1.00000
    537      -2.2834      1.00000
    538      -2.2791      1.00000
    539      -2.2590      1.00000
    540      -2.2102      1.00000
    541      -2.1983      1.00000
    542      -2.1521      1.00000
    543      -2.1468      1.00000
    544      -2.1051      1.00000
    545      -2.0863      1.00000
    546      -2.0288      1.00000
    547      -2.0103      1.00000
    548      -1.9756      1.00000
    549      -1.9448      1.00000
    550      -1.9269      1.00000
    551      -1.9191      1.00000
    552      -1.9127      1.00000
    553      -1.8938      1.00000
    554      -1.8835      1.00000
    555      -1.8720      1.00000
    556      -1.8489      1.00000
    557      -1.8214      1.00000
    558      -1.7941      1.00000
    559      -1.7755      1.00000
    560       0.5937      0.00000
    561       3.6568      0.00000
    562       3.8499      0.00000
    563       3.9723      0.00000
    564       4.4678      0.00000
    565       4.6343      0.00000
    566       5.8010      0.00000
    567       6.9663      0.00000
    568       7.0950      0.00000
    569       7.1223      0.00000
    570       7.1337      0.00000
    571       7.2077      0.00000
    572       7.2296      0.00000
    573       7.3082      0.00000
    574       7.3224      0.00000
    575       7.4289      0.00000
    576       7.4980      0.00000
    577       7.5244      0.00000
    578       7.5505      0.00000
    579       7.8948      0.00000
    580       8.2182      0.00000
    581       8.3074      0.00000
    582       8.3377      0.00000
    583       8.3620      0.00000
    584       8.3994      0.00000
    585       8.4121      0.00000
    586       8.4345      0.00000
    587       8.5074      0.00000
    588       8.5254      0.00000
    589       8.5563      0.00000
    590       8.6140      0.00000
    591       8.6519      0.00000
    592       8.7150      0.00000
    593       8.8150      0.00000
    594       8.8338      0.00000
    595       8.8487      0.00000
    596       8.9372      0.00000
    597       8.9709      0.00000
    598       9.0218      0.00000
    599       9.0793      0.00000
    600       9.0965      0.00000
    601       9.1496      0.00000
    602       9.1823      0.00000
    603       9.1981      0.00000
    604       9.2324      0.00000
    605       9.2436      0.00000
    606       9.2593      0.00000
    607       9.2745      0.00000
    608       9.2758      0.00000
    609       9.3115      0.00000
    610       9.3326      0.00000
    611       9.3501      0.00000
    612       9.3645      0.00000
    613       9.3711      0.00000
    614       9.3941      0.00000
    615       9.4116      0.00000
    616       9.4185      0.00000
    617       9.4552      0.00000
    618       9.4654      0.00000
    619       9.4709      0.00000
    620       9.5072      0.00000
    621       9.5288      0.00000
    622       9.5736      0.00000
    623       9.5828      0.00000
    624       9.6047      0.00000
    625       9.6572      0.00000
    626       9.6618      0.00000
    627       9.6749      0.00000
    628       9.7054      0.00000
    629       9.7215      0.00000
    630       9.7476      0.00000
    631       9.7660      0.00000
    632       9.7705      0.00000
    633       9.7905      0.00000
    634       9.8026      0.00000
    635       9.8070      0.00000
    636       9.8136      0.00000
    637       9.8172      0.00000
    638       9.8402      0.00000
    639       9.8487      0.00000
    640       9.8600      0.00000
    641       9.8955      0.00000
    642       9.9166      0.00000
    643       9.9538      0.00000
    644       9.9632      0.00000
    645       9.9879      0.00000
    646      10.0279      0.00000
    647      10.0594      0.00000
    648      10.0780      0.00000
    649      10.1040      0.00000
    650      10.1202      0.00000
    651      10.1537      0.00000
    652      10.1783      0.00000
    653      10.1990      0.00000
    654      10.2253      0.00000
    655      10.2340      0.00000
    656      10.2484      0.00000
    657      10.2904      0.00000
    658      10.2989      0.00000
    659      10.3177      0.00000
    660      10.3367      0.00000
    661      10.3420      0.00000
    662      10.3621      0.00000
    663      10.3720      0.00000
    664      10.3790      0.00000
    665      10.4097      0.00000
    666      10.4152      0.00000
    667      10.4756      0.00000
    668      10.5067      0.00000
    669      10.5241      0.00000
    670      10.5299      0.00000
    671      10.5524      0.00000
    672      10.5732      0.00000
    673      10.5772      0.00000
    674      10.5904      0.00000
    675      10.5972      0.00000
    676      10.6338      0.00000
    677      10.6652      0.00000
    678      10.6886      0.00000
    679      10.7075      0.00000
    680      10.7318      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
-14.273  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.539   0.047  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.815  -0.081   0.137   0.838   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.539  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.014  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.665   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.689
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.028   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.346   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.126 628.337   6.279 873.743



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    517.2516: real time    519.6038
    FORNL :  cpu time      0.8112: real time      0.8148
    STRESS:  cpu time      2.4534: real time      2.4643
    FORCOR:  cpu time      0.1969: real time      0.1978
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.08140-13354.43903-14537.53833   287.80598  -262.14233   848.03755
  Hartree  8687.50262  9735.44721  8646.68759   178.97079  -189.60849   689.38908
  E(xc)   -3262.52227 -3258.47964 -3261.69451    -0.92825     0.10903     0.37673
  Local   -9993.28764-12205.80074 -9916.78352  -461.00205   451.84480 -1537.08113
  n-local  -527.49892  -577.45758  -540.92221    13.06473    -2.19825    -4.55025
  augment   651.10399   657.08376   651.04497    -4.08278     0.32725    -0.33800
  Kinetic 19632.17872 19646.18099 19617.32783   -11.50678    12.24472     2.41001
  Fock    -3084.92622 -3081.99072 -3084.67593    -0.07218    -1.04815     0.53167
  -------------------------------------------------------------------------------------
  Total     -38.31074   -42.23537   -29.33375     2.24945     9.52858    -1.22435
  in kB     -20.25262   -22.32734   -15.50701     1.18915     5.03720    -0.64724
  external pressure =      -19.36 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
 -----------------------------------------------------------------------------------------------
   0.453E+01 -.531E+01 0.232E+02   -.497E+01 0.556E+01 -.228E+02   0.318E+00 -.180E+00 -.303E+00
   0.173E+01 -.105E+02 0.242E+02   -.206E+01 0.101E+02 -.237E+02   0.244E+00 0.240E+00 -.369E+00
   0.265E+02 -.978E+01 0.315E+02   -.261E+02 0.861E+01 -.309E+02   -.362E+00 0.865E+00 -.409E+00
   0.472E+01 -.824E+01 0.285E+02   -.497E+01 0.790E+01 -.281E+02   0.185E+00 0.254E+00 -.351E+00
   0.404E+01 -.607E+01 0.278E+02   -.432E+01 0.582E+01 -.273E+02   0.208E+00 0.182E+00 -.386E+00
   0.710E+01 -.715E+01 0.232E+02   -.735E+01 0.687E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.124E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.530E+00 0.337E+00 -.451E+00
   0.290E+01 -.128E+01 0.193E+02   -.327E+01 0.107E+01 -.190E+02   0.271E+00 0.153E+00 -.229E+00
   -.458E+01 0.137E+02 -.286E+02   0.473E+01 -.131E+02 0.280E+02   -.110E+00 -.416E+00 0.419E+00
   -.582E+01 0.494E+01 -.206E+02   0.605E+01 -.468E+01 0.203E+02   -.169E+00 -.189E+00 0.241E+00
   -.626E+00 -.135E+02 -.371E+02   0.108E+01 0.130E+02 0.362E+02   -.330E+00 0.384E+00 0.690E+00
   -.384E+01 0.555E+01 -.251E+02   0.418E+01 -.527E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.330E+01 0.874E+01 -.262E+02   0.370E+01 -.836E+01 0.256E+02   -.299E+00 -.285E+00 0.404E+00
   -.615E+01 0.160E+01 -.335E+02   0.660E+01 -.164E+01 0.333E+02   -.328E+00 0.219E-01 0.971E-01
   -.315E+01 0.597E+01 -.275E+02   0.351E+01 -.572E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.478E+01 0.431E+01 -.275E+02   0.505E+01 -.403E+01 0.270E+02   -.197E+00 -.205E+00 0.329E+00
   -.140E+02 -.124E+01 -.483E+01   0.131E+02 0.110E+01 0.411E+01   0.950E+00 0.163E+00 0.748E+00
   -.107E+02 -.715E+01 -.698E+01   0.991E+01 0.648E+01 0.622E+01   0.794E+00 0.732E+00 0.792E+00
   -.118E+02 -.789E+01 -.528E+01   0.111E+02 0.714E+01 0.447E+01   0.759E+00 0.811E+00 0.832E+00
   -.113E+02 -.877E+01 -.370E+01   0.109E+02 0.814E+01 0.306E+01   0.425E+00 0.693E+00 0.668E+00
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   0.128E+02 0.124E+02 -.148E+03   -.182E+02 -.136E+02 0.173E+03   0.441E+01 0.900E+00 -.202E+02
   -.308E+01 -.111E+02 0.154E+03   0.885E+01 0.124E+02 -.179E+03   -.468E+01 -.109E+01 0.205E+02
   -.111E+02 -.772E+01 0.146E+03   0.163E+02 0.862E+01 -.171E+03   -.414E+01 -.720E+00 0.203E+02
   -.154E+02 -.920E+01 0.148E+03   0.214E+02 0.893E+01 -.173E+03   -.485E+01 0.235E+00 0.203E+02
   -.127E+02 -.930E+01 0.147E+03   0.182E+02 0.974E+01 -.172E+03   -.447E+01 -.350E+00 0.202E+02
   -.257E+02 -.195E+02 0.154E+03   0.301E+02 0.210E+02 -.179E+03   -.357E+01 -.121E+01 0.204E+02
   -.119E+02 -.711E+01 0.143E+03   0.168E+02 0.798E+01 -.168E+03   -.402E+01 -.694E+00 0.202E+02
   -.143E+02 -.494E+01 0.149E+03   0.196E+02 0.545E+01 -.174E+03   -.429E+01 -.412E+00 0.202E+02
   -.144E+02 -.906E+01 0.147E+03   0.197E+02 0.969E+01 -.172E+03   -.425E+01 -.506E+00 0.202E+02
   -.102E+03 0.389E+02 -.760E+01   0.122E+03 -.453E+02 0.111E+02   -.161E+02 0.521E+01 -.280E+01
   -.107E+03 0.382E+02 -.793E+01   0.127E+03 -.447E+02 0.116E+02   -.162E+02 0.531E+01 -.295E+01
   -.835E+02 0.983E+02 0.305E+02   0.105E+03 -.102E+03 -.273E+02   -.171E+02 0.309E+01 -.266E+01
   -.109E+03 0.449E+02 -.676E+01   0.129E+03 -.517E+02 0.106E+02   -.161E+02 0.556E+01 -.309E+01
   -.109E+03 0.418E+02 -.591E+01   0.129E+03 -.483E+02 0.939E+01   -.162E+02 0.530E+01 -.281E+01
   -.107E+03 0.400E+02 -.831E+01   0.127E+03 -.465E+02 0.117E+02   -.162E+02 0.531E+01 -.275E+01
   -.112E+03 0.408E+02 -.254E+01   0.133E+03 -.475E+02 0.601E+01   -.168E+02 0.548E+01 -.280E+01
   -.106E+03 0.448E+02 -.880E+01   0.126E+03 -.513E+02 0.121E+02   -.163E+02 0.535E+01 -.269E+01
   0.118E+03 -.426E+02 0.177E+02   -.139E+03 0.497E+02 -.209E+02   0.166E+02 -.572E+01 0.261E+01
   0.107E+03 -.348E+02 0.762E+01   -.127E+03 0.411E+02 -.113E+02   0.161E+02 -.512E+01 0.298E+01
   0.106E+03 -.421E+02 0.477E+01   -.126E+03 0.484E+02 -.811E+01   0.162E+02 -.513E+01 0.270E+01
   0.107E+03 -.425E+02 0.501E+01   -.127E+03 0.489E+02 -.848E+01   0.162E+02 -.517E+01 0.280E+01
   0.106E+03 -.433E+02 0.951E+01   -.126E+03 0.498E+02 -.130E+02   0.162E+02 -.531E+01 0.279E+01
   0.104E+03 -.384E+02 0.401E+01   -.123E+03 0.451E+02 -.782E+01   0.160E+02 -.544E+01 0.308E+01
   0.105E+03 -.413E+02 0.650E+01   -.125E+03 0.477E+02 -.101E+02   0.162E+02 -.524E+01 0.287E+01
   0.106E+03 -.440E+02 0.611E+01   -.125E+03 0.507E+02 -.100E+02   0.159E+02 -.546E+01 0.314E+01
   -.706E+02 -.541E+02 0.747E+02   0.848E+02 0.603E+02 -.886E+02   -.115E+02 -.499E+01 0.112E+02
   -.720E+02 -.495E+02 0.735E+02   0.857E+02 0.559E+02 -.871E+02   -.111E+02 -.519E+01 0.110E+02
   -.741E+02 -.451E+02 0.787E+02   0.884E+02 0.539E+02 -.922E+02   -.115E+02 -.715E+01 0.109E+02
   -.749E+02 -.482E+02 0.771E+02   0.885E+02 0.551E+02 -.905E+02   -.111E+02 -.557E+01 0.109E+02
   -.745E+02 -.531E+02 0.721E+02   0.880E+02 0.599E+02 -.851E+02   -.109E+02 -.546E+01 0.105E+02
   -.734E+02 -.485E+02 0.731E+02   0.872E+02 0.551E+02 -.867E+02   -.111E+02 -.534E+01 0.110E+02
   -.716E+02 -.450E+02 0.703E+02   0.855E+02 0.517E+02 -.832E+02   -.113E+02 -.545E+01 0.105E+02
   -.746E+02 -.469E+02 0.737E+02   0.883E+02 0.535E+02 -.873E+02   -.110E+02 -.535E+01 0.110E+02
   0.756E+02 0.483E+02 -.734E+02   -.896E+02 -.549E+02 0.870E+02   0.114E+02 0.533E+01 -.110E+02
   0.887E+02 0.469E+02 -.771E+02   -.103E+03 -.535E+02 0.904E+02   0.116E+02 0.540E+01 -.108E+02
   0.758E+02 0.474E+02 -.754E+02   -.898E+02 -.541E+02 0.889E+02   0.114E+02 0.546E+01 -.109E+02
   0.732E+02 0.497E+02 -.748E+02   -.869E+02 -.570E+02 0.886E+02   0.111E+02 0.590E+01 -.112E+02
   0.717E+02 0.480E+02 -.744E+02   -.856E+02 -.544E+02 0.878E+02   0.112E+02 0.520E+01 -.108E+02
   0.662E+02 0.441E+02 -.808E+02   -.807E+02 -.506E+02 0.952E+02   0.117E+02 0.529E+01 -.117E+02
   0.701E+02 0.463E+02 -.734E+02   -.838E+02 -.528E+02 0.866E+02   0.111E+02 0.522E+01 -.107E+02
   0.738E+02 0.499E+02 -.766E+02   -.876E+02 -.566E+02 0.903E+02   0.112E+02 0.547E+01 -.111E+02
   -.209E+02 -.158E+02 -.594E+01   0.218E+02 0.174E+02 0.676E+01   -.910E+00 -.179E+01 -.827E+00
 -----------------------------------------------------------------------------------------------
   -.101E+01 -.338E+01 0.437E+01   0.238E-12 0.281E-12 0.524E-12   0.152E+01 0.219E+01 -.380E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60475      2.75461      4.92426        -0.002895      0.002771     -0.004963
      1.61407     -1.00577     11.89439        -0.000562      0.000094      0.000776
      2.00456     10.04857      4.97942        -0.006260      0.004987     -0.000518
     -0.17616      6.50432     11.86884        -0.001963     -0.000140     -0.000082
     10.92133      2.64350      4.97682         0.000526     -0.001210      0.000557
      8.94765     -1.00232     11.84797        -0.001585      0.000106     -0.000144
      9.01145     10.07896      5.01606         0.003661      0.002958     -0.001052
      7.11832      6.52582     11.80331         0.000135     -0.002066      0.001969
     -0.09406      1.27379      1.87422         0.003993     -0.001746      0.001845
     -2.07765     -2.46079      8.83383         0.004478      0.000308     -0.001004
     -1.85944      8.62352      1.83626         0.002190      0.004378      0.003397
     -3.84807      5.08503      8.78814         0.002500      0.001412     -0.000135
      7.30247      1.24769      1.89243        -0.000676     -0.003142      0.001240
      5.32756     -2.48021      8.88552        -0.000465     -0.002314     -0.000607
      5.47636      8.72963      1.87931         0.000280     -0.000057      0.001599
      3.47539      5.08351      8.79509        -0.000016      0.000258     -0.000327
      1.87454     -5.24867     12.33855         0.001292     -0.000187     -0.000843
      2.03223      5.94814      5.46601        -0.000454      0.001559      0.000655
      0.05387      2.30165     12.34087         0.000210      0.001636     -0.000534
     11.16732     -1.59403      5.45743        -0.001099      0.000665      0.002144
      9.18077     -5.23494     12.34203         0.002385     -0.001837      0.001233
      9.35998      5.93254      5.46007        -0.000383     -0.001149     -0.000377
      7.37660      2.28586     12.34069        -0.001693     -0.001647      0.000299
     -0.29450      5.43597      1.40821         0.000053      0.000092     -0.003005
     -2.27695      1.81436      8.30070        -0.000088      0.001724     -0.000004
     -2.11638     13.01663      1.36042        -0.000331      0.001146     -0.004264
     -4.09341      9.29837      8.31212        -0.000992     -0.001828      0.001238
      7.02174      5.43759      1.42489        -0.001099     -0.001794      0.000825
      5.04462      1.78297      8.30058        -0.000327     -0.000393     -0.000148
      5.22329     12.95571      1.41666        -0.001470     -0.001230      0.000597
      3.23960      9.32066      8.29423         0.001190     -0.000634      0.000210
      3.83208      5.41008      1.16455         0.000117      0.000168      0.001106
      1.84778      1.77361      8.05129         0.000497      0.001877     -0.000429
      2.02205     12.90054      1.17809         0.002320      0.002472     -0.006039
      0.03660      9.30506      8.02338        -0.001670      0.001137      0.001515
     11.15891      5.38622      1.17436        -0.000635     -0.001270     -0.000980
      9.18704      1.74367      8.06549        -0.001384      0.001891     -0.001282
      9.34087     12.91231      1.16815        -0.001142     -0.000492     -0.001242
      7.36624      9.24540      8.07583         0.004561     -0.002317      0.003208
     -0.32111     -1.49551      5.75370        -0.000126      0.001917     -0.001634
     -2.27227     -5.16997     12.56220         0.003759      0.001753     -0.001067
     -2.09567      5.98056      5.70440        -0.000863      0.000386     -0.002034
     -4.07810      2.33402     12.58022         0.001330     -0.000247     -0.003199
      7.13164     -1.53956      5.71771         0.003079     -0.000474      0.002022
      5.05748     -5.18150     12.58353         0.002010     -0.000517     -0.000881
      5.22952      5.98234      5.71632         0.001151     -0.002656      0.000580
      3.24514      2.34344     12.58578        -0.001184     -0.001033     -0.000329
      3.78849      2.45137      1.03501        -0.000628      0.001052     -0.000903
      1.71157     -1.22695      8.04184        -0.001234      0.000122      0.001850
      1.96556      9.92897      1.07309        -0.000925      0.000858     -0.001417
     -0.02162      6.30316      7.94959        -0.005052      0.001393      0.005006
     11.10652      2.40628      1.07945        -0.000500      0.000128      0.001190
      9.16641     -1.23920      7.97855         0.002871     -0.001609      0.000986
      9.30571      9.92703      1.07651        -0.000807     -0.002287      0.002194
      7.31723      6.26827      7.95608        -0.001114     -0.001632     -0.000302
     -0.23205      1.47411      5.80841        -0.000869      0.003123     -0.001280
     -2.21819     -2.19297     12.67091         0.001402     -0.012031     -0.008612
     -2.05972      8.95621      5.81739         0.000639      0.001792      0.000016
     -4.01768      5.31253     12.67260        -0.000526     -0.001357     -0.001566
      7.08968      1.44092      5.81678         0.001309     -0.000707      0.000251
      5.09814     -2.20228     12.69115         0.001273      0.000774      0.003766
      5.30025      8.96267      5.81159        -0.007655     -0.003727      0.008874
      3.29029      5.32354     12.67566        -0.001502      0.000531     -0.002956
      3.62150     -0.15412      2.65543         0.000039     -0.003057     -0.003997
      1.63469     -3.85006      9.63589         0.001202     -0.005283      0.003628
      1.82803      7.31696      2.73528        -0.000486      0.000015      0.000147
     -0.14798      3.69884      9.61873         0.001423      0.002380      0.000457
     10.95291     -0.20673      2.74365        -0.002480      0.000851      0.000482
      8.97526     -3.85460      9.63160         0.002422     -0.000285      0.002612
      9.16263      7.31223      2.73910         0.000878     -0.003264      0.001922
      7.18088      3.65681      9.62327         0.000214     -0.000655      0.000401
     -0.09174      4.07143      4.13304        -0.002463      0.007594      0.000554
     -2.07277      0.42376     11.01393         0.000455     -0.000999     -0.000144
     -2.06550     11.53253      4.09777         0.000983      0.003050      0.000226
     -3.87132      7.92564     11.02059        -0.000491      0.002373      0.001103
      7.22324      4.05667      4.14881         0.000592     -0.001949      0.000094
      5.23825      0.41342     11.02393        -0.000975     -0.000808     -0.000578
      5.48172     11.56140      4.12176        -0.000151     -0.002135      0.003808
      3.45056      7.93526     11.01085         0.001065      0.000345     -0.000064
     -1.82308     -1.98393      5.84265         0.000874      0.001278     -0.000523
     -3.79663     -5.61577     12.70920        -0.003056     -0.000661      0.001494
     -3.62205      5.54356      5.83463         0.000908      0.001283     -0.001102
     -5.60522      1.89334     12.71635        -0.000250     -0.001314     -0.001843
      5.61106     -2.03604      5.87087         0.001787      0.003321      0.000822
      3.53712     -5.64210     12.72538         0.000660     -0.000969     -0.000293
      3.69851      5.55246      5.85000        -0.000853      0.000013     -0.000954
      1.71821      1.90630     12.73562        -0.001249     -0.001076     -0.000721
      5.35964      5.84990      1.03566        -0.000772      0.000403     -0.000213
      3.38118      2.18265      7.91322        -0.000763      0.000537     -0.001254
      3.54763     13.34160      1.06074        -0.000784     -0.000797     -0.001729
      1.57324      9.71424      7.88902         0.000889     -0.000345      0.002182
     12.68682      5.82759      1.03051        -0.001470      0.001025     -0.001128
     10.70694      2.20022      7.90851         0.001577      0.002658      0.000129
     10.86606     13.36342      1.02156        -0.003861      0.000520     -0.002756
      8.89125      9.68931      7.93685        -0.001062     -0.001161      0.001226
      3.93201      1.38993      2.25408         0.000250     -0.000730      0.000684
      1.81771     -2.25257      9.28224        -0.005076      0.002486      0.001025
      2.09305      8.88317      2.31009        -0.000739     -0.000979     -0.001526
      0.10222      5.27369      9.20230        -0.001443      0.002057      0.000456
     11.22006      1.35933      2.31745         0.000279     -0.000206     -0.000857
      9.27393     -2.29154      9.21044         0.002787      0.000053      0.001491
      9.42183      8.88117      2.31561        -0.002235      0.001452     -0.000550
      7.45061      5.21895      9.18767         0.000781     -0.002205      0.001810
     -0.35409      2.50559      4.56216        -0.001160     -0.001385      0.001765
     -2.33925     -1.14351     11.43758         0.000995      0.003857     -0.000610
     -2.23243     10.00338      4.55756         0.002526      0.004085      0.001178
     -4.14280      6.36111     11.44303        -0.000094      0.000151      0.000237
      6.96053      2.49029      4.58322         0.001940     -0.003095      0.000971
      4.97282     -1.15129     11.45798        -0.002961      0.000360      0.000773
      5.18848     10.00368      4.56540         0.002493      0.000269     -0.002817
      3.17958      6.36991     11.43701        -0.001514     -0.001786      0.000805
      5.05384      2.38242      0.08942         0.002938     -0.001059      0.001713
      2.98056     -1.42385      7.08459         0.001577     -0.003018      0.007263
      3.22404      9.87466      0.10974        -0.001185      0.001080     -0.001484
      1.24035      6.22614      6.99071         0.002071      0.002081     -0.000986
     12.36975      2.32256      0.12152         0.001743      0.000241     -0.000571
     10.40960     -1.33063      7.00003         0.003217     -0.000884      0.002655
     10.57303      9.84664      0.12386         0.000516     -0.000786     -0.001444
      8.57193      6.20917      6.98746        -0.001336     -0.001724     -0.000380
     -1.48827      1.54949      6.77079        -0.001916      0.002167     -0.001766
     -3.47528     -2.12444     13.63652        -0.003202      0.000528      0.001040
     -3.31307      9.03454      6.77513         0.000129      0.000443     -0.001140
     -5.28567      5.38466     13.62589        -0.002013     -0.001477     -0.004806
      5.81336      1.47289      6.76345        -0.000027     -0.001817      0.000524
      3.84061     -2.13701     13.65487        -0.001188     -0.002526     -0.000692
      4.03101      9.05656      6.76164         0.002859     -0.000992     -0.003020
      2.02715      5.40524     13.63347        -0.003503     -0.000642      0.001567
      4.83623     -1.09230      2.12819        -0.001947      0.001951      0.000000
      2.88566     -4.65675      8.96091        -0.001522      0.003406     -0.000017
      3.05962      6.45415      2.11206         0.000510     -0.000471      0.000111
      1.08809      2.84520      8.97875         0.000137      0.000808     -0.000449
     12.18344     -1.07864      2.12483        -0.000388     -0.001261      0.001197
     10.19706     -4.74322      9.02032        -0.004055      0.000092      0.005346
     10.39917      6.44597      2.12023        -0.001155      0.000789      0.000814
      8.41739      2.78178      9.02224        -0.000431     -0.002113      0.003418
     -1.32307      4.94309      4.74940        -0.000177      0.001251     -0.003407
     -3.30801      1.28499     11.63713         0.000479     -0.000505     -0.002191
      0.49830     -2.55053      4.82638         0.000893      0.002048     -0.003272
     -5.10137      8.80809     11.62735         0.001697      0.000196     -0.002544
      5.98919      4.92410      4.77061        -0.000517     -0.003150      0.001459
      4.00913      1.28936     11.63933        -0.000653      0.000983     -0.000874
      4.28192     12.46162      4.75581         0.000494     -0.002461      0.000994
      2.22882      8.81351     11.63331         0.003971      0.001182     -0.001658
      3.64493     -0.16193      4.26904        -0.008714     -0.005758     -0.000732
      1.75211     -3.92302     11.22377         0.001177     -0.000110      0.000386
      1.91875      7.27550      4.33530        -0.000789      0.001683     -0.000249
     -0.05427      3.63445     11.21570         0.001143      0.000837      0.000738
     11.03256     -0.25981      4.34269        -0.002002     -0.000327     -0.000068
      9.04259     -3.89773     11.22938        -0.002059     -0.000445      0.001139
      9.24394      7.26604      4.33843        -0.001324     -0.000379     -0.000946
      7.24756      3.62019     11.22250        -0.002657     -0.000703      0.000947
     -0.17158      4.10905      2.53438        -0.000064      0.000030     -0.002371
     -2.15305      0.47770      9.41610         0.002370      0.000545     -0.001457
     -1.96455     11.69729      2.53623         0.004752      0.006267      0.000097
     -3.95009      7.96405      9.42211         0.000692     -0.001291     -0.001587
      7.13355      4.10502      2.55031        -0.000901     -0.001507      0.000098
      5.15356      0.45036      9.42372        -0.000949     -0.000071      0.000302
      5.37717     11.61129      2.52643         0.001709      0.000401     -0.001426
      3.36071      7.98795      9.41209         0.002812     -0.000808     -0.001654
      3.67082      3.90391      1.75371         0.001556     -0.000725      0.000185
      1.66840      0.26920      8.65519         0.000263      0.000951      0.000001
      1.84390     11.39775      1.77222        -0.000185     -0.003046     -0.000218
     -0.15418      7.79537      8.59267        -0.002032      0.001567      0.001713
     11.00257      3.87942      1.76456         0.000115      0.001868      0.000963
      9.05793      0.23342      8.65711         0.004412     -0.000156      0.001722
      9.20869     11.40334      1.75994         0.000302      0.004044     -0.001295
      7.20288      7.73584      8.65340        -0.001039     -0.002085     -0.000749
     -0.12990     -0.01135      5.14013        -0.001568      0.003495     -0.000271
     -2.11410     -3.66159     11.97220        -0.000058      0.002797     -0.000621
     -1.92535      7.49764      5.12730        -0.001508      0.003926     -0.001955
     -3.90785      3.84073     11.99314        -0.001547     -0.000630     -0.003019
      7.21881     -0.03172      5.12548         0.004091     -0.001292      0.002249
      5.20573     -3.67174     11.99588        -0.000517      0.000454     -0.000700
      5.39995      7.48988      5.13093         0.003432     -0.002436      0.001690
      3.40186      3.85012     11.99417        -0.001590     -0.001241     -0.000281
      1.31338      4.54048      4.72704        -0.001134      0.000421     -0.000742
     -0.66967      0.89202     11.61144         0.000360     -0.001684     -0.001792
     -0.49875     11.95677      4.63204         0.000574      0.004900      0.006882
     -2.46453      8.37970     11.62124         0.000397      0.000978      0.000352
      8.63095      4.52403      4.73449         0.000477     -0.001856      0.000130
      6.64710      0.87943     11.61006        -0.001101     -0.001213      0.000017
      6.89056     12.01372      4.71551         0.002092     -0.001815      0.000410
      4.86106      8.39456     11.59974         0.003162     -0.001194      0.000481
      2.21051     -0.61624      2.08328        -0.001168      0.003050     -0.011416
      0.23881     -4.33340      9.03788        -0.001349     -0.000002      0.001369
      0.42080      6.84752      2.14770        -0.000546     -0.000319     -0.000623
     -1.55307      3.22422      9.03105         0.000290     -0.001054      0.000175
      9.54653     -0.67289      2.15184         0.000985      0.001278     -0.001489
      7.56701     -4.30471      9.02624        -0.001765     -0.001966     -0.000961
      7.75672      6.84348      2.15063         0.001909     -0.001306      0.000015
      5.78108      3.18876      9.01681         0.000181     -0.000339     -0.000958
      1.17281      1.77516      6.56942        -0.001017      0.001065     -0.000330
     -0.81870     -1.88265     13.44224         0.000979      0.000690      0.001297
     -0.65804      9.35956      6.53781         0.000449     -0.000697      0.000599
     -2.62742      5.62699     13.45727        -0.001522     -0.002657      0.000111
      8.47826      1.75733      6.59734         0.000943     -0.001305      0.002674
      6.49983     -1.89535     13.45718        -0.001449     -0.001218      0.001518
      6.69145      9.27227      6.59046         0.001010      0.001691      0.000398
      4.68550      5.63095     13.45241        -0.002452      0.001360      0.000129
      2.38730      2.12935      0.28037         0.004049      0.001287      0.000701
      0.33419     -1.52460      7.23923         0.000688      0.002680     -0.001386
      0.56589      9.61388      0.30679        -0.000660     -0.001047     -0.002091
     -1.41504      5.96180      7.18236         0.001203      0.002102     -0.001411
      9.70939      2.10417      0.30491         0.001387      0.000366      0.000277
      7.77372     -1.54865      7.20345         0.004261     -0.002387      0.002143
      7.90822      9.62611      0.30302        -0.000826     -0.001336     -0.000129
      5.91405      5.95748      7.19371         0.000411     -0.001471      0.002607
      3.92904     -1.41130      5.54217         0.001176      0.003773      0.005200
 -----------------------------------------------------------------------------------
    total drift:                                0.005300     -0.023836      0.002394


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10096465 eV

  energy  without entropy=    -2090.10096465  energy(sigma->0) =    -2090.10096465

 d Force = 0.5357375E-04[ 0.381E-04, 0.690E-04]  d Energy = 0.5068132E-04 0.289E-05
 d Force = 0.5609482E-01[ 0.561E-01, 0.561E-01]  d Ewald  = 0.5609442E-01 0.408E-06


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


    POTLOK:  cpu time      2.8973: real time      2.9105


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.134E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0466
 eigenvalue spectrum of G is  2.7676  0.1861  0.1861


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


    WAVPRE:  cpu time      0.0203: real time      0.1123
    FEWALD:  cpu time      0.0123: real time      0.0124

 real space projection operators:
  total allocation   :      20741.55 KBytes
  max/ min on nodes  :       1241.11        469.18

    ORTHCH:  cpu time      0.5796: real time      0.5826
    POTLOK:  cpu time      2.8770: real time      2.8896
    EDDIAG:  cpu time    284.2258: real time    285.6150
    CHARGE:  cpu time      0.1767: real time      0.1775
 writing wavefunctions
     LOOP+:  cpu time   5457.8365: real time   5490.3049


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      2.2717: real time      2.2832
    SETDIJ:  cpu time      2.6896: real time      2.7019
    TRIAL :  cpu time    288.3303: real time    289.8332
    CORREC:  cpu time    302.8588: real time    304.3601
    CHARGE:  cpu time      0.1768: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time    596.3404: real time    599.3693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2524508E-03  (-0.2289458E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158218 magnetization       3.7737010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.46116574
  -Hartree energ DENC   =    -27069.61051699
  -exchange      EXHF   =      4802.80547574
  -V(xc)+E(xc)   XCENC  =      1968.66314580
  PAW double counting   =    318992.88475022  -318115.29102546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.86909431
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10071165 eV

  energy without entropy =    -2090.10071165  energy(sigma->0) =    -2090.10071165
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1852: real time      0.1861
    SETDIJ:  cpu time      2.6745: real time      2.6857
    TRIAL :  cpu time    292.0149: real time    293.4381
    CORREC:  cpu time    294.3517: real time    295.7895
    CHARGE:  cpu time      0.1769: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time    589.4044: real time    592.2908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290331E-03  (-0.4397583E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159368 magnetization       3.7737083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.46116574
  -Hartree energ DENC   =    -27069.55078126
  -exchange      EXHF   =      4802.80379876
  -V(xc)+E(xc)   XCENC  =      1968.66226843
  PAW double counting   =    318990.82857852  -318113.23455564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.92680284
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10094068 eV

  energy without entropy =    -2090.10094068  energy(sigma->0) =    -2090.10094068
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2024: real time      0.2036
    SETDIJ:  cpu time      2.6856: real time      2.6969
    TRIAL :  cpu time    292.4988: real time    293.9403
    CORREC:  cpu time    328.2194: real time    329.8666
    CHARGE:  cpu time      0.1761: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time    623.7835: real time    626.8882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4397566E-04  (-0.8118352E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159359 magnetization       3.7737110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.46116574
  -Hartree energ DENC   =    -27069.57759787
  -exchange      EXHF   =      4802.80550096
  -V(xc)+E(xc)   XCENC  =      1968.66314999
  PAW double counting   =    318991.61469763  -318114.02106745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90222126
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10098466 eV

  energy without entropy =    -2090.10098466  energy(sigma->0) =    -2090.10098466
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1852: real time      0.1861
    SETDIJ:  cpu time      2.6909: real time      2.7022
    TRIAL :  cpu time    292.6051: real time    294.0436
    CORREC:  cpu time    293.9401: real time    295.3915
    CHARGE:  cpu time      0.1755: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    589.5980: real time    592.5135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8115469E-05  (-0.2104770E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159109 magnetization       3.7737114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.46116574
  -Hartree energ DENC   =    -27069.57968559
  -exchange      EXHF   =      4802.80527681
  -V(xc)+E(xc)   XCENC  =      1968.66308425
  PAW double counting   =    318991.95845430  -318114.36495665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89971924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10099277 eV

  energy without entropy =    -2090.10099277  energy(sigma->0) =    -2090.10099277
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2022: real time      0.2035
    SETDIJ:  cpu time      2.6830: real time      2.6944
    TRIAL :  cpu time    300.7203: real time    302.2233
    CORREC:  cpu time    329.9701: real time    331.6177
    CHARGE:  cpu time      1.1595: real time      1.1651
    --------------------------------------------
      LOOP:  cpu time    634.7470: real time    637.9191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2105363E-05  (-0.5969083E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159078 magnetization       3.7737115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.46116574
  -Hartree energ DENC   =    -27069.57661229
  -exchange      EXHF   =      4802.80498192
  -V(xc)+E(xc)   XCENC  =      1968.66294859
  PAW double counting   =    318991.75359585  -318114.16003930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90242300
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10099488 eV

  energy without entropy =    -2090.10099488  energy(sigma->0) =    -2090.10099488
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1844: real time      0.1854
    SETDIJ:  cpu time      2.6732: real time      2.6843
    TRIAL :  cpu time    291.8515: real time    293.2978
    CORREC:  cpu time    293.5452: real time    295.0004
    EDDIAG:  cpu time    290.1857: real time    291.6225
    CHARGE:  cpu time      0.1785: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time    878.6708: real time    883.0290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5973134E-06  (-0.1765911E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159147 magnetization       3.7737116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.46116574
  -Hartree energ DENC   =    -27069.57553432
  -exchange      EXHF   =      4802.80502140
  -V(xc)+E(xc)   XCENC  =      1968.66292372
  PAW double counting   =    318991.48040980  -318113.88684587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90343748
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10099547 eV

  energy without entropy =    -2090.10099547  energy(sigma->0) =    -2090.10099547
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9381


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2431       2  -5.0954       3  -5.3183       4  -5.1161       5  -5.1442
       6  -5.1408       7  -5.1880       8  -5.1633       9  -5.1568      10  -5.1610
      11  -5.2944      12  -5.1100      13  -5.1636      14  -5.2347      15  -5.1364
      16  -5.1511      17 -70.6563      18 -70.7736      19 -70.7212      20 -70.7576
      21 -70.7358      22 -70.7337      23 -70.7188      24 -70.7597      25 -70.7101
      26 -71.0878      27 -70.7659      28 -70.7311      29 -70.7542      30 -70.7693
      31 -70.8280      32 -81.9794      33 -82.0587      34 -82.0765      35 -82.1278
      36 -81.9953      37 -81.9852      38 -82.0226      39 -82.0224      40 -82.2828
      41 -81.9883      42 -82.0350      43 -81.9708      44 -82.1373      45 -81.9730
      46 -82.0092      47 -81.9621      48 -81.9681      49 -82.2404      50 -81.9919
      51 -82.0078      52 -81.9788      53 -81.9879      54 -81.9794      55 -81.9738
      56 -82.0230      57 -81.9734      58 -82.3065      59 -82.0152      60 -82.0522
      61 -81.9606      62 -82.0583      63 -81.9632      64 -81.9357      65 -81.6688
      66 -81.6692      67 -81.6425      68 -81.6412      69 -81.6725      70 -81.6408
      71 -81.6170      72 -81.6636      73 -81.5922      74 -82.9190      75 -81.6330
      76 -81.6560      77 -81.6229      78 -81.7084      79 -81.6315      80 -63.5422
      81 -63.4132      82 -63.4283      83 -63.4068      84 -63.9783      85 -63.4053
      86 -63.4463      87 -63.3810      88 -63.4133      89 -63.4486      90 -63.4569
      91 -63.5074      92 -63.4390      93 -63.3916      94 -63.5512      95 -63.4522
      96 -64.3961      97 -64.3651      98 -64.2679      99 -64.2392     100 -64.2410
     101 -64.2791     102 -64.2419     103 -64.2291     104 -64.2710     105 -64.2127
     106 -65.0620     107 -64.2465     108 -64.2726     109 -64.2293     110 -64.3423
     111 -64.2284     112 -63.3188     113 -64.0997     114 -63.3160     115 -63.3396
     116 -63.3332     117 -63.3591     118 -63.3204     119 -63.3208     120 -63.3314
     121 -63.3272     122 -63.4934     123 -63.4542     124 -63.4069     125 -63.2974
     126 -63.4264     127 -63.3134     128 -64.3528     129 -64.2145     130 -64.1441
     131 -64.1575     132 -64.1381     133 -64.1664     134 -64.1408     135 -64.1091
     136 -64.1577     137 -64.0939     138 -64.9540     139 -64.1303     140 -64.1526
     141 -64.1037     142 -64.2700     143 -64.1150     144 -63.9388     145 -63.0839
     146 -63.1610     147 -63.0821     148 -63.1202     149 -63.1005     150 -63.1120
     151 -63.0759     152 -63.1268     153 -63.0574     154 -64.2476     155 -63.0996
     156 -63.1050     157 -63.0984     158 -63.1594     159 -63.1153     160 -64.1503
     161 -64.3214     162 -64.1893     163 -64.1856     164 -64.1278     165 -64.1497
     166 -64.1526     167 -64.1500     168 -64.2902     169 -64.1243     170 -64.2956
     171 -64.1396     172 -64.2607     173 -64.1266     174 -64.1733     175 -64.1031
     176 -63.1315     177 -63.0513     178 -66.8789     179 -63.0984     180 -63.0993
     181 -63.0702     182 -63.1684     183 -63.0902     184 -63.4036     185 -63.1397
     186 -63.1361     187 -63.0710     188 -63.0925     189 -63.1556     190 -63.0826
     191 -63.0990     192 -64.2641     193 -64.2143     194 -64.4390     195 -64.2698
     196 -64.2480     197 -64.1974     198 -64.2976     199 -64.2167     200 -64.2265
     201 -64.4893     202 -64.2185     203 -64.2226     204 -64.2128     205 -64.3041
     206 -64.2001     207 -64.2164     208 -42.8181



 E-fermi :  -1.5050     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8961703497

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6809      1.00000
      2     -23.8253      1.00000
      3     -23.7277      1.00000
      4     -23.7119      1.00000
      5     -23.7048      1.00000
      6     -23.6431      1.00000
      7     -23.5777      1.00000
      8     -23.5481      1.00000
      9     -23.5042      1.00000
     10     -23.4551      1.00000
     11     -23.3448      1.00000
     12     -23.3298      1.00000
     13     -23.2989      1.00000
     14     -23.2526      1.00000
     15     -23.2287      1.00000
     16     -23.2248      1.00000
     17     -23.1834      1.00000
     18     -23.1721      1.00000
     19     -23.0701      1.00000
     20     -23.0253      1.00000
     21     -23.0096      1.00000
     22     -22.9985      1.00000
     23     -22.9758      1.00000
     24     -22.9533      1.00000
     25     -22.9478      1.00000
     26     -22.9394      1.00000
     27     -22.9247      1.00000
     28     -22.9035      1.00000
     29     -22.8840      1.00000
     30     -22.6904      1.00000
     31     -22.5911      1.00000
     32     -22.5818      1.00000
     33     -22.5601      1.00000
     34     -22.4909      1.00000
     35     -22.4523      1.00000
     36     -22.3789      1.00000
     37     -22.3739      1.00000
     38     -22.3425      1.00000
     39     -22.3184      1.00000
     40     -22.2968      1.00000
     41     -22.2953      1.00000
     42     -22.2839      1.00000
     43     -22.2728      1.00000
     44     -22.2477      1.00000
     45     -22.2170      1.00000
     46     -22.1151      1.00000
     47     -22.0733      1.00000
     48     -21.9506      1.00000
     49     -21.8987      1.00000
     50     -21.8838      1.00000
     51     -21.8687      1.00000
     52     -21.8563      1.00000
     53     -21.8491      1.00000
     54     -21.8208      1.00000
     55     -21.8134      1.00000
     56     -21.8075      1.00000
     57     -21.7884      1.00000
     58     -21.7861      1.00000
     59     -21.7829      1.00000
     60     -21.7748      1.00000
     61     -21.7722      1.00000
     62     -21.7707      1.00000
     63     -21.7657      1.00000
     64     -21.7645      1.00000
     65     -21.7518      1.00000
     66     -21.7495      1.00000
     67     -21.7401      1.00000
     68     -21.6741      1.00000
     69     -21.6454      1.00000
     70     -21.6143      1.00000
     71     -21.4967      1.00000
     72     -21.4834      1.00000
     73     -21.4735      1.00000
     74     -21.4331      1.00000
     75     -21.4188      1.00000
     76     -21.3945      1.00000
     77     -21.3817      1.00000
     78     -21.3682      1.00000
     79     -21.3416      1.00000
     80     -21.3377      1.00000
     81     -21.3248      1.00000
     82     -21.3155      1.00000
     83     -21.3032      1.00000
     84     -21.2869      1.00000
     85     -21.2129      1.00000
     86     -21.1766      1.00000
     87     -21.1135      1.00000
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 Fermi energy:        -1.5050030066

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7136      1.00000
      3     -23.7069      1.00000
      4     -23.6931      1.00000
      5     -23.6384      1.00000
      6     -23.5732      1.00000
      7     -23.5633      1.00000
      8     -23.5418      1.00000
      9     -23.4988      1.00000
     10     -23.3202      1.00000
     11     -23.3061      1.00000
     12     -23.2868      1.00000
     13     -23.2443      1.00000
     14     -23.2232      1.00000
     15     -23.2174      1.00000
     16     -23.1787      1.00000
     17     -23.1550      1.00000
     18     -23.0834      1.00000
     19     -23.0067      1.00000
     20     -22.9978      1.00000
     21     -22.9861      1.00000
     22     -22.9614      1.00000
     23     -22.9467      1.00000
     24     -22.9380      1.00000
     25     -22.9341      1.00000
     26     -22.9192      1.00000
     27     -22.8985      1.00000
     28     -22.8790      1.00000
     29     -22.7359      1.00000
     30     -22.5670      1.00000
     31     -22.5578      1.00000
     32     -22.5451      1.00000
     33     -22.4856      1.00000
     34     -22.4468      1.00000
     35     -22.3720      1.00000
     36     -22.3662      1.00000
     37     -22.3284      1.00000
     38     -22.3106      1.00000
     39     -22.2901      1.00000
     40     -22.2847      1.00000
     41     -22.2702      1.00000
     42     -22.2574      1.00000
     43     -22.2421      1.00000
     44     -22.2112      1.00000
     45     -22.0917      1.00000
     46     -22.0544      1.00000
     47     -21.9377      1.00000
     48     -21.8879      1.00000
     49     -21.8746      1.00000
     50     -21.8593      1.00000
     51     -21.8478      1.00000
     52     -21.8402      1.00000
     53     -21.8102      1.00000
     54     -21.8014      1.00000
     55     -21.7832      1.00000
     56     -21.7802      1.00000
     57     -21.7777      1.00000
     58     -21.7692      1.00000
     59     -21.7669      1.00000
     60     -21.7660      1.00000
     61     -21.7604      1.00000
     62     -21.7597      1.00000
     63     -21.7468      1.00000
     64     -21.7447      1.00000
     65     -21.7349      1.00000
     66     -21.6725      1.00000
     67     -21.6151      1.00000
     68     -21.4985      1.00000
     69     -21.4915      1.00000
     70     -21.4772      1.00000
     71     -21.4319      1.00000
     72     -21.4266      1.00000
     73     -21.4006      1.00000
     74     -21.3783      1.00000
     75     -21.3692      1.00000
     76     -21.3456      1.00000
     77     -21.3368      1.00000
     78     -21.3175      1.00000
     79     -21.3112      1.00000
     80     -21.2975      1.00000
     81     -21.2840      1.00000
     82     -21.2623      1.00000
     83     -21.2426      1.00000
     84     -21.2188      1.00000
     85     -21.1616      1.00000
     86     -21.1412      1.00000
     87     -21.0944      1.00000
     88     -21.0908      1.00000
     89     -21.0820      1.00000
     90     -21.0587      1.00000
     91     -21.0546      1.00000
     92     -21.0508      1.00000
     93     -21.0136      1.00000
     94     -21.0113      1.00000
     95     -20.9986      1.00000
     96     -20.9959      1.00000
     97     -20.9755      1.00000
     98     -20.9652      1.00000
     99     -20.9541      1.00000
    100     -20.9525      1.00000
    101     -20.9409      1.00000
    102     -20.9343      1.00000
    103     -20.9258      1.00000
    104     -20.9200      1.00000
    105     -20.9122      1.00000
    106     -20.9064      1.00000
    107     -20.8918      1.00000
    108     -20.8891      1.00000
    109     -20.8876      1.00000
    110     -20.8819      1.00000
    111     -20.8774      1.00000
    112     -20.8734      1.00000
    113     -20.8446      1.00000
    114     -20.8373      1.00000
    115     -20.7412      1.00000
    116     -20.7312      1.00000
    117     -20.7253      1.00000
    118     -20.7121      1.00000
    119     -20.6880      1.00000
    120     -20.6804      1.00000
    121     -20.6582      1.00000
    122     -20.5612      1.00000
    123     -20.5543      1.00000
    124     -20.5426      1.00000
    125     -20.5339      1.00000
    126     -20.5191      1.00000
    127     -20.5035      1.00000
    128     -20.4832      1.00000
    129     -13.6101      1.00000
    130     -13.5744      1.00000
    131     -13.5634      1.00000
    132     -13.5460      1.00000
    133     -13.5440      1.00000
    134     -13.5141      1.00000
    135     -13.5139      1.00000
    136     -13.5054      1.00000
    137     -13.4899      1.00000
    138     -13.4884      1.00000
    139     -13.4847      1.00000
    140     -13.4574      1.00000
    141     -13.4499      1.00000
    142     -13.4471      1.00000
    143     -13.4458      1.00000
    144     -13.4412      1.00000
    145     -13.4396      1.00000
    146     -13.4348      1.00000
    147     -13.4274      1.00000
    148     -13.4217      1.00000
    149     -13.4191      1.00000
    150     -13.4182      1.00000
    151     -13.4172      1.00000
    152     -13.4163      1.00000
    153     -13.4132      1.00000
    154     -13.4073      1.00000
    155     -13.4008      1.00000
    156     -13.3977      1.00000
    157     -13.3951      1.00000
    158     -13.3939      1.00000
    159     -13.3934      1.00000
    160     -13.3887      1.00000
    161     -13.3859      1.00000
    162     -13.3746      1.00000
    163     -13.3737      1.00000
    164     -13.3714      1.00000
    165     -13.3653      1.00000
    166     -13.3642      1.00000
    167     -13.3637      1.00000
    168     -13.3613      1.00000
    169     -13.3547      1.00000
    170     -13.3541      1.00000
    171     -13.3489      1.00000
    172     -13.3436      1.00000
    173     -13.3415      1.00000
    174     -13.3224      1.00000
    175     -13.3146      1.00000
    176     -13.3036      1.00000
    177     -11.6736      1.00000
    178     -11.4560      1.00000
    179     -11.3837      1.00000
    180     -11.2958      1.00000
    181     -11.0396      1.00000
    182     -10.9735      1.00000
    183     -10.8921      1.00000
    184     -10.8452      1.00000
    185     -10.7629      1.00000
    186     -10.7471      1.00000
    187     -10.6933      1.00000
    188     -10.6540      1.00000
    189     -10.6218      1.00000
    190     -10.5890      1.00000
    191     -10.5503      1.00000
    192     -10.4648      1.00000
    193     -10.2112      1.00000
    194     -10.1276      1.00000
    195     -10.1080      1.00000
    196     -10.0549      1.00000
    197     -10.0282      1.00000
    198      -9.9828      1.00000
    199      -9.9591      1.00000
    200      -9.8826      1.00000
    201      -9.8517      1.00000
    202      -9.8027      1.00000
    203      -9.7739      1.00000
    204      -9.7166      1.00000
    205      -9.2597      1.00000
    206      -9.1209      1.00000
    207      -8.9961      1.00000
    208      -8.9382      1.00000
    209      -8.9014      1.00000
    210      -8.8493      1.00000
    211      -8.8400      1.00000
    212      -8.8222      1.00000
    213      -8.8016      1.00000
    214      -8.7872      1.00000
    215      -8.7663      1.00000
    216      -8.6739      1.00000
    217      -8.5766      1.00000
    218      -8.4679      1.00000
    219      -8.4087      1.00000
    220      -8.3812      1.00000
    221      -8.2569      1.00000
    222      -8.1982      1.00000
    223      -8.1467      1.00000
    224      -8.0361      1.00000
    225      -8.0017      1.00000
    226      -7.9951      1.00000
    227      -7.9692      1.00000
    228      -7.9436      1.00000
    229      -7.9322      1.00000
    230      -7.9130      1.00000
    231      -7.9055      1.00000
    232      -7.8964      1.00000
    233      -7.8431      1.00000
    234      -7.8405      1.00000
    235      -7.8278      1.00000
    236      -7.8059      1.00000
    237      -7.7812      1.00000
    238      -7.7583      1.00000
    239      -7.7515      1.00000
    240      -7.7188      1.00000
    241      -7.7138      1.00000
    242      -7.6800      1.00000
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    245      -7.5892      1.00000
    246      -7.5403      1.00000
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    250      -7.4598      1.00000
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    253      -7.3658      1.00000
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    255      -7.3174      1.00000
    256      -7.3115      1.00000
    257      -7.2417      1.00000
    258      -6.9562      1.00000
    259      -6.8736      1.00000
    260      -6.8441      1.00000
    261      -6.8357      1.00000
    262      -6.7874      1.00000
    263      -6.7676      1.00000
    264      -6.7574      1.00000
    265      -6.7452      1.00000
    266      -6.7194      1.00000
    267      -6.7134      1.00000
    268      -6.6976      1.00000
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    270      -6.6572      1.00000
    271      -6.6448      1.00000
    272      -6.6030      1.00000
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    276      -6.5428      1.00000
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    280      -6.4292      1.00000
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    285      -6.3412      1.00000
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    289      -6.2518      1.00000
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    291      -6.2150      1.00000
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    293      -6.1972      1.00000
    294      -6.1644      1.00000
    295      -6.1500      1.00000
    296      -6.1301      1.00000
    297      -6.1197      1.00000
    298      -6.0878      1.00000
    299      -6.0794      1.00000
    300      -6.0534      1.00000
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    580       8.2182      0.00000
    581       8.3075      0.00000
    582       8.3377      0.00000
    583       8.3620      0.00000
    584       8.3993      0.00000
    585       8.4120      0.00000
    586       8.4345      0.00000
    587       8.5074      0.00000
    588       8.5255      0.00000
    589       8.5562      0.00000
    590       8.6140      0.00000
    591       8.6519      0.00000
    592       8.7151      0.00000
    593       8.8150      0.00000
    594       8.8337      0.00000
    595       8.8487      0.00000
    596       8.9372      0.00000
    597       8.9709      0.00000
    598       9.0218      0.00000
    599       9.0793      0.00000
    600       9.0964      0.00000
    601       9.1496      0.00000
    602       9.1824      0.00000
    603       9.1981      0.00000
    604       9.2323      0.00000
    605       9.2436      0.00000
    606       9.2593      0.00000
    607       9.2744      0.00000
    608       9.2758      0.00000
    609       9.3115      0.00000
    610       9.3327      0.00000
    611       9.3500      0.00000
    612       9.3645      0.00000
    613       9.3711      0.00000
    614       9.3941      0.00000
    615       9.4116      0.00000
    616       9.4185      0.00000
    617       9.4552      0.00000
    618       9.4654      0.00000
    619       9.4709      0.00000
    620       9.5071      0.00000
    621       9.5288      0.00000
    622       9.5736      0.00000
    623       9.5829      0.00000
    624       9.6047      0.00000
    625       9.6571      0.00000
    626       9.6619      0.00000
    627       9.6749      0.00000
    628       9.7054      0.00000
    629       9.7215      0.00000
    630       9.7476      0.00000
    631       9.7660      0.00000
    632       9.7705      0.00000
    633       9.7905      0.00000
    634       9.8027      0.00000
    635       9.8070      0.00000
    636       9.8137      0.00000
    637       9.8171      0.00000
    638       9.8402      0.00000
    639       9.8487      0.00000
    640       9.8601      0.00000
    641       9.8956      0.00000
    642       9.9167      0.00000
    643       9.9537      0.00000
    644       9.9632      0.00000
    645       9.9879      0.00000
    646      10.0279      0.00000
    647      10.0594      0.00000
    648      10.0781      0.00000
    649      10.1040      0.00000
    650      10.1201      0.00000
    651      10.1537      0.00000
    652      10.1783      0.00000
    653      10.1989      0.00000
    654      10.2253      0.00000
    655      10.2340      0.00000
    656      10.2484      0.00000
    657      10.2903      0.00000
    658      10.2988      0.00000
    659      10.3176      0.00000
    660      10.3366      0.00000
    661      10.3419      0.00000
    662      10.3621      0.00000
    663      10.3719      0.00000
    664      10.3789      0.00000
    665      10.4095      0.00000
    666      10.4151      0.00000
    667      10.4755      0.00000
    668      10.5065      0.00000
    669      10.5239      0.00000
    670      10.5296      0.00000
    671      10.5519      0.00000
    672      10.5729      0.00000
    673      10.5766      0.00000
    674      10.5899      0.00000
    675      10.5966      0.00000
    676      10.6334      0.00000
    677      10.6641      0.00000
    678      10.6881      0.00000
    679      10.7071      0.00000
    680      10.7308      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
-14.273  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.539   0.047  -0.001  -0.026  -0.005  -0.015  -0.019   0.011
 -0.815  -0.081   0.137   0.838   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.539  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.015  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.028   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.028   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.689
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.254
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.722   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.292
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.293
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.126 628.336   6.279 873.742



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    534.1774: real time    536.6318
    FORNL :  cpu time      0.8265: real time      0.8301
    STRESS:  cpu time      2.5302: real time      2.5414
    FORCOR:  cpu time      0.1971: real time      0.1980
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.11912-13354.47540-14537.52827   287.66511  -262.10595   848.01087
  Hartree  8687.47371  9735.41473  8646.68794   178.94003  -189.61766   689.34805
  E(xc)   -3262.52147 -3258.47885 -3261.69372    -0.92788     0.10882     0.37669
  Local   -9993.22062-12205.73102 -9916.79439  -460.84116   451.82370 -1537.01210
  n-local  -527.49319  -577.43190  -540.90052    13.06186    -2.18679    -4.55609
  augment   651.10425   657.08398   651.04526    -4.08223     0.32674    -0.33774
  Kinetic 19632.17290 19646.17788 19617.31814   -11.49680    12.23981     2.40939
  Fock    -3084.92729 -3081.99288 -3084.68661    -0.07262    -1.04925     0.53068
  -------------------------------------------------------------------------------------
  Total     -38.31044   -42.21308   -29.33180     2.24631     9.53942    -1.23025
  in kB     -20.25246   -22.31556   -15.50598     1.18749     5.04293    -0.65036
  external pressure =      -19.36 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
 -----------------------------------------------------------------------------------------------
   0.452E+01 -.530E+01 0.232E+02   -.496E+01 0.555E+01 -.228E+02   0.318E+00 -.180E+00 -.303E+00
   0.173E+01 -.105E+02 0.242E+02   -.206E+01 0.101E+02 -.237E+02   0.244E+00 0.239E+00 -.369E+00
   0.265E+02 -.977E+01 0.315E+02   -.260E+02 0.860E+01 -.309E+02   -.362E+00 0.864E+00 -.409E+00
   0.471E+01 -.825E+01 0.285E+02   -.496E+01 0.790E+01 -.281E+02   0.185E+00 0.254E+00 -.351E+00
   0.404E+01 -.607E+01 0.278E+02   -.432E+01 0.583E+01 -.273E+02   0.208E+00 0.182E+00 -.386E+00
   0.710E+01 -.715E+01 0.232E+02   -.735E+01 0.687E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.123E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.531E+00 0.337E+00 -.451E+00
   0.290E+01 -.129E+01 0.193E+02   -.327E+01 0.108E+01 -.190E+02   0.271E+00 0.154E+00 -.229E+00
   -.457E+01 0.137E+02 -.286E+02   0.472E+01 -.131E+02 0.280E+02   -.110E+00 -.416E+00 0.419E+00
   -.581E+01 0.495E+01 -.206E+02   0.604E+01 -.469E+01 0.203E+02   -.169E+00 -.189E+00 0.242E+00
   -.621E+00 -.135E+02 -.371E+02   0.107E+01 0.130E+02 0.362E+02   -.330E+00 0.384E+00 0.690E+00
   -.384E+01 0.555E+01 -.250E+02   0.418E+01 -.527E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.330E+01 0.874E+01 -.262E+02   0.370E+01 -.836E+01 0.256E+02   -.299E+00 -.285E+00 0.404E+00
   -.616E+01 0.160E+01 -.335E+02   0.660E+01 -.163E+01 0.333E+02   -.328E+00 0.219E-01 0.971E-01
   -.315E+01 0.597E+01 -.275E+02   0.351E+01 -.572E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.478E+01 0.431E+01 -.275E+02   0.504E+01 -.403E+01 0.270E+02   -.197E+00 -.205E+00 0.330E+00
   -.140E+02 -.124E+01 -.483E+01   0.131E+02 0.110E+01 0.411E+01   0.950E+00 0.164E+00 0.749E+00
   -.107E+02 -.715E+01 -.697E+01   0.991E+01 0.648E+01 0.621E+01   0.794E+00 0.731E+00 0.791E+00
   -.118E+02 -.788E+01 -.528E+01   0.111E+02 0.714E+01 0.448E+01   0.758E+00 0.809E+00 0.831E+00
   -.113E+02 -.877E+01 -.370E+01   0.109E+02 0.813E+01 0.306E+01   0.428E+00 0.692E+00 0.664E+00
   -.114E+02 -.565E+01 -.741E+01   0.107E+02 0.508E+01 0.655E+01   0.772E+00 0.622E+00 0.892E+00
   -.126E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.459E+01   0.802E+00 0.664E+00 0.776E+00
   -.113E+02 -.818E+01 -.629E+01   0.105E+02 0.754E+01 0.551E+01   0.788E+00 0.694E+00 0.817E+00
   0.120E+02 0.753E+01 0.589E+01   -.113E+02 -.693E+01 -.512E+01   -.791E+00 -.661E+00 -.810E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.438E+01 -.448E+01   -.789E+00 -.614E+00 -.773E+00
   0.157E+02 0.946E+01 0.564E+01   -.152E+02 -.776E+01 -.620E+01   -.549E+00 -.181E+01 0.596E+00
   0.117E+02 0.806E+01 0.656E+01   -.110E+02 -.749E+01 -.555E+01   -.761E+00 -.627E+00 -.106E+01
   0.111E+02 0.696E+01 0.397E+01   -.102E+02 -.622E+01 -.332E+01   -.898E+00 -.800E+00 -.672E+00
   0.101E+02 0.196E+01 0.233E+01   -.940E+01 -.136E+01 -.145E+01   -.722E+00 -.656E+00 -.909E+00
   0.124E+02 0.695E+01 0.691E+01   -.116E+02 -.619E+01 -.624E+01   -.947E+00 -.820E+00 -.691E+00
   0.129E+02 0.958E+01 0.285E+01   -.121E+02 -.909E+01 -.197E+01   -.915E+00 -.530E+00 -.916E+00
   -.187E+02 -.149E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.132E+00 0.344E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.223E+01 -.685E+00 0.736E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.236E+01 0.104E+00 0.765E+00
   -.178E+02 -.639E+01 -.183E+02   0.201E+02 0.646E+01 0.182E+02   -.235E+01 -.713E-01 0.111E+00
   -.175E+02 -.110E+02 -.187E+02   0.196E+02 0.112E+02 0.181E+02   -.199E+01 -.207E+00 0.630E+00
   -.188E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.460E+00 0.352E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.286E+00 0.572E+00
   -.184E+02 -.983E+01 -.196E+02   0.206E+02 0.101E+02 0.192E+02   -.219E+01 -.243E+00 0.402E+00
   0.241E+02 0.131E+02 0.212E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.716E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.255E+00 -.662E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.675E+00 -.748E+00
   0.197E+02 0.105E+02 0.172E+02   -.217E+02 -.109E+02 -.168E+02   0.200E+01 0.390E+00 -.410E+00
   0.198E+01 0.983E+01 0.196E+02   -.337E+01 -.102E+02 -.188E+02   0.138E+01 0.407E+00 -.811E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.433E+00 -.491E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.257E+00 -.592E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.114E+02 -.172E+02   0.214E+01 0.261E+00 -.493E+00
   -.678E+01 0.766E+01 -.212E+02   0.936E+01 -.753E+01 0.186E+02   -.254E+01 -.122E+00 0.248E+01
   0.260E+01 0.230E+01 -.357E+02   -.887E+00 -.263E+01 0.343E+02   -.170E+01 0.333E+00 0.139E+01
   -.778E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.116E+00 0.260E+01
   -.861E+01 0.790E+01 -.281E+02   0.109E+02 -.797E+01 0.253E+02   -.224E+01 0.703E-01 0.278E+01
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   -.716E+02 -.450E+02 0.703E+02   0.855E+02 0.517E+02 -.832E+02   -.113E+02 -.545E+01 0.105E+02
   -.746E+02 -.469E+02 0.737E+02   0.883E+02 0.535E+02 -.873E+02   -.110E+02 -.536E+01 0.110E+02
   0.756E+02 0.483E+02 -.734E+02   -.896E+02 -.549E+02 0.870E+02   0.114E+02 0.533E+01 -.110E+02
   0.887E+02 0.469E+02 -.770E+02   -.103E+03 -.535E+02 0.904E+02   0.116E+02 0.540E+01 -.108E+02
   0.758E+02 0.474E+02 -.754E+02   -.898E+02 -.541E+02 0.889E+02   0.114E+02 0.546E+01 -.109E+02
   0.732E+02 0.497E+02 -.748E+02   -.869E+02 -.570E+02 0.885E+02   0.111E+02 0.590E+01 -.111E+02
   0.717E+02 0.480E+02 -.744E+02   -.856E+02 -.544E+02 0.878E+02   0.112E+02 0.520E+01 -.108E+02
   0.663E+02 0.441E+02 -.808E+02   -.807E+02 -.506E+02 0.952E+02   0.117E+02 0.529E+01 -.117E+02
   0.700E+02 0.463E+02 -.734E+02   -.838E+02 -.528E+02 0.866E+02   0.111E+02 0.522E+01 -.107E+02
   0.738E+02 0.499E+02 -.766E+02   -.876E+02 -.566E+02 0.903E+02   0.112E+02 0.547E+01 -.111E+02
   -.209E+02 -.158E+02 -.595E+01   0.218E+02 0.175E+02 0.677E+01   -.910E+00 -.179E+01 -.832E+00
 -----------------------------------------------------------------------------------------------
   -.976E+00 -.340E+01 0.437E+01   0.227E-12 -.384E-12 0.249E-12   0.147E+01 0.222E+01 -.379E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60471      2.75465      4.92418        -0.002998      0.002793     -0.005154
      1.61406     -1.00577     11.89440        -0.000511      0.000165      0.000640
      2.00446     10.04865      4.97941        -0.006358      0.004839     -0.000635
     -0.17619      6.50432     11.86883        -0.001874     -0.000290     -0.000092
     10.92134      2.64348      4.97683         0.000686     -0.001410      0.000557
      8.94762     -1.00231     11.84797        -0.001522      0.000203     -0.000279
      9.01150     10.07901      5.01604         0.003557      0.003010     -0.001164
      7.11832      6.52579     11.80335         0.000159     -0.002376      0.002046
     -0.09400      1.27376      1.87425         0.004072     -0.001949      0.001947
     -2.07758     -2.46078      8.83381         0.004768      0.000653     -0.001232
     -1.85941      8.62359      1.83631         0.002414      0.004262      0.003145
     -3.84803      5.08506      8.78814         0.002591      0.001236     -0.000101
      7.30245      1.24764      1.89245        -0.000544     -0.003212      0.001139
      5.32755     -2.48024      8.88551        -0.000497     -0.002429     -0.000542
      5.47637      8.72963      1.87934         0.000476     -0.000022      0.001491
      3.47539      5.08351      8.79509         0.000175      0.000139     -0.000297
      1.87456     -5.24868     12.33854         0.001699      0.000175      0.000457
      2.03222      5.94816      5.46602        -0.000388      0.001432      0.000015
      0.05388      2.30167     12.34086        -0.000044      0.000284     -0.000611
     11.16732     -1.59402      5.45746         0.001654     -0.000094     -0.001349
      9.18081     -5.23497     12.34205         0.000854     -0.001048      0.000898
      9.35998      5.93253      5.46006        -0.000623     -0.001146     -0.000569
      7.37657      2.28583     12.34069        -0.001066     -0.001649     -0.000049
     -0.29450      5.43597      1.40815        -0.000659      0.000373     -0.001890
     -2.27695      1.81439      8.30070         0.000270      0.000904     -0.000479
     -2.11639     13.01665      1.36035        -0.001305      0.001029     -0.004379
     -4.09343      9.29835      8.31214         0.000116     -0.001392      0.000314
      7.02172      5.43756      1.42490        -0.000924     -0.001544      0.000349
      5.04461      1.78296      8.30058        -0.000304     -0.000470     -0.000080
      5.22327     12.95569      1.41667        -0.000648     -0.000693      0.000703
      3.23962      9.32065      8.29424         0.001067     -0.000781     -0.000491
      3.83207      5.41008      1.16456         0.000004     -0.000130      0.000917
      1.84778      1.77364      8.05129         0.000026      0.000453     -0.000928
      2.02208     12.90057      1.17802        -0.004185     -0.001933      0.002846
      0.03658      9.30508      8.02341        -0.000295      0.001330      0.000819
     11.15890      5.38621      1.17435         0.000615      0.002008      0.001651
      9.18705      1.74370      8.06550        -0.000660     -0.002161     -0.000288
      9.34084     12.91230      1.16813        -0.001483      0.000452     -0.000934
      7.36630      9.24537      8.07590        -0.008458      0.002002     -0.003135
     -0.32111     -1.49549      5.75367         0.000868      0.002993     -0.002010
     -2.27222     -5.16996     12.56220         0.000976      0.000325     -0.000539
     -2.09568      5.98057      5.70437         0.002134      0.000373     -0.000417
     -4.07805      2.33402     12.58015        -0.008293     -0.003011      0.000787
      7.13169     -1.53956      5.71775         0.002813     -0.001448      0.001814
      5.05752     -5.18151     12.58351         0.001425      0.000349     -0.000540
      5.22954      5.98230      5.71633         0.000463     -0.002499      0.000786
      3.24512      2.34343     12.58577        -0.001839      0.003391      0.003708
      3.78848      2.45139      1.03499         0.002730      0.000469      0.001622
      1.71155     -1.22695      8.04187        -0.001203      0.000609      0.001785
      1.96555      9.92899      1.07307        -0.000825     -0.000294     -0.001500
     -0.02168      6.30319      7.94965        -0.001229     -0.001204      0.002470
     11.10652      2.40628      1.07946         0.001047      0.000181      0.000769
      9.16645     -1.23922      7.97856         0.003631     -0.000657      0.002137
      9.30571      9.92699      1.07654        -0.001284      0.000239      0.000076
      7.31722      6.26825      7.95607        -0.000466     -0.002748      0.000447
     -0.23206      1.47416      5.80839        -0.000226     -0.001060      0.001218
     -2.21817     -2.19311     12.67080        -0.006944      0.007846      0.004589
     -2.05971      8.95625      5.81738         0.000043      0.001923      0.000121
     -4.01768      5.31251     12.67257        -0.001769     -0.002085     -0.001613
      7.08970      1.44091      5.81679         0.001107     -0.001154      0.001258
      5.09814     -2.20227     12.69120         0.000613      0.000574      0.001622
      5.30018      8.96263      5.81168         0.002263     -0.000933     -0.000924
      3.29027      5.32355     12.67562        -0.002693     -0.000883     -0.000437
      3.62150     -0.15418      2.65538        -0.002526     -0.000755     -0.003060
      1.63469     -3.85011      9.63595         0.000098     -0.001995      0.001447
      1.82802      7.31696      2.73529        -0.000454     -0.000378     -0.000553
     -0.14797      3.69887      9.61873         0.000744      0.001219      0.000360
     10.95288     -0.20671      2.74366        -0.000653     -0.000443     -0.000050
      8.97530     -3.85462      9.63164        -0.001449      0.001004      0.001241
      9.16264      7.31219      2.73913        -0.000888      0.001123     -0.000436
      7.18088      3.65680      9.62328        -0.000440     -0.001366      0.001197
     -0.09176      4.07151      4.13304        -0.001837      0.004159     -0.001354
     -2.07277      0.42374     11.01393         0.001001      0.000485     -0.001640
     -2.06547     11.53258      4.09777         0.002008      0.004030     -0.001033
     -3.87132      7.92567     11.02060         0.001089      0.000208      0.000082
      7.22326      4.05664      4.14881         0.000059     -0.002596      0.000184
      5.23824      0.41342     11.02392        -0.000993     -0.000814     -0.000126
      5.48173     11.56137      4.12180         0.000281     -0.001706      0.002029
      3.45058      7.93527     11.01085         0.002593     -0.000475     -0.000686
     -1.82306     -1.98391      5.84264         0.000331      0.001057     -0.000598
     -3.79667     -5.61578     12.70922         0.002243      0.000121      0.001284
     -3.62205      5.54358      5.83461         0.001022      0.001133     -0.001036
     -5.60523      1.89332     12.71632         0.001806     -0.000739     -0.002239
      5.61109     -2.03599      5.87088         0.001835      0.002422      0.002394
      3.53713     -5.64211     12.72537         0.001494     -0.001144      0.000995
      3.69849      5.55246      5.84999        -0.000011      0.000072     -0.000969
      1.71819      1.90628     12.73561        -0.000986     -0.001135     -0.000944
      5.35963      5.84990      1.03566        -0.000087      0.000293     -0.000210
      3.38118      2.18266      7.91320        -0.000079      0.000693     -0.001274
      3.54761     13.34159      1.06071         0.000323     -0.001267     -0.000848
      1.57325      9.71423      7.88906        -0.000195     -0.000644      0.002302
     12.68680      5.82760      1.03049        -0.001094      0.000903     -0.001184
     10.70696      2.20026      7.90851         0.001061      0.002216      0.001735
     10.86601     13.36343      1.02151        -0.002694      0.000548     -0.002942
      8.89124      9.68928      7.93687         0.000393     -0.000767      0.001666
      3.93202      1.38992      2.25409         0.000047     -0.000865      0.000186
      1.81763     -2.25254      9.28226        -0.003645     -0.003578      0.002210
      2.09304      8.88316      2.31007        -0.000708     -0.000377     -0.002087
      0.10220      5.27373      9.20230        -0.001505      0.001228      0.001416
     11.22006      1.35931      2.31745         0.000340      0.000620     -0.001138
      9.27398     -2.29154      9.21047         0.002686     -0.001236      0.001934
      9.42179      8.88119      2.31560        -0.002065     -0.001030      0.001309
      7.45062      5.21891      9.18770         0.000325      0.000956      0.001434
     -0.35410      2.50558      4.56218        -0.001005      0.002007     -0.000307
     -2.33923     -1.14346     11.43757         0.001469     -0.000693     -0.000630
     -2.23239     10.00343      4.55758         0.002508      0.003936      0.000889
     -4.14280      6.36112     11.44303         0.000342      0.000516     -0.001917
      6.96056      2.49024      4.58323         0.002110     -0.002340      0.000211
      4.97277     -1.15128     11.45799        -0.002733     -0.000478      0.001547
      5.18852     10.00367      4.56537         0.002167     -0.002371     -0.000829
      3.17955      6.36989     11.43702        -0.001517     -0.000044     -0.000565
      5.05388      2.38241      0.08946         0.002921     -0.001259      0.000988
      2.98059     -1.42390      7.08471         0.002382     -0.003216      0.006701
      3.22402      9.87468      0.10972        -0.001248      0.001150     -0.001621
      1.24037      6.22618      6.99070        -0.000670      0.002348      0.001618
     12.36977      2.32256      0.12151         0.000842      0.000218      0.000193
     10.40965     -1.33064      7.00007         0.003521     -0.000922      0.002397
     10.57304      9.84663      0.12385        -0.000211     -0.000813     -0.000564
      8.57191      6.20914      6.98746        -0.000467     -0.000224     -0.001045
     -1.48830      1.54953      6.77076        -0.001710      0.002330     -0.001814
     -3.47533     -2.12444     13.63653         0.001521     -0.000614     -0.003941
     -3.31307      9.03454      6.77511        -0.000010      0.000594     -0.000537
     -5.28571      5.38464     13.62582        -0.001369     -0.001697     -0.005661
      5.81336      1.47286      6.76346         0.000603     -0.001960     -0.000035
      3.84059     -2.13705     13.65486        -0.001688     -0.002521      0.000159
      4.03104      9.05655      6.76161        -0.001247     -0.000806      0.000329
      2.02709      5.40523     13.63349        -0.001855     -0.000749     -0.000390
      4.83620     -1.09227      2.12819         0.001013     -0.000708     -0.002254
      2.88564     -4.65670      8.96090        -0.000831      0.002782     -0.000354
      3.05963      6.45415      2.11207         0.000127     -0.000187      0.000656
      1.08809      2.84521      8.97874        -0.000194      0.001563      0.000010
     12.18343     -1.07866      2.12484        -0.000927     -0.000709      0.001457
     10.19699     -4.74323      9.02040         0.000933     -0.005355      0.002711
     10.39916      6.44598      2.12024        -0.000558      0.000137      0.000316
      8.41739      2.78175      9.02229        -0.000264     -0.001930      0.003325
     -1.32308      4.94312      4.74934        -0.000434      0.003490     -0.001848
     -3.30801      1.28499     11.63710         0.001264     -0.001062     -0.003038
      0.49831     -2.55050      4.82633        -0.001831      0.000267     -0.001637
     -5.10134      8.80810     11.62731         0.000272      0.001868     -0.001487
      5.98918      4.92405      4.77063         0.001567     -0.003138      0.001737
      4.00913      1.28937     11.63931        -0.000890      0.001102     -0.000919
      4.28192     12.46158      4.75583         0.000449     -0.002299      0.001178
      2.22888      8.81353     11.63329         0.003752      0.001363     -0.001668
      3.64479     -0.16202      4.26902        -0.008905     -0.005809     -0.002189
      1.75213     -3.92302     11.22378         0.001223     -0.000555      0.001591
      1.91874      7.27553      4.33530        -0.000698      0.001419      0.000109
     -0.05425      3.63447     11.21572         0.001143      0.001451     -0.000314
     11.03252     -0.25981      4.34268        -0.001982     -0.000325      0.000563
      9.04256     -3.89773     11.22940        -0.001824     -0.000978      0.002350
      9.24391      7.26603      4.33842        -0.001068     -0.000692      0.000208
      7.24751      3.62018     11.22252        -0.002637     -0.000715      0.000583
     -0.17158      4.10905      2.53434         0.000036     -0.000013     -0.001282
     -2.15301      0.47771      9.41608         0.002303      0.000465     -0.000871
     -1.96447     11.69739      2.53623         0.004931      0.005796      0.001023
     -3.95009      7.96402      9.42209        -0.000640     -0.000743     -0.000280
      7.13353      4.10499      2.55032        -0.000761     -0.001613      0.000096
      5.15355      0.45036      9.42373         0.000421      0.000987     -0.001555
      5.37720     11.61130      2.52641         0.001729      0.000067      0.000353
      3.36076      7.98794      9.41207         0.002962     -0.001225     -0.000622
      3.67085      3.90390      1.75372         0.000147     -0.000611     -0.000824
      1.66840      0.26921      8.65519         0.000289      0.001744     -0.000150
      1.84390     11.39772      1.77222         0.000496      0.002283     -0.000990
     -0.15421      7.79539      8.59269        -0.002285      0.001810      0.002166
     11.00258      3.87943      1.76457         0.001391     -0.001009      0.000282
      9.05800      0.23341      8.65714         0.004511      0.000337      0.000877
      9.20869     11.40338      1.75992         0.000443      0.001350     -0.001578
      7.20287      7.73581      8.65339        -0.000764     -0.002005     -0.000155
     -0.12992     -0.01129      5.14012        -0.001597      0.002160     -0.000365
     -2.11410     -3.66155     11.97218         0.000367     -0.002978     -0.002601
     -1.92537      7.49770      5.12726        -0.001518      0.002118     -0.001879
     -3.90788      3.84071     11.99309        -0.001035      0.000821     -0.003520
      7.21887     -0.03174      5.12551         0.004461     -0.000953      0.002009
      5.20572     -3.67173     11.99587        -0.000366      0.000151     -0.000416
      5.40000      7.48984      5.13096         0.003284     -0.002235      0.002061
      3.40183      3.85009     11.99416        -0.001067      0.002090      0.001079
      1.31337      4.54049      4.72703        -0.000591      0.001082     -0.000402
     -0.66966      0.89200     11.61141         0.000507      0.001094     -0.000835
     -0.49874     11.95685      4.63215         0.000484      0.004553      0.006657
     -2.46452      8.37973     11.62124        -0.000359     -0.001323     -0.001491
      8.63095      4.52399      4.73449         0.002328     -0.000609     -0.000848
      6.64708      0.87941     11.61006        -0.001019     -0.001376     -0.000105
      6.89059     12.01369      4.71552         0.001954      0.000216      0.001328
      4.86111      8.39454     11.59975        -0.000912     -0.003926     -0.001469
      2.21050     -0.61619      2.08309        -0.000050      0.003751     -0.011357
      0.23879     -4.33341      9.03790        -0.001119     -0.000649      0.001596
      0.42079      6.84751      2.14769        -0.000399     -0.000424     -0.000494
     -1.55306      3.22421      9.03106         0.001469      0.000049      0.000774
      9.54654     -0.67287      2.15182        -0.000561     -0.000284      0.000335
      7.56698     -4.30474      9.02622         0.000849     -0.000729      0.000200
      7.75674      6.84345      2.15063        -0.000473     -0.001319     -0.001320
      5.78108      3.18876      9.01679         0.000436     -0.000345     -0.001039
      1.17279      1.77517      6.56941        -0.000589      0.001255      0.000213
     -0.81869     -1.88264     13.44226        -0.001021     -0.000476     -0.000681
     -0.65804      9.35955      6.53781         0.001113     -0.000570      0.001355
     -2.62745      5.62695     13.45727        -0.001462     -0.002359     -0.000809
      8.47827      1.75732      6.59737         0.000991      0.000499      0.002494
      6.49981     -1.89537     13.45721        -0.001370     -0.001147      0.001012
      6.69146      9.27230      6.59046         0.001494      0.001417      0.002981
      4.68546      5.63097     13.45242        -0.002923      0.001322     -0.000742
      2.38737      2.12937      0.28038         0.001476      0.000923     -0.002196
      0.33420     -1.52456      7.23921         0.000510      0.002403     -0.001867
      0.56588      9.61387      0.30676        -0.000283     -0.000818     -0.002284
     -1.41503      5.96183      7.18234         0.000555      0.001958     -0.001966
      9.70941      2.10418      0.30491         0.001028      0.000196     -0.000371
      7.77378     -1.54869      7.20348         0.003803     -0.002480      0.001755
      7.90820      9.62608      0.30302        -0.000056     -0.001316      0.000111
      5.91406      5.95745      7.19375        -0.000382     -0.001750      0.002003
      3.92906     -1.41124      5.54226         0.000801      0.003530      0.004863
 -----------------------------------------------------------------------------------
    total drift:                               -0.011609     -0.013896      0.016366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10099547 eV

  energy  without entropy=    -2090.10099547  energy(sigma->0) =    -2090.10099547

 d Force = 0.3120705E-04[ 0.219E-04, 0.405E-04]  d Energy = 0.3082163E-04 0.385E-06
 d Force = 0.6403016E-01[ 0.640E-01, 0.641E-01]  d Ewald  = 0.6402977E-01 0.387E-06


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


    POTLOK:  cpu time      2.8897: real time      2.9025


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.112E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5605
 eigenvalue spectrum of G is  7.2401  0.2207  0.2207


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


    WAVPRE:  cpu time      0.0202: real time      0.0789
    FEWALD:  cpu time      0.0125: real time      0.0126

 real space projection operators:
  total allocation   :      20741.27 KBytes
  max/ min on nodes  :       1241.05        469.18

    ORTHCH:  cpu time      0.5967: real time      0.5997
    POTLOK:  cpu time      2.8701: real time      2.8823
    EDDIAG:  cpu time    288.8860: real time    290.3177
    CHARGE:  cpu time      0.1790: real time      0.1798
 writing wavefunctions
     LOOP+:  cpu time   4755.4181: real time   4784.9977


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      4.1962: real time      4.2709
    SETDIJ:  cpu time      2.6883: real time      2.6998
    TRIAL :  cpu time    367.7864: real time    369.6989
    CORREC:  cpu time    364.7383: real time    366.5344
    CHARGE:  cpu time      0.1747: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time    739.5971: real time    743.3927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5241196E-03  (-0.4537420E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158066 magnetization       3.7736991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.52342282
  -Hartree energ DENC   =    -27069.54951374
  -exchange      EXHF   =      4802.80431121
  -V(xc)+E(xc)   XCENC  =      1968.66261899
  PAW double counting   =    318991.11274120  -318113.51888484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.86603985
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10047076 eV

  energy without entropy =    -2090.10047076  energy(sigma->0) =    -2090.10047076
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1854: real time      0.1863
    SETDIJ:  cpu time      2.6795: real time      2.6908
    TRIAL :  cpu time    285.5493: real time    286.8734
    CORREC:  cpu time    338.8335: real time    340.6353
    CHARGE:  cpu time      1.2737: real time      1.2802
    --------------------------------------------
      LOOP:  cpu time    628.5223: real time    631.6800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4538164E-03  (-0.9043767E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159140 magnetization       3.7737064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.52342282
  -Hartree energ DENC   =    -27069.49711369
  -exchange      EXHF   =      4802.80305195
  -V(xc)+E(xc)   XCENC  =      1968.66196920
  PAW double counting   =    318990.64204645  -318113.04802941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.91714535
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10092457 eV

  energy without entropy =    -2090.10092457  energy(sigma->0) =    -2090.10092457
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2016: real time      0.2029
    SETDIJ:  cpu time      2.6906: real time      2.7023
    TRIAL :  cpu time    293.0536: real time    294.4617
    CORREC:  cpu time    298.4134: real time    299.9262
    CHARGE:  cpu time      0.1798: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time    594.5833: real time    597.5307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9043772E-04  (-0.1638667E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159147 magnetization       3.7737126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.52342282
  -Hartree energ DENC   =    -27069.51977353
  -exchange      EXHF   =      4802.80447097
  -V(xc)+E(xc)   XCENC  =      1968.66269332
  PAW double counting   =    318990.88048666  -318113.28667681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89651191
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10101501 eV

  energy without entropy =    -2090.10101501  energy(sigma->0) =    -2090.10101501
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1851: real time      0.1861
    SETDIJ:  cpu time      2.6813: real time      2.6932
    TRIAL :  cpu time    291.6423: real time    293.1105
    CORREC:  cpu time    297.8530: real time    299.3085
    CHARGE:  cpu time      0.1750: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time    592.5479: real time    595.4893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1638409E-04  (-0.3954435E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158939 magnetization       3.7737131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.52342282
  -Hartree energ DENC   =    -27069.52161727
  -exchange      EXHF   =      4802.80423772
  -V(xc)+E(xc)   XCENC  =      1968.66261082
  PAW double counting   =    318990.81397348  -318113.22030865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89422378
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10103140 eV

  energy without entropy =    -2090.10103140  energy(sigma->0) =    -2090.10103140
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2026: real time      0.2036
    SETDIJ:  cpu time      2.6763: real time      2.6857
    TRIAL :  cpu time    290.0932: real time    291.3009
    CORREC:  cpu time    370.9994: real time    372.8047
    CHARGE:  cpu time      1.1906: real time      1.1962
    --------------------------------------------
      LOOP:  cpu time    665.1739: real time    668.2050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3954960E-05  (-0.1094844E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158931 magnetization       3.7737131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.52342282
  -Hartree energ DENC   =    -27069.51951742
  -exchange      EXHF   =      4802.80406846
  -V(xc)+E(xc)   XCENC  =      1968.66252575
  PAW double counting   =    318990.53785987  -318112.94412738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89614091
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10103535 eV

  energy without entropy =    -2090.10103535  energy(sigma->0) =    -2090.10103535
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.6367: real time      4.6601
    SETDIJ:  cpu time      2.8881: real time      2.9013
    TRIAL :  cpu time    288.6218: real time    289.9606
    CORREC:  cpu time    290.7010: real time    292.0626
    CHARGE:  cpu time      0.1724: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    587.0740: real time    589.8137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096110E-05  (-0.3482941E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159002 magnetization       3.7737135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.52342282
  -Hartree energ DENC   =    -27069.51881430
  -exchange      EXHF   =      4802.80405974
  -V(xc)+E(xc)   XCENC  =      1968.66251512
  PAW double counting   =    318990.42466617  -318112.83091827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89684120
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10103645 eV

  energy without entropy =    -2090.10103645  energy(sigma->0) =    -2090.10103645
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1863: real time      0.1873
    SETDIJ:  cpu time      2.6892: real time      2.7005
    TRIAL :  cpu time    288.5450: real time    289.9236
    CORREC:  cpu time    290.5292: real time    291.9094
    EDDIAG:  cpu time    287.2622: real time    288.6467
    CHARGE:  cpu time      0.1759: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    869.3888: real time    873.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3487175E-06  (-0.1372836E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159024 magnetization       3.7737139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.52342282
  -Hartree energ DENC   =    -27069.51945065
  -exchange      EXHF   =      4802.80419028
  -V(xc)+E(xc)   XCENC  =      1968.66254519
  PAW double counting   =    318990.47854071  -318112.88483734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89626235
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10103680 eV

  energy without entropy =    -2090.10103680  energy(sigma->0) =    -2090.10103680
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9195


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2433       2  -5.0952       3  -5.3185       4  -5.1159       5  -5.1442
       6  -5.1410       7  -5.1880       8  -5.1631       9  -5.1568      10  -5.1607
      11  -5.2948      12  -5.1098      13  -5.1635      14  -5.2346      15  -5.1366
      16  -5.1511      17 -70.6562      18 -70.7738      19 -70.7212      20 -70.7576
      21 -70.7358      22 -70.7335      23 -70.7191      24 -70.7602      25 -70.7100
      26 -71.0880      27 -70.7654      28 -70.7311      29 -70.7542      30 -70.7691
      31 -70.8277      32 -81.9795      33 -82.0588      34 -82.0764      35 -82.1277
      36 -81.9954      37 -81.9852      38 -82.0225      39 -82.0221      40 -82.2830
      41 -81.9879      42 -82.0350      43 -81.9710      44 -82.1375      45 -81.9728
      46 -82.0094      47 -81.9623      48 -81.9680      49 -82.2405      50 -81.9923
      51 -82.0080      52 -81.9786      53 -81.9879      54 -81.9799      55 -81.9734
      56 -82.0229      57 -81.9735      58 -82.3063      59 -82.0149      60 -82.0523
      61 -81.9605      62 -82.0586      63 -81.9631      64 -81.9360      65 -81.6685
      66 -81.6694      67 -81.6426      68 -81.6411      69 -81.6727      70 -81.6409
      71 -81.6169      72 -81.6637      73 -81.5921      74 -82.9192      75 -81.6326
      76 -81.6561      77 -81.6228      78 -81.7088      79 -81.6312      80 -63.5423
      81 -63.4131      82 -63.4280      83 -63.4075      84 -63.9784      85 -63.4051
      86 -63.4464      87 -63.3811      88 -63.4133      89 -63.4487      90 -63.4565
      91 -63.5072      92 -63.4393      93 -63.3915      94 -63.5513      95 -63.4513
      96 -64.3960      97 -64.3648      98 -64.2681      99 -64.2396     100 -64.2409
     101 -64.2792     102 -64.2424     103 -64.2289     104 -64.2705     105 -64.2128
     106 -65.0621     107 -64.2461     108 -64.2727     109 -64.2292     110 -64.3428
     111 -64.2281     112 -63.3186     113 -64.0997     114 -63.3161     115 -63.3395
     116 -63.3329     117 -63.3589     118 -63.3207     119 -63.3204     120 -63.3314
     121 -63.3281     122 -63.4931     123 -63.4542     124 -63.4070     125 -63.2972
     126 -63.4262     127 -63.3132     128 -64.3533     129 -64.2145     130 -64.1443
     131 -64.1576     132 -64.1380     133 -64.1666     134 -64.1410     135 -64.1090
     136 -64.1581     137 -64.0938     138 -64.9541     139 -64.1299     140 -64.1528
     141 -64.1032     142 -64.2702     143 -64.1148     144 -63.9391     145 -63.0839
     146 -63.1611     147 -63.0821     148 -63.1203     149 -63.1006     150 -63.1119
     151 -63.0759     152 -63.1269     153 -63.0573     154 -64.2479     155 -63.0992
     156 -63.1050     157 -63.0984     158 -63.1595     159 -63.1150     160 -64.1505
     161 -64.3215     162 -64.1895     163 -64.1853     164 -64.1275     165 -64.1498
     166 -64.1528     167 -64.1493     168 -64.2905     169 -64.1233     170 -64.2952
     171 -64.1393     172 -64.2608     173 -64.1263     174 -64.1735     175 -64.1034
     176 -63.1316     177 -63.0512     178 -66.8789     179 -63.0984     180 -63.0992
     181 -63.0703     182 -63.1685     183 -63.0901     184 -63.4037     185 -63.1393
     186 -63.1364     187 -63.0710     188 -63.0924     189 -63.1555     190 -63.0827
     191 -63.0989     192 -64.2643     193 -64.2140     194 -64.4389     195 -64.2696
     196 -64.2481     197 -64.1976     198 -64.2979     199 -64.2167     200 -64.2264
     201 -64.4895     202 -64.2187     203 -64.2228     204 -64.2125     205 -64.3043
     206 -64.2006     207 -64.2163     208 -42.8182



 E-fermi :  -1.5057     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8952032604

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6809      1.00000
      2     -23.8253      1.00000
      3     -23.7278      1.00000
      4     -23.7118      1.00000
      5     -23.7048      1.00000
      6     -23.6431      1.00000
      7     -23.5778      1.00000
      8     -23.5480      1.00000
      9     -23.5042      1.00000
     10     -23.4552      1.00000
     11     -23.3448      1.00000
     12     -23.3298      1.00000
     13     -23.2990      1.00000
     14     -23.2526      1.00000
     15     -23.2287      1.00000
     16     -23.2247      1.00000
     17     -23.1833      1.00000
     18     -23.1721      1.00000
     19     -23.0702      1.00000
     20     -23.0254      1.00000
     21     -23.0096      1.00000
     22     -22.9985      1.00000
     23     -22.9759      1.00000
     24     -22.9533      1.00000
     25     -22.9478      1.00000
     26     -22.9393      1.00000
     27     -22.9246      1.00000
     28     -22.9035      1.00000
     29     -22.8839      1.00000
     30     -22.6904      1.00000
     31     -22.5912      1.00000
     32     -22.5819      1.00000
     33     -22.5602      1.00000
     34     -22.4909      1.00000
     35     -22.4522      1.00000
     36     -22.3790      1.00000
     37     -22.3739      1.00000
     38     -22.3424      1.00000
     39     -22.3185      1.00000
     40     -22.2968      1.00000
     41     -22.2952      1.00000
     42     -22.2839      1.00000
     43     -22.2728      1.00000
     44     -22.2477      1.00000
     45     -22.2169      1.00000
     46     -22.1152      1.00000
     47     -22.0735      1.00000
     48     -21.9508      1.00000
     49     -21.8986      1.00000
     50     -21.8840      1.00000
     51     -21.8689      1.00000
     52     -21.8565      1.00000
     53     -21.8491      1.00000
     54     -21.8209      1.00000
     55     -21.8134      1.00000
     56     -21.8075      1.00000
     57     -21.7883      1.00000
     58     -21.7863      1.00000
     59     -21.7827      1.00000
     60     -21.7749      1.00000
     61     -21.7719      1.00000
     62     -21.7707      1.00000
     63     -21.7656      1.00000
     64     -21.7643      1.00000
     65     -21.7517      1.00000
     66     -21.7495      1.00000
     67     -21.7401      1.00000
     68     -21.6741      1.00000
     69     -21.6454      1.00000
     70     -21.6143      1.00000
     71     -21.4964      1.00000
     72     -21.4834      1.00000
     73     -21.4734      1.00000
     74     -21.4333      1.00000
     75     -21.4187      1.00000
     76     -21.3944      1.00000
     77     -21.3816      1.00000
     78     -21.3682      1.00000
     79     -21.3417      1.00000
     80     -21.3376      1.00000
     81     -21.3246      1.00000
     82     -21.3154      1.00000
     83     -21.3033      1.00000
     84     -21.2871      1.00000
     85     -21.2128      1.00000
     86     -21.1764      1.00000
     87     -21.1134      1.00000
     88     -21.1006      1.00000
     89     -21.0911      1.00000
     90     -21.0835      1.00000
     91     -21.0661      1.00000
     92     -21.0571      1.00000
     93     -21.0430      1.00000
     94     -21.0205      1.00000
     95     -21.0173      1.00000
     96     -21.0044      1.00000
     97     -21.0008      1.00000
     98     -20.9810      1.00000
     99     -20.9720      1.00000
    100     -20.9601      1.00000
    101     -20.9542      1.00000
    102     -20.9460      1.00000
    103     -20.9388      1.00000
    104     -20.9308      1.00000
    105     -20.9229      1.00000
    106     -20.9160      1.00000
    107     -20.9115      1.00000
    108     -20.8960      1.00000
    109     -20.8936      1.00000
    110     -20.8915      1.00000
    111     -20.8867      1.00000
    112     -20.8805      1.00000
    113     -20.8500      1.00000
    114     -20.8424      1.00000
    115     -20.7471      1.00000
    116     -20.7366      1.00000
    117     -20.7307      1.00000
    118     -20.7169      1.00000
    119     -20.6930      1.00000
    120     -20.6855      1.00000
    121     -20.6630      1.00000
    122     -20.5666      1.00000
    123     -20.5597      1.00000
    124     -20.5477      1.00000
    125     -20.5385      1.00000
    126     -20.5238      1.00000
    127     -20.5086      1.00000
    128     -20.4877      1.00000
    129     -13.6151      1.00000
    130     -13.5790      1.00000
    131     -13.5680      1.00000
    132     -13.5504      1.00000
    133     -13.5488      1.00000
    134     -13.5188      1.00000
    135     -13.5178      1.00000
    136     -13.5093      1.00000
    137     -13.4935      1.00000
    138     -13.4925      1.00000
    139     -13.4883      1.00000
    140     -13.4623      1.00000
    141     -13.4535      1.00000
    142     -13.4499      1.00000
    143     -13.4482      1.00000
    144     -13.4443      1.00000
    145     -13.4424      1.00000
    146     -13.4378      1.00000
    147     -13.4297      1.00000
    148     -13.4242      1.00000
    149     -13.4217      1.00000
    150     -13.4206      1.00000
    151     -13.4197      1.00000
    152     -13.4190      1.00000
    153     -13.4156      1.00000
    154     -13.4097      1.00000
    155     -13.4030      1.00000
    156     -13.4000      1.00000
    157     -13.3973      1.00000
    158     -13.3964      1.00000
    159     -13.3957      1.00000
    160     -13.3920      1.00000
    161     -13.3880      1.00000
    162     -13.3768      1.00000
    163     -13.3758      1.00000
    164     -13.3739      1.00000
    165     -13.3675      1.00000
    166     -13.3666      1.00000
    167     -13.3657      1.00000
    168     -13.3634      1.00000
    169     -13.3569      1.00000
    170     -13.3562      1.00000
    171     -13.3511      1.00000
    172     -13.3459      1.00000
    173     -13.3439      1.00000
    174     -13.3244      1.00000
    175     -13.3165      1.00000
    176     -13.3056      1.00000
    177     -11.7204      1.00000
    178     -11.4837      1.00000
    179     -11.4115      1.00000
    180     -11.3089      1.00000
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    680      10.7172      0.00000
 Fermi energy:        -1.5057402677

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7137      1.00000
      3     -23.7070      1.00000
      4     -23.6931      1.00000
      5     -23.6384      1.00000
      6     -23.5732      1.00000
      7     -23.5633      1.00000
      8     -23.5416      1.00000
      9     -23.4988      1.00000
     10     -23.3202      1.00000
     11     -23.3061      1.00000
     12     -23.2868      1.00000
     13     -23.2443      1.00000
     14     -23.2232      1.00000
     15     -23.2174      1.00000
     16     -23.1786      1.00000
     17     -23.1551      1.00000
     18     -23.0835      1.00000
     19     -23.0067      1.00000
     20     -22.9978      1.00000
     21     -22.9861      1.00000
     22     -22.9615      1.00000
     23     -22.9466      1.00000
     24     -22.9379      1.00000
     25     -22.9341      1.00000
     26     -22.9190      1.00000
     27     -22.8986      1.00000
     28     -22.8790      1.00000
     29     -22.7359      1.00000
     30     -22.5671      1.00000
     31     -22.5579      1.00000
     32     -22.5452      1.00000
     33     -22.4856      1.00000
     34     -22.4467      1.00000
     35     -22.3721      1.00000
     36     -22.3661      1.00000
     37     -22.3283      1.00000
     38     -22.3107      1.00000
     39     -22.2901      1.00000
     40     -22.2848      1.00000
     41     -22.2701      1.00000
     42     -22.2575      1.00000
     43     -22.2422      1.00000
     44     -22.2111      1.00000
     45     -22.0918      1.00000
     46     -22.0545      1.00000
     47     -21.9380      1.00000
     48     -21.8878      1.00000
     49     -21.8747      1.00000
     50     -21.8596      1.00000
     51     -21.8480      1.00000
     52     -21.8401      1.00000
     53     -21.8102      1.00000
     54     -21.8014      1.00000
     55     -21.7831      1.00000
     56     -21.7804      1.00000
     57     -21.7775      1.00000
     58     -21.7693      1.00000
     59     -21.7666      1.00000
     60     -21.7661      1.00000
     61     -21.7603      1.00000
     62     -21.7595      1.00000
     63     -21.7467      1.00000
     64     -21.7446      1.00000
     65     -21.7348      1.00000
     66     -21.6725      1.00000
     67     -21.6152      1.00000
     68     -21.4986      1.00000
     69     -21.4913      1.00000
     70     -21.4771      1.00000
     71     -21.4318      1.00000
     72     -21.4266      1.00000
     73     -21.4006      1.00000
     74     -21.3781      1.00000
     75     -21.3692      1.00000
     76     -21.3455      1.00000
     77     -21.3369      1.00000
     78     -21.3174      1.00000
     79     -21.3111      1.00000
     80     -21.2975      1.00000
     81     -21.2841      1.00000
     82     -21.2624      1.00000
     83     -21.2425      1.00000
     84     -21.2187      1.00000
     85     -21.1616      1.00000
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    678      10.6876      0.00000
    679      10.7066      0.00000
    680      10.7297      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
-14.273  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.417   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.413  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.539   0.047  -0.001  -0.026  -0.005  -0.015  -0.019   0.011
 -0.815  -0.081   0.137   0.838   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.539  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.015  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.028   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.560   3.731   0.000   5.292
  194        1.561   3.722   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.291
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.293
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.126 628.336   6.279 873.742



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    534.6857: real time    537.1731
    FORNL :  cpu time      0.8248: real time      0.8283
    STRESS:  cpu time      2.4839: real time      2.4956
    FORCOR:  cpu time      0.1976: real time      0.1985
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.17998-13354.56996-14537.43512   287.53517  -262.12597   847.97113
  Hartree  8687.43675  9735.37618  8646.70707   178.89824  -189.62365   689.28594
  E(xc)   -3262.52088 -3258.47810 -3261.69337    -0.92765     0.10895     0.37659
  Local   -9993.12368-12205.60410 -9916.89860  -460.67612   451.84921 -1536.90761
  n-local  -527.50339  -577.45556  -540.90705    13.04247    -2.19230    -4.55250
  augment   651.10443   657.08453   651.04507    -4.08178     0.32676    -0.33763
  Kinetic 19632.17182 19646.18162 19617.30388   -11.48817    12.24043     2.40620
  Fock    -3084.91995 -3081.98706 -3084.68525    -0.06729    -1.04782     0.53221
  -------------------------------------------------------------------------------------
  Total     -38.31449   -42.23207   -29.34298     2.23485     9.53561    -1.22567
  in kB     -20.25460   -22.32559   -15.51190     1.18143     5.04091    -0.64794
  external pressure =      -19.36 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
 -----------------------------------------------------------------------------------------------
   0.451E+01 -.528E+01 0.232E+02   -.495E+01 0.553E+01 -.228E+02   0.318E+00 -.181E+00 -.303E+00
   0.173E+01 -.105E+02 0.242E+02   -.206E+01 0.101E+02 -.237E+02   0.244E+00 0.240E+00 -.369E+00
   0.265E+02 -.975E+01 0.315E+02   -.260E+02 0.858E+01 -.309E+02   -.362E+00 0.864E+00 -.409E+00
   0.470E+01 -.825E+01 0.285E+02   -.496E+01 0.791E+01 -.280E+02   0.185E+00 0.254E+00 -.352E+00
   0.404E+01 -.608E+01 0.278E+02   -.432E+01 0.583E+01 -.273E+02   0.208E+00 0.182E+00 -.386E+00
   0.710E+01 -.715E+01 0.232E+02   -.736E+01 0.686E+01 -.228E+02   0.191E+00 0.210E+00 -.336E+00
   -.135E+02 -.123E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.531E+00 0.337E+00 -.452E+00
   0.290E+01 -.130E+01 0.193E+02   -.327E+01 0.108E+01 -.190E+02   0.271E+00 0.154E+00 -.229E+00
   -.455E+01 0.137E+02 -.286E+02   0.471E+01 -.131E+02 0.280E+02   -.110E+00 -.416E+00 0.419E+00
   -.579E+01 0.495E+01 -.206E+02   0.603E+01 -.470E+01 0.203E+02   -.170E+00 -.189E+00 0.242E+00
   -.611E+00 -.135E+02 -.371E+02   0.106E+01 0.130E+02 0.362E+02   -.330E+00 0.385E+00 0.690E+00
   -.383E+01 0.555E+01 -.250E+02   0.417E+01 -.528E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.330E+01 0.874E+01 -.262E+02   0.371E+01 -.835E+01 0.256E+02   -.299E+00 -.285E+00 0.404E+00
   -.617E+01 0.159E+01 -.335E+02   0.662E+01 -.162E+01 0.333E+02   -.327E+00 0.223E-01 0.973E-01
   -.314E+01 0.598E+01 -.275E+02   0.350E+01 -.572E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.477E+01 0.432E+01 -.275E+02   0.504E+01 -.404E+01 0.270E+02   -.197E+00 -.205E+00 0.330E+00
   -.140E+02 -.124E+01 -.484E+01   0.131E+02 0.110E+01 0.412E+01   0.949E+00 0.162E+00 0.749E+00
   -.107E+02 -.716E+01 -.697E+01   0.991E+01 0.649E+01 0.621E+01   0.794E+00 0.731E+00 0.791E+00
   -.118E+02 -.788E+01 -.528E+01   0.111E+02 0.714E+01 0.448E+01   0.757E+00 0.809E+00 0.831E+00
   -.113E+02 -.877E+01 -.370E+01   0.109E+02 0.813E+01 0.306E+01   0.424E+00 0.693E+00 0.668E+00
   -.114E+02 -.564E+01 -.741E+01   0.107E+02 0.507E+01 0.655E+01   0.771E+00 0.620E+00 0.890E+00
   -.126E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.459E+01   0.802E+00 0.664E+00 0.776E+00
   -.113E+02 -.818E+01 -.630E+01   0.105E+02 0.754E+01 0.551E+01   0.789E+00 0.694E+00 0.817E+00
   0.120E+02 0.753E+01 0.589E+01   -.113E+02 -.692E+01 -.512E+01   -.791E+00 -.661E+00 -.810E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.438E+01 -.448E+01   -.788E+00 -.614E+00 -.773E+00
   0.157E+02 0.947E+01 0.564E+01   -.152E+02 -.777E+01 -.620E+01   -.551E+00 -.181E+01 0.596E+00
   0.117E+02 0.806E+01 0.657E+01   -.110E+02 -.749E+01 -.555E+01   -.759E+00 -.627E+00 -.106E+01
   0.111E+02 0.696E+01 0.396E+01   -.102E+02 -.622E+01 -.331E+01   -.898E+00 -.800E+00 -.672E+00
   0.101E+02 0.196E+01 0.233E+01   -.941E+01 -.136E+01 -.146E+01   -.722E+00 -.655E+00 -.910E+00
   0.125E+02 0.695E+01 0.690E+01   -.116E+02 -.619E+01 -.624E+01   -.947E+00 -.819E+00 -.691E+00
   0.129E+02 0.958E+01 0.286E+01   -.121E+02 -.909E+01 -.197E+01   -.916E+00 -.530E+00 -.916E+00
   -.187E+02 -.149E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.133E+00 0.344E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.223E+01 -.684E+00 0.736E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.110E+00 0.760E+00
   -.178E+02 -.639E+01 -.183E+02   0.201E+02 0.646E+01 0.182E+02   -.235E+01 -.708E-01 0.111E+00
   -.175E+02 -.110E+02 -.188E+02   0.196E+02 0.112E+02 0.181E+02   -.200E+01 -.213E+00 0.629E+00
   -.188E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.459E+00 0.353E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.285E+00 0.572E+00
   -.184E+02 -.983E+01 -.196E+02   0.206E+02 0.101E+02 0.192E+02   -.218E+01 -.247E+00 0.400E+00
   0.241E+02 0.131E+02 0.212E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.716E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.253E+00 -.662E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.678E+00 -.749E+00
   0.197E+02 0.105E+02 0.172E+02   -.217E+02 -.109E+02 -.168E+02   0.201E+01 0.393E+00 -.415E+00
   0.198E+01 0.983E+01 0.196E+02   -.338E+01 -.102E+02 -.188E+02   0.138E+01 0.406E+00 -.811E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.433E+00 -.491E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.256E+00 -.592E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.114E+02 -.172E+02   0.214E+01 0.254E+00 -.499E+00
   -.679E+01 0.766E+01 -.212E+02   0.937E+01 -.753E+01 0.186E+02   -.254E+01 -.124E+00 0.248E+01
   0.260E+01 0.230E+01 -.357E+02   -.893E+00 -.263E+01 0.343E+02   -.170E+01 0.333E+00 0.139E+01
   -.777E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.114E+00 0.260E+01
   -.862E+01 0.789E+01 -.281E+02   0.109E+02 -.797E+01 0.253E+02   -.223E+01 0.747E-01 0.278E+01
   -.771E+01 0.961E+01 -.257E+02   0.997E+01 -.945E+01 0.232E+02   -.222E+01 -.163E+00 0.253E+01
   -.120E+02 0.590E+01 -.287E+02   0.141E+02 -.582E+01 0.259E+02   -.206E+01 -.770E-01 0.282E+01
   -.893E+01 0.847E+01 -.250E+02   0.113E+02 -.837E+01 0.224E+02   -.234E+01 -.979E-01 0.260E+01
   -.851E+01 0.114E+02 -.247E+02   0.108E+02 -.112E+02 0.222E+02   -.230E+01 -.121E+00 0.248E+01
   0.111E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.245E+02   0.246E+01 -.146E+00 -.273E+01
   0.835E+01 -.994E+01 0.232E+02   -.107E+02 0.987E+01 -.207E+02   0.235E+01 0.730E-01 -.241E+01
   0.721E+01 -.666E+01 0.283E+02   -.979E+01 0.517E+01 -.243E+02   0.255E+01 0.147E+01 -.388E+01
   0.742E+01 -.859E+01 0.259E+02   -.973E+01 0.842E+01 -.238E+02   0.228E+01 0.169E+00 -.212E+01
   0.276E+01 -.168E+02 0.246E+02   -.497E+01 0.167E+02 -.220E+02   0.218E+01 0.114E+00 -.254E+01
   0.707E+01 -.105E+02 0.224E+02   -.945E+01 0.103E+02 -.197E+02   0.234E+01 0.179E+00 -.258E+01
   0.536E+01 -.654E+01 0.246E+02   -.758E+01 0.621E+01 -.221E+02   0.219E+01 0.317E+00 -.250E+01
   0.752E+01 -.947E+01 0.251E+02   -.979E+01 0.925E+01 -.226E+02   0.223E+01 0.223E+00 -.252E+01
   0.196E+01 -.196E+02 0.495E+01   -.518E+01 0.185E+02 -.422E+01   0.316E+01 0.105E+01 -.736E+00
   -.245E+00 -.877E+01 -.123E+02   -.315E+01 0.687E+01 0.149E+02   0.334E+01 0.187E+01 -.255E+01
   0.342E+01 -.152E+02 -.116E+02   -.646E+01 0.134E+02 0.134E+02   0.298E+01 0.184E+01 -.172E+01
   0.911E+00 -.177E+02 -.130E+02   -.428E+01 0.157E+02 0.150E+02   0.332E+01 0.206E+01 -.202E+01
   -.405E+00 -.178E+02 -.114E+02   -.285E+01 0.158E+02 0.133E+02   0.320E+01 0.196E+01 -.185E+01
   0.196E+01 -.155E+02 -.129E+02   -.503E+01 0.136E+02 0.151E+02   0.302E+01 0.186E+01 -.213E+01
   -.318E+00 -.156E+02 -.109E+02   -.305E+01 0.137E+02 0.128E+02   0.331E+01 0.189E+01 -.193E+01
   0.156E+01 -.165E+02 -.132E+02   -.471E+01 0.146E+02 0.151E+02   0.310E+01 0.185E+01 -.191E+01
   0.733E+00 0.152E+02 0.117E+02   0.245E+01 -.134E+02 -.137E+02   -.313E+01 -.182E+01 0.191E+01
   -.175E+01 0.141E+02 0.116E+02   0.494E+01 -.121E+02 -.135E+02   -.313E+01 -.198E+01 0.190E+01
   0.141E+02 0.256E+02 0.180E+02   -.154E+02 -.251E+02 -.218E+02   0.131E+01 -.492E+00 0.373E+01
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 -----------------------------------------------------------------------------------------------
   -.988E+00 -.340E+01 0.436E+01   0.369E-12 -.501E-12 0.400E-13   0.149E+01 0.221E+01 -.379E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60463      2.75472      4.92406        -0.002942      0.002622     -0.005064
      1.61405     -1.00577     11.89442        -0.000554      0.000156      0.000697
      2.00430     10.04877      4.97939        -0.006061      0.004663     -0.000553
     -0.17624      6.50431     11.86883        -0.001865     -0.000175      0.000056
     10.92136      2.64344      4.97685         0.000606     -0.001292      0.000528
      8.94758     -1.00231     11.84796        -0.001677      0.000159     -0.000313
      9.01159     10.07909      5.01601         0.003444      0.002845     -0.000873
      7.11832      6.52573     11.80340         0.000105     -0.002250      0.001818
     -0.09390      1.27371      1.87430         0.003809     -0.001731      0.001934
     -2.07746     -2.46077      8.83378         0.004524      0.000422     -0.001158
     -1.85935      8.62370      1.83640         0.002300      0.004189      0.003219
     -3.84796      5.08509      8.78814         0.002346      0.001326     -0.000136
      7.30244      1.24756      1.89248        -0.000570     -0.003101      0.000929
      5.32754     -2.48030      8.88549        -0.000507     -0.002231     -0.000413
      5.47638      8.72963      1.87938         0.000256     -0.000119      0.001472
      3.47539      5.08352      8.79508         0.000085      0.000220     -0.000323
      1.87459     -5.24868     12.33854         0.001228     -0.000947      0.000836
      2.03221      5.94820      5.46603        -0.000717      0.001503      0.000285
      0.05387      2.30169     12.34085        -0.000469      0.000075     -0.000793
     11.16734     -1.59402      5.45744        -0.001186      0.000432      0.002415
      9.18085     -5.23501     12.34208         0.000146     -0.001680      0.000596
      9.35997      5.93250      5.46005        -0.000429     -0.000935     -0.000356
      7.37654      2.28579     12.34069        -0.001177     -0.001483     -0.000507
     -0.29451      5.43598      1.40809        -0.001366      0.000316     -0.000977
     -2.27695      1.81442      8.30069         0.000376      0.000781     -0.000484
     -2.11641     13.01667      1.36024        -0.001703      0.001120     -0.004901
     -4.09344      9.29831      8.31216        -0.000150     -0.001035      0.000131
      7.02169      5.43752      1.42491        -0.000807     -0.001751      0.000017
      5.04460      1.78295      8.30057        -0.000298     -0.000070     -0.000402
      5.22325     12.95566      1.41669        -0.000827      0.000017      0.000296
      3.23964      9.32064      8.29424         0.000457     -0.001163     -0.000489
      3.83207      5.41008      1.16458        -0.000208     -0.000307     -0.000143
      1.84778      1.77367      8.05127        -0.000065      0.000810     -0.000574
      2.02202     12.90056      1.17804         0.002614      0.002429     -0.001337
      0.03656      9.30512      8.02344         0.000122      0.000889      0.001049
     11.15890      5.38626      1.17437        -0.001194     -0.002876      0.000392
      9.18706      1.74370      8.06552         0.000143     -0.001185      0.000530
      9.34080     12.91231      1.16810        -0.002032      0.001281     -0.001145
      7.36619      9.24539      8.07592         0.001510     -0.002616     -0.004498
     -0.32110     -1.49543      5.75363         0.000555      0.002494     -0.002050
     -2.27219     -5.16996     12.56220         0.000520      0.001120     -0.001432
     -2.09564      5.98059      5.70435        -0.000016      0.002693     -0.000991
     -4.07814      2.33398     12.58012         0.002629     -0.000229     -0.003932
      7.13177     -1.53958      5.71781         0.002366     -0.001706      0.001940
      5.05756     -5.18152     12.58349         0.001058      0.000417     -0.000398
      5.22956      5.98224      5.71635         0.000582     -0.002645      0.001439
      3.24508      2.34348     12.58583        -0.000352     -0.003844     -0.002798
      3.78852      2.45140      1.03499         0.003333     -0.000519      0.001186
      1.71151     -1.22694      8.04192        -0.000985     -0.000360      0.002998
      1.96552      9.92898      1.07304        -0.000886      0.000265     -0.001703
     -0.02170      6.30319      7.94970         0.003883      0.003016     -0.004041
     11.10653      2.40629      1.07948         0.001241      0.000066     -0.000050
      9.16652     -1.23924      7.97860         0.004365     -0.000530      0.002597
      9.30570      9.92697      1.07656        -0.001463      0.001255     -0.000632
      7.31720      6.26819      7.95608         0.000441      0.006157      0.004381
     -0.23206      1.47417      5.80840        -0.001184      0.001387      0.000442
     -2.21827     -2.19303     12.67082         0.006110     -0.002711      0.004807
     -2.05969      8.95630      5.81738        -0.000278      0.001542      0.000531
     -4.01770      5.31247     12.67252        -0.001406     -0.001468     -0.002925
      7.08973      1.44088      5.81682         0.001348     -0.001178      0.001771
      5.09813     -2.20227     12.69124        -0.000538     -0.000299      0.000799
      5.30022      8.96260      5.81166        -0.003687     -0.003096      0.005971
      3.29022      5.32353     12.67560        -0.003604      0.000593      0.000250
      3.62146     -0.15423      2.65530        -0.003367      0.000331     -0.003081
      1.63468     -3.85015      9.63600        -0.002886      0.002831      0.000348
      1.82801      7.31696      2.73528        -0.000384     -0.000323     -0.000257
     -0.14795      3.69890      9.61874         0.000344      0.000909      0.000584
     10.95285     -0.20671      2.74367        -0.000337     -0.000549     -0.000225
      8.97530     -3.85463      9.63169        -0.001986      0.000541      0.000914
      9.16262      7.31220      2.73913         0.000133     -0.003251      0.001042
      7.18087      3.65677      9.62330        -0.000724     -0.000772      0.000927
     -0.09179      4.07160      4.13301         0.003539     -0.003060     -0.004966
     -2.07275      0.42374     11.01390         0.001367      0.001076     -0.001958
     -2.06542     11.53266      4.09776         0.002340      0.004696     -0.000253
     -3.87131      7.92569     11.02060         0.000124     -0.000527     -0.000469
      7.22327      4.05659      4.14882         0.000993     -0.002728      0.000481
      5.23821      0.41340     11.02392        -0.001979     -0.000640     -0.000175
      5.48176     11.56132      4.12183         0.002924     -0.000862     -0.002201
      3.45063      7.93527     11.01084        -0.000825     -0.001253     -0.000678
     -1.82305     -1.98388      5.84263         0.000747      0.001226     -0.000812
     -3.79665     -5.61578     12.70926         0.002931      0.000030      0.001485
     -3.62204      5.54360      5.83458         0.001637      0.001204     -0.001114
     -5.60522      1.89329     12.71627        -0.001650     -0.001597     -0.001876
      5.61112     -2.03593      5.87093         0.002151      0.002712      0.002468
      3.53717     -5.64214     12.72538         0.000292     -0.001252      0.000561
      3.69848      5.55246      5.84996         0.000144      0.000024     -0.001041
      1.71816      1.90625     12.73560        -0.000136     -0.001134      0.001203
      5.35962      5.84991      1.03565        -0.000239      0.000303      0.000112
      3.38117      2.18267      7.91317        -0.000082      0.000693     -0.001435
      3.54761     13.34156      1.06068        -0.001424     -0.001613     -0.000324
      1.57325      9.71422      7.88911        -0.000565     -0.000558      0.002232
     12.68676      5.82763      1.03046         0.000460      0.001385     -0.001259
     10.70697      2.20031      7.90853         0.000150      0.002102      0.001792
     10.86596     13.36345      1.02143        -0.001849      0.000456     -0.002804
      8.89125      9.68926      7.93690        -0.003105     -0.001247      0.001716
      3.93202      1.38991      2.25409        -0.000042     -0.001272      0.000529
      1.81753     -2.25258      9.28231        -0.003822     -0.001689      0.001292
      2.09302      8.88314      2.31002        -0.000799     -0.000022     -0.002145
      0.10217      5.27378      9.20232        -0.001515      0.000258      0.002262
     11.22007      1.35930      2.31744         0.000265      0.000384     -0.000671
      9.27405     -2.29155      9.21051         0.002522     -0.001680      0.002140
      9.42174      8.88119      2.31562        -0.001912     -0.000461      0.001274
      7.45063      5.21891      9.18774         0.000214     -0.000054      0.001659
     -0.35412      2.50562      4.56218        -0.000881      0.002797     -0.000098
     -2.33919     -1.14345     11.43756         0.000324      0.000836      0.000315
     -2.23232     10.00352      4.55761         0.002463      0.004371      0.000299
     -4.14280      6.36113     11.44301         0.000337      0.000951      0.000048
      6.96061      2.49018      4.58324         0.001956     -0.002119     -0.000046
      4.97270     -1.15129     11.45803        -0.002477     -0.000240      0.001553
      5.18857     10.00361      4.56535         0.002083     -0.002356     -0.001040
      3.17951      6.36988     11.43701        -0.001653      0.000161     -0.000729
      5.05395      2.38238      0.08949         0.002834     -0.001181      0.001157
      2.98064     -1.42398      7.08488         0.003035     -0.001729      0.004385
      3.22400      9.87471      0.10968        -0.001456      0.001156     -0.001230
      1.24037      6.22623      6.99073        -0.001203      0.002231      0.001868
     12.36979      2.32257      0.12152         0.000540      0.000123      0.000586
     10.40974     -1.33066      7.00013         0.003782     -0.001084      0.001636
     10.57303      9.84661      0.12385        -0.000742     -0.001004      0.000286
      8.57189      6.20912      6.98744        -0.000414     -0.000907      0.000775
     -1.48835      1.54958      6.77072        -0.001670      0.002294     -0.001543
     -3.47534     -2.12444     13.63649        -0.001668     -0.000035     -0.001771
     -3.31307      9.03456      6.77510         0.000013      0.000904     -0.000464
     -5.28576      5.38460     13.62570        -0.002522     -0.001848     -0.004584
      5.81337      1.47282      6.76347         0.000472     -0.002107     -0.000106
      3.84055     -2.13711     13.65486        -0.000367     -0.001664     -0.000898
      4.03102      9.05653      6.76160         0.000588     -0.000912     -0.001534
      2.02703      5.40522     13.63349        -0.001343     -0.000993     -0.000912
      4.83620     -1.09227      2.12815         0.000211     -0.000139     -0.001192
      2.88563     -4.65664      8.96089        -0.000309      0.002363     -0.000616
      3.05964      6.45414      2.11208        -0.000345      0.000070      0.001028
      1.08810      2.84525      8.97874        -0.000419      0.000312     -0.001513
     12.18341     -1.07868      2.12487        -0.001677     -0.001471     -0.000208
     10.19698     -4.74332      9.02049        -0.002114     -0.001347      0.004360
     10.39916      6.44598      2.12026        -0.000982      0.000968      0.000702
      8.41738      2.78170      9.02237         0.000316     -0.001672      0.001395
     -1.32309      4.94319      4.74928        -0.001030      0.002166     -0.003118
     -3.30799      1.28497     11.63704        -0.000101     -0.000168     -0.001859
      0.49829     -2.55047      4.82628        -0.002061      0.000820     -0.001564
     -5.10132      8.80813     11.62727         0.000094      0.001791     -0.001181
      5.98921      4.92397      4.77068        -0.001231     -0.002694      0.000135
      4.00911      1.28939     11.63928        -0.001944      0.002578      0.000483
      4.28193     12.46153      4.75586         0.000719     -0.002710      0.001139
      2.22897      8.81357     11.63325         0.003056      0.001830     -0.001297
      3.64457     -0.16217      4.26897        -0.007410     -0.006380     -0.003454
      1.75216     -3.92303     11.22381         0.001214     -0.000513      0.001874
      1.91872      7.27556      4.33530        -0.000823      0.001374     -0.000178
     -0.05422      3.63450     11.21572         0.001175      0.001663     -0.000412
     11.03247     -0.25982      4.34269        -0.002038     -0.000162      0.000512
      9.04251     -3.89775     11.22944        -0.001839     -0.000884      0.002335
      9.24389      7.26601      4.33842        -0.001258     -0.000440     -0.000172
      7.24745      3.62017     11.22254        -0.002677     -0.001056      0.001206
     -0.17158      4.10905      2.53430        -0.000066      0.000653     -0.001410
     -2.15296      0.47773      9.41605         0.000651      0.001067     -0.001904
     -1.96435     11.69754      2.53624         0.004896      0.005427      0.000798
     -3.95010      7.96399      9.42210        -0.000440     -0.000799     -0.000364
      7.13351      4.10495      2.55032        -0.000991     -0.001640      0.000142
      5.15354      0.45038      9.42371         0.000418      0.000409     -0.001051
      5.37725     11.61131      2.52641         0.000656     -0.001364      0.003691
      3.36083      7.98791      9.41204         0.002865     -0.001343     -0.000262
      3.67087      3.90389      1.75371         0.000078      0.000292     -0.000189
      1.66841      0.26924      8.65519         0.000093      0.001519     -0.000170
      1.84392     11.39775      1.77220        -0.001984     -0.004547      0.000711
     -0.15427      7.79544      8.59275        -0.002291      0.000816      0.001818
     11.00261      3.87942      1.76459         0.000167      0.002850      0.000803
      9.05811      0.23341      8.65717         0.004127     -0.000430      0.000941
      9.20870     11.40341      1.75988        -0.000298     -0.004407     -0.000528
      7.20284      7.73576      8.65338        -0.001033     -0.000713     -0.000634
     -0.12996     -0.01121      5.14010        -0.001375      0.000825     -0.000901
     -2.11409     -3.66157     11.97212        -0.000338      0.000539     -0.000769
     -1.92541      7.49776      5.12722        -0.001316      0.001028     -0.001630
     -3.90791      3.84070     11.99301        -0.001424     -0.001076     -0.003042
      7.21898     -0.03176      5.12557         0.004453     -0.001155      0.002039
      5.20571     -3.67172     11.99586         0.001168     -0.000701      0.000586
      5.40008      7.48978      5.13101         0.003201     -0.001874      0.001900
      3.40180      3.85010     11.99417        -0.001235      0.001432      0.000931
      1.31336      4.54051      4.72701        -0.000543      0.001842     -0.000268
     -0.66964      0.89201     11.61139         0.000388      0.001192     -0.000694
     -0.49872     11.95697      4.63231         0.000160      0.004484      0.006422
     -2.46452      8.37972     11.62123         0.000625     -0.000669     -0.000973
      8.63098      4.52396      4.73447         0.000340     -0.001949     -0.000125
      6.64705      0.87938     11.61006        -0.000608     -0.001395      0.000130
      6.89063     12.01368      4.71555         0.000833     -0.000402      0.000928
      4.86112      8.39447     11.59973         0.002600     -0.001552      0.001105
      2.21049     -0.61610      2.08281         0.002610      0.003536     -0.009671
      0.23877     -4.33342      9.03794        -0.000801     -0.001041      0.001777
      0.42078      6.84751      2.14768        -0.000456     -0.000575     -0.000755
     -1.55303      3.22420      9.03107         0.001506      0.002003     -0.000009
      9.54653     -0.67287      2.15181        -0.001213     -0.000587      0.000253
      7.56698     -4.30477      9.02621         0.002062      0.002076      0.002142
      7.75674      6.84341      2.15061        -0.000252     -0.000897     -0.001075
      5.78109      3.18875      9.01677         0.000322     -0.000395     -0.001136
      1.17277      1.77520      6.56941        -0.000359      0.001260      0.000354
     -0.81870     -1.88265     13.44226        -0.002176     -0.000374     -0.000314
     -0.65802      9.35953      6.53783         0.001087     -0.000252      0.001153
     -2.62749      5.62689     13.45725        -0.001271     -0.002356      0.000081
      8.47829      1.75732      6.59742         0.000356     -0.001190      0.001945
      6.49978     -1.89540     13.45725        -0.001695      0.002227      0.000724
      6.69148      9.27233      6.59050        -0.000274      0.001520      0.000952
      4.68539      5.63101     13.45240        -0.002961      0.001163     -0.000561
      2.38744      2.12940      0.28034         0.001214      0.000787     -0.001778
      0.33421     -1.52450      7.23916         0.000573      0.002609     -0.001971
      0.56586      9.61385      0.30671        -0.000632     -0.000715     -0.002128
     -1.41502      5.96188      7.18229         0.000982      0.001784     -0.001160
      9.70943      2.10419      0.30491         0.001007      0.000202     -0.000465
      7.77388     -1.54875      7.20352         0.002689     -0.000911      0.001655
      7.90819      9.62605      0.30301        -0.000425      0.000413      0.001654
      5.91405      5.95741      7.19380        -0.001385     -0.002327      0.001027
      3.92908     -1.41116      5.54238         0.000212      0.003392      0.005724
 -----------------------------------------------------------------------------------
    total drift:                                0.005394     -0.018106      0.013623


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10103680 eV

  energy  without entropy=    -2090.10103680  energy(sigma->0) =    -2090.10103680

 d Force = 0.4192047E-04[ 0.350E-04, 0.489E-04]  d Energy = 0.4132110E-04 0.599E-06
 d Force = 0.6225679E-01[ 0.623E-01, 0.623E-01]  d Ewald  = 0.6225707E-01-0.285E-06


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


    POTLOK:  cpu time      2.8943: real time      2.9069


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.107E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6565
 eigenvalue spectrum of G is  1.7179  0.1923  0.0594


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


    WAVPRE:  cpu time      5.0078: real time      6.2408
    FEWALD:  cpu time      0.0133: real time      0.0134

 real space projection operators:
  total allocation   :      20742.10 KBytes
  max/ min on nodes  :       1241.01        469.18

    ORTHCH:  cpu time      0.5906: real time      0.5934
    POTLOK:  cpu time      2.8730: real time      2.8852
    EDDIAG:  cpu time    286.6915: real time    288.1287
    CHARGE:  cpu time      0.1779: real time      0.1787
 writing wavefunctions
     LOOP+:  cpu time   5522.9817: real time   5557.4682


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.9277: real time      0.9552
    SETDIJ:  cpu time      2.6828: real time      2.6947
    TRIAL :  cpu time    288.1659: real time    289.6164
    CORREC:  cpu time    360.2301: real time    361.8518
    CHARGE:  cpu time      1.9507: real time      1.9601
    --------------------------------------------
      LOOP:  cpu time    653.9700: real time    657.0911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2891752E-03  (-0.2556965E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158393 magnetization       3.7737035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.54229407
  -Hartree energ DENC   =    -27069.51070832
  -exchange      EXHF   =      4802.80407153
  -V(xc)+E(xc)   XCENC  =      1968.66249432
  PAW double counting   =    318989.95395708  -318112.36032073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.88566618
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10074727 eV

  energy without entropy =    -2090.10074727  energy(sigma->0) =    -2090.10074727
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2080: real time      0.2089
    SETDIJ:  cpu time      2.6871: real time      2.6957
    TRIAL :  cpu time    288.6529: real time    289.7675
    CORREC:  cpu time    291.3125: real time    292.3918
    CHARGE:  cpu time      0.1748: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time    583.0910: real time    585.2975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2557066E-03  (-0.5216222E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158889 magnetization       3.7737082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.54229407
  -Hartree energ DENC   =    -27069.49922846
  -exchange      EXHF   =      4802.80386792
  -V(xc)+E(xc)   XCENC  =      1968.66242282
  PAW double counting   =    318991.13603679  -318113.54231826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89720882
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10100298 eV

  energy without entropy =    -2090.10100298  energy(sigma->0) =    -2090.10100298
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1852: real time      0.1861
    SETDIJ:  cpu time      2.6836: real time      2.6939
    TRIAL :  cpu time    289.5361: real time    290.7895
    CORREC:  cpu time    291.2049: real time    292.4304
    CHARGE:  cpu time      0.1744: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time    583.7853: real time    586.2887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5216215E-04  (-0.9405800E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158958 magnetization       3.7737114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.54229407
  -Hartree energ DENC   =    -27069.50623709
  -exchange      EXHF   =      4802.80425270
  -V(xc)+E(xc)   XCENC  =      1968.66260047
  PAW double counting   =    318990.55739736  -318112.96370134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89079227
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10105514 eV

  energy without entropy =    -2090.10105514  energy(sigma->0) =    -2090.10105514
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1851: real time      0.1860
    SETDIJ:  cpu time      2.6739: real time      2.6844
    TRIAL :  cpu time    289.4778: real time    290.7451
    CORREC:  cpu time    292.9118: real time    294.2073
    CHARGE:  cpu time      1.2051: real time      1.2101
    --------------------------------------------
      LOOP:  cpu time    586.4656: real time    589.0469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9403365E-05  (-0.2398034E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158903 magnetization       3.7737138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.54229407
  -Hartree energ DENC   =    -27069.50580489
  -exchange      EXHF   =      4802.80415769
  -V(xc)+E(xc)   XCENC  =      1968.66254900
  PAW double counting   =    318990.17945747  -318112.58578005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89106881
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10106454 eV

  energy without entropy =    -2090.10106454  energy(sigma->0) =    -2090.10106454
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2014: real time      0.2025
    SETDIJ:  cpu time      2.6827: real time      2.6929
    TRIAL :  cpu time    288.1123: real time    289.4198
    CORREC:  cpu time    290.6390: real time    292.4181
    CHARGE:  cpu time      0.1753: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time    581.8761: real time    584.9827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2398222E-05  (-0.6784291E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158924 magnetization       3.7737142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.54229407
  -Hartree energ DENC   =    -27069.50611591
  -exchange      EXHF   =      4802.80425289
  -V(xc)+E(xc)   XCENC  =      1968.66257895
  PAW double counting   =    318990.14072538  -318112.54698648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89094679
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10106694 eV

  energy without entropy =    -2090.10106694  energy(sigma->0) =    -2090.10106694
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1857: real time      0.1865
    SETDIJ:  cpu time      2.6741: real time      2.6843
    TRIAL :  cpu time    314.0378: real time    315.4284
    CORREC:  cpu time    300.0843: real time    301.4023
    EDDIAG:  cpu time    318.0262: real time    319.4383
    CHARGE:  cpu time      0.1797: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time    935.1888: real time    939.3297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6784849E-06  (-0.2195718E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158962 magnetization       3.7737146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.54229407
  -Hartree energ DENC   =    -27069.50578042
  -exchange      EXHF   =      4802.80427955
  -V(xc)+E(xc)   XCENC  =      1968.66257805
  PAW double counting   =    318990.28453971  -318112.69080722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89129153
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10106762 eV

  energy without entropy =    -2090.10106762  energy(sigma->0) =    -2090.10106762
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9298


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2435       2  -5.0954       3  -5.3187       4  -5.1159       5  -5.1441
       6  -5.1407       7  -5.1880       8  -5.1630       9  -5.1569      10  -5.1607
      11  -5.2946      12  -5.1097      13  -5.1636      14  -5.2347      15  -5.1365
      16  -5.1511      17 -70.6562      18 -70.7743      19 -70.7212      20 -70.7576
      21 -70.7355      22 -70.7335      23 -70.7188      24 -70.7600      25 -70.7100
      26 -71.0883      27 -70.7657      28 -70.7312      29 -70.7542      30 -70.7695
      31 -70.8281      32 -81.9800      33 -82.0588      34 -82.0764      35 -82.1276
      36 -81.9953      37 -81.9851      38 -82.0228      39 -82.0221      40 -82.2830
      41 -81.9876      42 -82.0345      43 -81.9708      44 -82.1373      45 -81.9730
      46 -82.0092      47 -81.9622      48 -81.9683      49 -82.2410      50 -81.9918
      51 -82.0079      52 -81.9788      53 -81.9880      54 -81.9793      55 -81.9733
      56 -82.0232      57 -81.9734      58 -82.3065      59 -82.0149      60 -82.0522
      61 -81.9605      62 -82.0587      63 -81.9629      64 -81.9360      65 -81.6686
      66 -81.6694      67 -81.6422      68 -81.6415      69 -81.6722      70 -81.6405
      71 -81.6168      72 -81.6636      73 -81.5920      74 -82.9192      75 -81.6326
      76 -81.6562      77 -81.6232      78 -81.7086      79 -81.6312      80 -63.5422
      81 -63.4128      82 -63.4278      83 -63.4070      84 -63.9783      85 -63.4052
      86 -63.4465      87 -63.3811      88 -63.4136      89 -63.4487      90 -63.4570
      91 -63.5074      92 -63.4390      93 -63.3914      94 -63.5516      95 -63.4515
      96 -64.3964      97 -64.3655      98 -64.2678      99 -64.2391     100 -64.2411
     101 -64.2791     102 -64.2417     103 -64.2286     104 -64.2706     105 -64.2121
     106 -65.0620     107 -64.2461     108 -64.2728     109 -64.2294     110 -64.3422
     111 -64.2281     112 -63.3189     113 -64.1000     114 -63.3159     115 -63.3402
     116 -63.3329     117 -63.3591     118 -63.3203     119 -63.3203     120 -63.3317
     121 -63.3278     122 -63.4934     123 -63.4542     124 -63.4070     125 -63.2972
     126 -63.4268     127 -63.3134     128 -64.3532     129 -64.2144     130 -64.1445
     131 -64.1575     132 -64.1384     133 -64.1659     134 -64.1408     135 -64.1088
     136 -64.1572     137 -64.0937     138 -64.9541     139 -64.1298     140 -64.1528
     141 -64.1037     142 -64.2699     143 -64.1149     144 -63.9391     145 -63.0839
     146 -63.1612     147 -63.0821     148 -63.1204     149 -63.1001     150 -63.1118
     151 -63.0758     152 -63.1271     153 -63.0573     154 -64.2479     155 -63.0993
     156 -63.1051     157 -63.0986     158 -63.1597     159 -63.1151     160 -64.1510
     161 -64.3218     162 -64.1891     163 -64.1851     164 -64.1278     165 -64.1499
     166 -64.1527     167 -64.1499     168 -64.2908     169 -64.1233     170 -64.2951
     171 -64.1394     172 -64.2607     173 -64.1264     174 -64.1733     175 -64.1031
     176 -63.1318     177 -63.0513     178 -66.8790     179 -63.0983     180 -63.0992
     181 -63.0702     182 -63.1684     183 -63.0898     184 -63.4040     185 -63.1396
     186 -63.1363     187 -63.0709     188 -63.0927     189 -63.1555     190 -63.0824
     191 -63.0989     192 -64.2644     193 -64.2148     194 -64.4390     195 -64.2694
     196 -64.2482     197 -64.1975     198 -64.2982     199 -64.2166     200 -64.2262
     201 -64.4897     202 -64.2184     203 -64.2225     204 -64.2125     205 -64.3042
     206 -64.2002     207 -64.2160     208 -42.8183



 E-fermi :  -1.5063     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8943992970

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6810      1.00000
      2     -23.8255      1.00000
      3     -23.7277      1.00000
      4     -23.7118      1.00000
      5     -23.7047      1.00000
      6     -23.6431      1.00000
      7     -23.5778      1.00000
      8     -23.5480      1.00000
      9     -23.5042      1.00000
     10     -23.4552      1.00000
     11     -23.3449      1.00000
     12     -23.3299      1.00000
     13     -23.2988      1.00000
     14     -23.2525      1.00000
     15     -23.2287      1.00000
     16     -23.2246      1.00000
     17     -23.1833      1.00000
     18     -23.1721      1.00000
     19     -23.0699      1.00000
     20     -23.0253      1.00000
     21     -23.0095      1.00000
     22     -22.9983      1.00000
     23     -22.9758      1.00000
     24     -22.9532      1.00000
     25     -22.9478      1.00000
     26     -22.9393      1.00000
     27     -22.9246      1.00000
     28     -22.9034      1.00000
     29     -22.8839      1.00000
     30     -22.6905      1.00000
     31     -22.5911      1.00000
     32     -22.5818      1.00000
     33     -22.5600      1.00000
     34     -22.4908      1.00000
     35     -22.4523      1.00000
     36     -22.3790      1.00000
     37     -22.3739      1.00000
     38     -22.3423      1.00000
     39     -22.3184      1.00000
     40     -22.2967      1.00000
     41     -22.2952      1.00000
     42     -22.2838      1.00000
     43     -22.2727      1.00000
     44     -22.2477      1.00000
     45     -22.2170      1.00000
     46     -22.1151      1.00000
     47     -22.0735      1.00000
     48     -21.9510      1.00000
     49     -21.8986      1.00000
     50     -21.8840      1.00000
     51     -21.8686      1.00000
     52     -21.8564      1.00000
     53     -21.8489      1.00000
     54     -21.8210      1.00000
     55     -21.8135      1.00000
     56     -21.8072      1.00000
     57     -21.7883      1.00000
     58     -21.7860      1.00000
     59     -21.7829      1.00000
     60     -21.7749      1.00000
     61     -21.7720      1.00000
     62     -21.7707      1.00000
     63     -21.7655      1.00000
     64     -21.7644      1.00000
     65     -21.7515      1.00000
     66     -21.7495      1.00000
     67     -21.7401      1.00000
     68     -21.6743      1.00000
     69     -21.6455      1.00000
     70     -21.6142      1.00000
     71     -21.4966      1.00000
     72     -21.4834      1.00000
     73     -21.4735      1.00000
     74     -21.4332      1.00000
     75     -21.4188      1.00000
     76     -21.3945      1.00000
     77     -21.3817      1.00000
     78     -21.3682      1.00000
     79     -21.3416      1.00000
     80     -21.3378      1.00000
     81     -21.3246      1.00000
     82     -21.3154      1.00000
     83     -21.3033      1.00000
     84     -21.2869      1.00000
     85     -21.2129      1.00000
     86     -21.1765      1.00000
     87     -21.1134      1.00000
     88     -21.1006      1.00000
     89     -21.0912      1.00000
     90     -21.0836      1.00000
     91     -21.0664      1.00000
     92     -21.0571      1.00000
     93     -21.0432      1.00000
     94     -21.0206      1.00000
     95     -21.0174      1.00000
     96     -21.0046      1.00000
     97     -21.0010      1.00000
     98     -20.9811      1.00000
     99     -20.9722      1.00000
    100     -20.9601      1.00000
    101     -20.9543      1.00000
    102     -20.9460      1.00000
    103     -20.9388      1.00000
    104     -20.9308      1.00000
    105     -20.9229      1.00000
    106     -20.9161      1.00000
    107     -20.9114      1.00000
    108     -20.8960      1.00000
    109     -20.8936      1.00000
    110     -20.8915      1.00000
    111     -20.8866      1.00000
    112     -20.8806      1.00000
    113     -20.8499      1.00000
    114     -20.8423      1.00000
    115     -20.7473      1.00000
    116     -20.7367      1.00000
    117     -20.7308      1.00000
    118     -20.7168      1.00000
    119     -20.6929      1.00000
    120     -20.6854      1.00000
    121     -20.6630      1.00000
    122     -20.5668      1.00000
    123     -20.5599      1.00000
    124     -20.5478      1.00000
    125     -20.5383      1.00000
    126     -20.5238      1.00000
    127     -20.5086      1.00000
    128     -20.4877      1.00000
    129     -13.6152      1.00000
    130     -13.5788      1.00000
    131     -13.5681      1.00000
    132     -13.5504      1.00000
    133     -13.5488      1.00000
    134     -13.5191      1.00000
    135     -13.5179      1.00000
    136     -13.5091      1.00000
    137     -13.4938      1.00000
    138     -13.4925      1.00000
    139     -13.4884      1.00000
    140     -13.4625      1.00000
    141     -13.4534      1.00000
    142     -13.4501      1.00000
    143     -13.4481      1.00000
    144     -13.4443      1.00000
    145     -13.4424      1.00000
    146     -13.4379      1.00000
    147     -13.4297      1.00000
    148     -13.4242      1.00000
    149     -13.4214      1.00000
    150     -13.4206      1.00000
    151     -13.4198      1.00000
    152     -13.4189      1.00000
    153     -13.4155      1.00000
    154     -13.4098      1.00000
    155     -13.4030      1.00000
    156     -13.3999      1.00000
    157     -13.3973      1.00000
    158     -13.3963      1.00000
    159     -13.3954      1.00000
    160     -13.3920      1.00000
    161     -13.3878      1.00000
    162     -13.3770      1.00000
    163     -13.3757      1.00000
    164     -13.3740      1.00000
    165     -13.3675      1.00000
    166     -13.3667      1.00000
    167     -13.3656      1.00000
    168     -13.3633      1.00000
    169     -13.3570      1.00000
    170     -13.3564      1.00000
    171     -13.3511      1.00000
    172     -13.3456      1.00000
    173     -13.3438      1.00000
    174     -13.3244      1.00000
    175     -13.3164      1.00000
    176     -13.3058      1.00000
    177     -11.7205      1.00000
    178     -11.4837      1.00000
    179     -11.4114      1.00000
    180     -11.3089      1.00000
    181     -11.1036      1.00000
    182     -11.0400      1.00000
    183     -10.9009      1.00000
    184     -10.8970      1.00000
    185     -10.7987      1.00000
    186     -10.7667      1.00000
    187     -10.7361      1.00000
    188     -10.6841      1.00000
    189     -10.6299      1.00000
    190     -10.6153      1.00000
    191     -10.5793      1.00000
    192     -10.4904      1.00000
    193     -10.3166      1.00000
    194     -10.1919      1.00000
    195     -10.1362      1.00000
    196     -10.1033      1.00000
    197     -10.0744      1.00000
    198     -10.0292      1.00000
    199     -10.0054      1.00000
    200      -9.9706      1.00000
    201      -9.8905      1.00000
    202      -9.8453      1.00000
    203      -9.8051      1.00000
    204      -9.7782      1.00000
    205      -9.7216      1.00000
    206      -9.5881      1.00000
    207      -9.4910      1.00000
    208      -9.3270      1.00000
    209      -9.2422      1.00000
    210      -9.1915      1.00000
    211      -9.0501      1.00000
    212      -8.9752      1.00000
    213      -8.9158      1.00000
    214      -8.8802      1.00000
    215      -8.8501      1.00000
    216      -8.8373      1.00000
    217      -8.8267      1.00000
    218      -8.7926      1.00000
    219      -8.7705      1.00000
    220      -8.7579      1.00000
    221      -8.6455      1.00000
    222      -8.5742      1.00000
    223      -8.5219      1.00000
    224      -8.4175      1.00000
    225      -8.3723      1.00000
    226      -8.2368      1.00000
    227      -8.2222      1.00000
    228      -8.1804      1.00000
    229      -8.1181      1.00000
    230      -8.0650      1.00000
    231      -8.0237      1.00000
    232      -7.9814      1.00000
    233      -7.9733      1.00000
    234      -7.9367      1.00000
    235      -7.9173      1.00000
    236      -7.9133      1.00000
    237      -7.9056      1.00000
    238      -7.8724      1.00000
    239      -7.8624      1.00000
    240      -7.8317      1.00000
    241      -7.8219      1.00000
    242      -7.8111      1.00000
    243      -7.7945      1.00000
    244      -7.7626      1.00000
    245      -7.7397      1.00000
    246      -7.7177      1.00000
    247      -7.6898      1.00000
    248      -7.6732      1.00000
    249      -7.6594      1.00000
    250      -7.6375      1.00000
    251      -7.5823      1.00000
    252      -7.5318      1.00000
    253      -7.5182      1.00000
    254      -7.5064      1.00000
    255      -7.4785      1.00000
    256      -7.4506      1.00000
    257      -7.4431      1.00000
    258      -7.3975      1.00000
    259      -7.3634      1.00000
    260      -7.3259      1.00000
    261      -7.3131      1.00000
    262      -7.2747      1.00000
    263      -6.9746      1.00000
    264      -6.8797      1.00000
    265      -6.8531      1.00000
    266      -6.8160      1.00000
    267      -6.7842      1.00000
    268      -6.7723      1.00000
    269      -6.7592      1.00000
    270      -6.7370      1.00000
    271      -6.7192      1.00000
    272      -6.7155      1.00000
    273      -6.7116      1.00000
    274      -6.6975      1.00000
    275      -6.6593      1.00000
    276      -6.6429      1.00000
    277      -6.6071      1.00000
    278      -6.5938      1.00000
    279      -6.5818      1.00000
    280      -6.5485      1.00000
    281      -6.5428      1.00000
    282      -6.5145      1.00000
    283      -6.4825      1.00000
    284      -6.4505      1.00000
    285      -6.4296      1.00000
    286      -6.3914      1.00000
    287      -6.3853      1.00000
    288      -6.3801      1.00000
    289      -6.3569      1.00000
    290      -6.3482      1.00000
    291      -6.3296      1.00000
    292      -6.2859      1.00000
    293      -6.2738      1.00000
    294      -6.2541      1.00000
    295      -6.2453      1.00000
    296      -6.2155      1.00000
    297      -6.2119      1.00000
    298      -6.2091      1.00000
    299      -6.2043      1.00000
    300      -6.1543      1.00000
    301      -6.1288      1.00000
    302      -6.1229      1.00000
    303      -6.1011      1.00000
    304      -6.0861      1.00000
    305      -6.0532      1.00000
    306      -6.0421      1.00000
    307      -6.0377      1.00000
    308      -6.0099      1.00000
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    680      10.7165      0.00000
 Fermi energy:        -1.5063482125

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7136      1.00000
      3     -23.7071      1.00000
      4     -23.6930      1.00000
      5     -23.6383      1.00000
      6     -23.5732      1.00000
      7     -23.5633      1.00000
      8     -23.5416      1.00000
      9     -23.4988      1.00000
     10     -23.3202      1.00000
     11     -23.3061      1.00000
     12     -23.2867      1.00000
     13     -23.2442      1.00000
     14     -23.2232      1.00000
     15     -23.2173      1.00000
     16     -23.1787      1.00000
     17     -23.1551      1.00000
     18     -23.0833      1.00000
     19     -23.0067      1.00000
     20     -22.9977      1.00000
     21     -22.9859      1.00000
     22     -22.9614      1.00000
     23     -22.9466      1.00000
     24     -22.9380      1.00000
     25     -22.9341      1.00000
     26     -22.9190      1.00000
     27     -22.8985      1.00000
     28     -22.8790      1.00000
     29     -22.7359      1.00000
     30     -22.5670      1.00000
     31     -22.5579      1.00000
     32     -22.5451      1.00000
     33     -22.4855      1.00000
     34     -22.4467      1.00000
     35     -22.3721      1.00000
     36     -22.3662      1.00000
     37     -22.3283      1.00000
     38     -22.3106      1.00000
     39     -22.2901      1.00000
     40     -22.2846      1.00000
     41     -22.2702      1.00000
     42     -22.2572      1.00000
     43     -22.2421      1.00000
     44     -22.2112      1.00000
     45     -22.0917      1.00000
     46     -22.0545      1.00000
     47     -21.9382      1.00000
     48     -21.8877      1.00000
     49     -21.8747      1.00000
     50     -21.8593      1.00000
     51     -21.8479      1.00000
     52     -21.8400      1.00000
     53     -21.8103      1.00000
     54     -21.8012      1.00000
     55     -21.7831      1.00000
     56     -21.7800      1.00000
     57     -21.7777      1.00000
     58     -21.7692      1.00000
     59     -21.7667      1.00000
     60     -21.7660      1.00000
     61     -21.7602      1.00000
     62     -21.7596      1.00000
     63     -21.7465      1.00000
     64     -21.7446      1.00000
     65     -21.7348      1.00000
     66     -21.6725      1.00000
     67     -21.6153      1.00000
     68     -21.4986      1.00000
     69     -21.4914      1.00000
     70     -21.4772      1.00000
     71     -21.4319      1.00000
     72     -21.4266      1.00000
     73     -21.4007      1.00000
     74     -21.3782      1.00000
     75     -21.3692      1.00000
     76     -21.3456      1.00000
     77     -21.3368      1.00000
     78     -21.3174      1.00000
     79     -21.3112      1.00000
     80     -21.2975      1.00000
     81     -21.2840      1.00000
     82     -21.2625      1.00000
     83     -21.2427      1.00000
     84     -21.2188      1.00000
     85     -21.1617      1.00000
     86     -21.1410      1.00000
     87     -21.0944      1.00000
     88     -21.0908      1.00000
     89     -21.0820      1.00000
     90     -21.0588      1.00000
     91     -21.0545      1.00000
     92     -21.0508      1.00000
     93     -21.0135      1.00000
     94     -21.0114      1.00000
     95     -20.9987      1.00000
     96     -20.9961      1.00000
     97     -20.9756      1.00000
     98     -20.9652      1.00000
     99     -20.9542      1.00000
    100     -20.9525      1.00000
    101     -20.9407      1.00000
    102     -20.9342      1.00000
    103     -20.9259      1.00000
    104     -20.9201      1.00000
    105     -20.9123      1.00000
    106     -20.9064      1.00000
    107     -20.8919      1.00000
    108     -20.8892      1.00000
    109     -20.8876      1.00000
    110     -20.8818      1.00000
    111     -20.8775      1.00000
    112     -20.8734      1.00000
    113     -20.8447      1.00000
    114     -20.8373      1.00000
    115     -20.7414      1.00000
    116     -20.7313      1.00000
    117     -20.7254      1.00000
    118     -20.7119      1.00000
    119     -20.6879      1.00000
    120     -20.6803      1.00000
    121     -20.6582      1.00000
    122     -20.5615      1.00000
    123     -20.5544      1.00000
    124     -20.5425      1.00000
    125     -20.5337      1.00000
    126     -20.5190      1.00000
    127     -20.5035      1.00000
    128     -20.4831      1.00000
    129     -13.6104      1.00000
    130     -13.5747      1.00000
    131     -13.5637      1.00000
    132     -13.5463      1.00000
    133     -13.5443      1.00000
    134     -13.5145      1.00000
    135     -13.5139      1.00000
    136     -13.5056      1.00000
    137     -13.4903      1.00000
    138     -13.4884      1.00000
    139     -13.4847      1.00000
    140     -13.4578      1.00000
    141     -13.4499      1.00000
    142     -13.4471      1.00000
    143     -13.4455      1.00000
    144     -13.4412      1.00000
    145     -13.4395      1.00000
    146     -13.4349      1.00000
    147     -13.4273      1.00000
    148     -13.4216      1.00000
    149     -13.4191      1.00000
    150     -13.4181      1.00000
    151     -13.4172      1.00000
    152     -13.4164      1.00000
    153     -13.4130      1.00000
    154     -13.4072      1.00000
    155     -13.4007      1.00000
    156     -13.3975      1.00000
    157     -13.3950      1.00000
    158     -13.3940      1.00000
    159     -13.3933      1.00000
    160     -13.3887      1.00000
    161     -13.3856      1.00000
    162     -13.3747      1.00000
    163     -13.3735      1.00000
    164     -13.3713      1.00000
    165     -13.3650      1.00000
    166     -13.3642      1.00000
    167     -13.3635      1.00000
    168     -13.3610      1.00000
    169     -13.3547      1.00000
    170     -13.3542      1.00000
    171     -13.3488      1.00000
    172     -13.3435      1.00000
    173     -13.3416      1.00000
    174     -13.3222      1.00000
    175     -13.3143      1.00000
    176     -13.3037      1.00000
    177     -11.6737      1.00000
    178     -11.4559      1.00000
    179     -11.3836      1.00000
    180     -11.2958      1.00000
    181     -11.0396      1.00000
    182     -10.9736      1.00000
    183     -10.8920      1.00000
    184     -10.8452      1.00000
    185     -10.7629      1.00000
    186     -10.7471      1.00000
    187     -10.6931      1.00000
    188     -10.6538      1.00000
    189     -10.6218      1.00000
    190     -10.5889      1.00000
    191     -10.5502      1.00000
    192     -10.4647      1.00000
    193     -10.2111      1.00000
    194     -10.1276      1.00000
    195     -10.1079      1.00000
    196     -10.0547      1.00000
    197     -10.0281      1.00000
    198      -9.9828      1.00000
    199      -9.9591      1.00000
    200      -9.8825      1.00000
    201      -9.8517      1.00000
    202      -9.8027      1.00000
    203      -9.7739      1.00000
    204      -9.7165      1.00000
    205      -9.2597      1.00000
    206      -9.1210      1.00000
    207      -8.9961      1.00000
    208      -8.9381      1.00000
    209      -8.9014      1.00000
    210      -8.8492      1.00000
    211      -8.8400      1.00000
    212      -8.8221      1.00000
    213      -8.8016      1.00000
    214      -8.7873      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
-14.274  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.291  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.400  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.418   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.399  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.026  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.538   0.047  -0.001  -0.026  -0.005  -0.015  -0.019   0.011
 -0.815  -0.081   0.137   0.838   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.538  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.047   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.009  -0.015  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.032   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.028   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.027   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.254
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.207
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.287
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.345   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.722   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.291
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.126 628.336   6.279 873.742



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.159   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    618.9539: real time    628.1845
    FORNL :  cpu time      2.3890: real time      2.4004
    STRESS:  cpu time      6.3735: real time      6.9664
    FORCOR:  cpu time      3.5607: real time      3.6150
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.19940-13354.60545-14537.39908   287.50186  -262.05374   847.88888
  Hartree  8687.41164  9735.37452  8646.71956   178.86966  -189.61290   689.23517
  E(xc)   -3262.52088 -3258.47791 -3261.69337    -0.92777     0.10863     0.37675
  Local   -9993.07729-12205.57155 -9916.94509  -460.61172   451.77180 -1536.77850
  n-local  -527.48636  -577.44044  -540.89146    13.05545    -2.18461    -4.55519
  augment   651.10433   657.08433   651.04486    -4.08178     0.32639    -0.33731
  Kinetic 19632.17279 19646.18602 19617.29957   -11.48675    12.23681     2.40805
  Fock    -3084.91514 -3081.98883 -3084.68386    -0.06857    -1.04810     0.52724
  -------------------------------------------------------------------------------------
  Total     -38.28992   -42.21892   -29.32849     2.25038     9.54428    -1.23491
  in kB     -20.24161   -22.31864   -15.50423     1.18964     5.04549    -0.65283
  external pressure =      -19.35 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
 -----------------------------------------------------------------------------------------------
   0.450E+01 -.526E+01 0.232E+02   -.494E+01 0.551E+01 -.228E+02   0.318E+00 -.181E+00 -.303E+00
   0.173E+01 -.105E+02 0.242E+02   -.206E+01 0.101E+02 -.237E+02   0.244E+00 0.239E+00 -.369E+00
   0.265E+02 -.974E+01 0.315E+02   -.260E+02 0.857E+01 -.309E+02   -.362E+00 0.864E+00 -.409E+00
   0.470E+01 -.826E+01 0.285E+02   -.495E+01 0.791E+01 -.280E+02   0.185E+00 0.254E+00 -.351E+00
   0.405E+01 -.608E+01 0.278E+02   -.433E+01 0.584E+01 -.273E+02   0.207E+00 0.182E+00 -.386E+00
   0.710E+01 -.715E+01 0.232E+02   -.736E+01 0.686E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.123E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.531E+00 0.337E+00 -.451E+00
   0.290E+01 -.130E+01 0.193E+02   -.327E+01 0.109E+01 -.190E+02   0.271E+00 0.154E+00 -.229E+00
   -.454E+01 0.137E+02 -.286E+02   0.469E+01 -.131E+02 0.280E+02   -.110E+00 -.416E+00 0.420E+00
   -.578E+01 0.496E+01 -.206E+02   0.602E+01 -.470E+01 0.203E+02   -.169E+00 -.189E+00 0.242E+00
   -.603E+00 -.135E+02 -.371E+02   0.105E+01 0.130E+02 0.362E+02   -.330E+00 0.385E+00 0.690E+00
   -.382E+01 0.555E+01 -.250E+02   0.416E+01 -.528E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.330E+01 0.873E+01 -.262E+02   0.371E+01 -.835E+01 0.257E+02   -.299E+00 -.285E+00 0.404E+00
   -.618E+01 0.158E+01 -.335E+02   0.662E+01 -.161E+01 0.333E+02   -.327E+00 0.226E-01 0.974E-01
   -.314E+01 0.598E+01 -.275E+02   0.350E+01 -.573E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.477E+01 0.432E+01 -.275E+02   0.504E+01 -.404E+01 0.270E+02   -.198E+00 -.205E+00 0.330E+00
   -.140E+02 -.124E+01 -.484E+01   0.131E+02 0.109E+01 0.411E+01   0.949E+00 0.161E+00 0.749E+00
   -.107E+02 -.716E+01 -.698E+01   0.991E+01 0.649E+01 0.622E+01   0.793E+00 0.729E+00 0.791E+00
   -.118E+02 -.788E+01 -.528E+01   0.111E+02 0.714E+01 0.448E+01   0.758E+00 0.809E+00 0.831E+00
   -.113E+02 -.877E+01 -.370E+01   0.109E+02 0.813E+01 0.305E+01   0.427E+00 0.693E+00 0.664E+00
   -.114E+02 -.564E+01 -.741E+01   0.107E+02 0.507E+01 0.655E+01   0.772E+00 0.620E+00 0.891E+00
   -.126E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.459E+01   0.802E+00 0.663E+00 0.777E+00
   -.113E+02 -.817E+01 -.630E+01   0.105E+02 0.754E+01 0.551E+01   0.789E+00 0.694E+00 0.817E+00
   0.120E+02 0.753E+01 0.589E+01   -.113E+02 -.692E+01 -.512E+01   -.791E+00 -.661E+00 -.810E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.438E+01 -.449E+01   -.788E+00 -.613E+00 -.773E+00
   0.157E+02 0.947E+01 0.563E+01   -.152E+02 -.778E+01 -.619E+01   -.551E+00 -.181E+01 0.596E+00
   0.117E+02 0.806E+01 0.658E+01   -.110E+02 -.749E+01 -.556E+01   -.760E+00 -.626E+00 -.106E+01
   0.111E+02 0.696E+01 0.396E+01   -.102E+02 -.622E+01 -.331E+01   -.897E+00 -.800E+00 -.673E+00
   0.101E+02 0.196E+01 0.234E+01   -.941E+01 -.135E+01 -.146E+01   -.723E+00 -.655E+00 -.910E+00
   0.125E+02 0.695E+01 0.690E+01   -.116E+02 -.620E+01 -.623E+01   -.947E+00 -.820E+00 -.690E+00
   0.129E+02 0.957E+01 0.286E+01   -.121E+02 -.909E+01 -.198E+01   -.916E+00 -.529E+00 -.916E+00
   -.187E+02 -.149E+02 -.172E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.132E+00 0.343E+00
   -.169E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.223E+01 -.684E+00 0.736E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.105E+00 0.761E+00
   -.178E+02 -.639E+01 -.183E+02   0.201E+02 0.646E+01 0.182E+02   -.235E+01 -.708E-01 0.112E+00
   -.175E+02 -.110E+02 -.188E+02   0.196E+02 0.113E+02 0.181E+02   -.200E+01 -.209E+00 0.629E+00
   -.188E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.456E+00 0.353E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.289E+00 0.573E+00
   -.184E+02 -.983E+01 -.196E+02   0.206E+02 0.101E+02 0.192E+02   -.218E+01 -.242E+00 0.412E+00
   0.241E+02 0.131E+02 0.212E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.717E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.253E+00 -.661E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.678E+00 -.749E+00
   0.197E+02 0.105E+02 0.172E+02   -.217E+02 -.109E+02 -.168E+02   0.201E+01 0.393E+00 -.414E+00
   0.198E+01 0.983E+01 0.196E+02   -.337E+01 -.102E+02 -.188E+02   0.138E+01 0.406E+00 -.811E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.431E+00 -.492E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.256E+00 -.592E+00
   0.174E+02 0.111E+02 0.177E+02   -.196E+02 -.114E+02 -.172E+02   0.214E+01 0.258E+00 -.496E+00
   -.679E+01 0.766E+01 -.212E+02   0.937E+01 -.753E+01 0.186E+02   -.254E+01 -.124E+00 0.248E+01
   0.260E+01 0.230E+01 -.357E+02   -.894E+00 -.263E+01 0.343E+02   -.170E+01 0.333E+00 0.139E+01
   -.777E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.116E+00 0.260E+01
   -.861E+01 0.790E+01 -.281E+02   0.109E+02 -.798E+01 0.253E+02   -.224E+01 0.716E-01 0.279E+01
   -.771E+01 0.960E+01 -.257E+02   0.997E+01 -.944E+01 0.232E+02   -.222E+01 -.160E+00 0.253E+01
   -.120E+02 0.590E+01 -.287E+02   0.141E+02 -.582E+01 0.259E+02   -.206E+01 -.775E-01 0.282E+01
   -.894E+01 0.848E+01 -.250E+02   0.113E+02 -.838E+01 0.224E+02   -.233E+01 -.102E+00 0.260E+01
   -.851E+01 0.114E+02 -.247E+02   0.108E+02 -.112E+02 0.221E+02   -.230E+01 -.135E+00 0.248E+01
   0.111E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.245E+02   0.246E+01 -.145E+00 -.274E+01
   0.836E+01 -.995E+01 0.232E+02   -.107E+02 0.987E+01 -.207E+02   0.234E+01 0.777E-01 -.242E+01
   0.720E+01 -.666E+01 0.283E+02   -.979E+01 0.517E+01 -.243E+02   0.255E+01 0.147E+01 -.388E+01
   0.741E+01 -.859E+01 0.259E+02   -.972E+01 0.842E+01 -.237E+02   0.228E+01 0.169E+00 -.212E+01
   0.276E+01 -.169E+02 0.246E+02   -.498E+01 0.167E+02 -.220E+02   0.218E+01 0.114E+00 -.254E+01
   0.707E+01 -.105E+02 0.224E+02   -.945E+01 0.103E+02 -.197E+02   0.234E+01 0.179E+00 -.258E+01
   0.536E+01 -.654E+01 0.246E+02   -.759E+01 0.621E+01 -.221E+02   0.220E+01 0.320E+00 -.250E+01
   0.752E+01 -.948E+01 0.251E+02   -.979E+01 0.925E+01 -.226E+02   0.224E+01 0.224E+00 -.252E+01
   0.195E+01 -.196E+02 0.493E+01   -.517E+01 0.185E+02 -.420E+01   0.317E+01 0.105E+01 -.735E+00
   -.245E+00 -.876E+01 -.123E+02   -.315E+01 0.686E+01 0.149E+02   0.334E+01 0.186E+01 -.254E+01
   0.342E+01 -.152E+02 -.116E+02   -.646E+01 0.134E+02 0.134E+02   0.298E+01 0.184E+01 -.172E+01
   0.904E+00 -.177E+02 -.130E+02   -.427E+01 0.156E+02 0.150E+02   0.332E+01 0.206E+01 -.202E+01
   -.407E+00 -.178E+02 -.114E+02   -.284E+01 0.158E+02 0.133E+02   0.320E+01 0.196E+01 -.185E+01
   0.196E+01 -.155E+02 -.129E+02   -.503E+01 0.136E+02 0.151E+02   0.302E+01 0.186E+01 -.213E+01
   -.314E+00 -.156E+02 -.109E+02   -.305E+01 0.137E+02 0.128E+02   0.331E+01 0.190E+01 -.193E+01
   0.155E+01 -.165E+02 -.132E+02   -.471E+01 0.146E+02 0.151E+02   0.310E+01 0.185E+01 -.191E+01
   0.735E+00 0.152E+02 0.117E+02   0.245E+01 -.133E+02 -.137E+02   -.314E+01 -.181E+01 0.192E+01
   -.175E+01 0.141E+02 0.116E+02   0.494E+01 -.121E+02 -.135E+02   -.313E+01 -.198E+01 0.190E+01
   0.141E+02 0.256E+02 0.180E+02   -.154E+02 -.251E+02 -.218E+02   0.131E+01 -.492E+00 0.373E+01
   -.189E+01 0.167E+02 0.111E+02   0.513E+01 -.150E+02 -.131E+02   -.319E+01 -.171E+01 0.200E+01
   -.329E+01 0.155E+02 0.124E+02   0.660E+01 -.134E+02 -.144E+02   -.325E+01 -.202E+01 0.196E+01
   -.153E+01 0.138E+02 0.960E+01   0.478E+01 -.119E+02 -.115E+02   -.320E+01 -.191E+01 0.187E+01
   -.471E+01 0.189E+02 0.176E+02   0.794E+01 -.168E+02 -.195E+02   -.317E+01 -.212E+01 0.184E+01
   -.340E+00 0.185E+02 0.119E+02   0.346E+01 -.165E+02 -.138E+02   -.307E+01 -.196E+01 0.180E+01
   0.628E+02 0.693E+02 -.138E+02   -.763E+02 -.838E+02 0.197E+02   0.109E+02 0.117E+02 -.481E+01
   0.640E+02 0.676E+02 -.217E+02   -.765E+02 -.804E+02 0.283E+02   0.101E+02 0.104E+02 -.537E+01
   0.640E+02 0.656E+02 -.196E+02   -.769E+02 -.784E+02 0.260E+02   0.104E+02 0.104E+02 -.524E+01
   0.654E+02 0.614E+02 -.198E+02   -.780E+02 -.741E+02 0.262E+02   0.103E+02 0.103E+02 -.520E+01
   -.154E+02 0.110E+03 -.343E+02   0.281E+01 -.126E+03 0.407E+02   0.103E+02 0.131E+02 -.514E+01
   0.632E+02 0.698E+02 -.196E+02   -.756E+02 -.831E+02 0.264E+02   0.101E+02 0.107E+02 -.548E+01
   0.645E+02 0.608E+02 -.242E+02   -.773E+02 -.732E+02 0.309E+02   0.103E+02 0.101E+02 -.541E+01
   0.639E+02 0.630E+02 -.208E+02   -.766E+02 -.757E+02 0.277E+02   0.103E+02 0.103E+02 -.563E+01
   -.657E+02 -.669E+02 0.173E+02   0.786E+02 0.799E+02 -.237E+02   -.104E+02 -.105E+02 0.522E+01
   -.645E+02 -.717E+02 0.167E+02   0.776E+02 0.841E+02 -.236E+02   -.106E+02 -.100E+02 0.556E+01
   -.658E+02 -.659E+02 0.206E+02   0.788E+02 0.787E+02 -.265E+02   -.105E+02 -.105E+02 0.481E+01
   -.618E+02 -.525E+02 0.158E+02   0.748E+02 0.646E+02 -.226E+02   -.106E+02 -.982E+01 0.549E+01
   -.624E+02 -.603E+02 0.217E+02   0.750E+02 0.727E+02 -.285E+02   -.101E+02 -.101E+02 0.549E+01
   -.635E+02 -.682E+02 0.239E+02   0.761E+02 0.812E+02 -.311E+02   -.102E+02 -.106E+02 0.581E+01
   -.618E+02 -.637E+02 0.224E+02   0.730E+02 0.766E+02 -.291E+02   -.908E+01 -.104E+02 0.540E+01
   -.666E+02 -.634E+02 0.192E+02   0.792E+02 0.763E+02 -.257E+02   -.102E+02 -.105E+02 0.532E+01
   -.388E+02 -.492E+02 -.792E+02   0.476E+02 0.582E+02 0.951E+02   -.718E+01 -.730E+01 -.129E+02
   -.179E+02 -.493E+02 -.102E+03   0.235E+02 0.572E+02 0.120E+03   -.451E+01 -.636E+01 -.149E+02
   -.285E+02 -.461E+02 -.820E+02   0.358E+02 0.541E+02 0.979E+02   -.589E+01 -.646E+01 -.129E+02
   -.293E+02 -.512E+02 -.901E+02   0.362E+02 0.594E+02 0.107E+03   -.562E+01 -.665E+01 -.134E+02
   -.300E+02 -.468E+02 -.881E+02   0.371E+02 0.548E+02 0.104E+03   -.574E+01 -.646E+01 -.130E+02
   -.324E+02 -.473E+02 -.890E+02   0.399E+02 0.549E+02 0.105E+03   -.607E+01 -.613E+01 -.131E+02
   -.323E+02 -.493E+02 -.861E+02   0.393E+02 0.573E+02 0.102E+03   -.567E+01 -.649E+01 -.131E+02
   -.326E+02 -.443E+02 -.860E+02   0.402E+02 0.521E+02 0.102E+03   -.614E+01 -.630E+01 -.128E+02
   0.342E+02 0.475E+02 0.885E+02   -.414E+02 -.556E+02 -.105E+03   0.584E+01 0.656E+01 0.133E+02
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 -----------------------------------------------------------------------------------------------
   -.101E+01 -.339E+01 0.434E+01   0.320E-13 0.767E-12 0.266E-14   0.151E+01 0.220E+01 -.379E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60457      2.75477      4.92396        -0.002951      0.002774     -0.004910
      1.61404     -1.00577     11.89443        -0.000511      0.000155      0.000809
      2.00419     10.04886      4.97938        -0.006058      0.004609     -0.000559
     -0.17627      6.50431     11.86883        -0.001992     -0.000313     -0.000130
     10.92137      2.64342      4.97686         0.000643     -0.001176      0.000633
      8.94755     -1.00231     11.84796        -0.001542      0.000142     -0.000214
      9.01166     10.07914      5.01599         0.003342      0.002778     -0.001063
      7.11833      6.52569     11.80343         0.000085     -0.002262      0.001861
     -0.09382      1.27368      1.87434         0.003818     -0.001620      0.001816
     -2.07738     -2.46076      8.83376         0.004470      0.000523     -0.000901
     -1.85931      8.62378      1.83646         0.002161      0.003931      0.003079
     -3.84792      5.08511      8.78814         0.002503      0.001285      0.000023
      7.30243      1.24750      1.89250        -0.000471     -0.003017      0.000964
      5.32753     -2.48035      8.88548        -0.000494     -0.002263     -0.000341
      5.47638      8.72963      1.87941         0.000464     -0.000065      0.001528
      3.47539      5.08352      8.79507         0.000226      0.000211     -0.000059
      1.87462     -5.24870     12.33855         0.001077     -0.001347      0.000519
      2.03219      5.94823      5.46604        -0.000572     -0.000123     -0.001201
      0.05387      2.30170     12.34083        -0.000353     -0.000240     -0.000096
     11.16733     -1.59402      5.45747         0.001685     -0.000186     -0.000927
      9.18086     -5.23504     12.34209         0.000714     -0.001536      0.000483
      9.35996      5.93248      5.46005        -0.000025     -0.000843      0.000126
      7.37651      2.28576     12.34068        -0.000948     -0.001422      0.000021
     -0.29453      5.43599      1.40806        -0.001280      0.000492     -0.001263
     -2.27694      1.81443      8.30069         0.000402      0.001541     -0.000272
     -2.11644     13.01669      1.36015        -0.001190      0.001051     -0.004633
     -4.09344      9.29829      8.31216        -0.000492     -0.000854      0.000083
      7.02168      5.43749      1.42491        -0.000321     -0.001465      0.000051
      5.04459      1.78295      8.30057        -0.000221      0.000242     -0.000719
      5.22323     12.95566      1.41669        -0.000598     -0.000659      0.000441
      3.23965      9.32062      8.29423         0.000633     -0.000334      0.000425
      3.83207      5.41008      1.16458        -0.000267      0.000398      0.000340
      1.84778      1.77369      8.05126         0.000041      0.001354     -0.000280
      2.02205     12.90059      1.17803        -0.000243     -0.001080     -0.000870
      0.03655      9.30513      8.02346        -0.000532      0.000592      0.001764
     11.15888      5.38623      1.17438        -0.000150     -0.000102      0.000323
      9.18707      1.74368      8.06554         0.000936      0.002044      0.000921
      9.34077     12.91233      1.16808        -0.002116     -0.001039     -0.001212
      7.36620      9.24536      8.07586         0.005221      0.004118      0.005731
     -0.32109     -1.49538      5.75359        -0.000129      0.001438     -0.001769
     -2.27217     -5.16994     12.56218         0.000490      0.000605     -0.000795
     -2.09564      5.98063      5.70433         0.001062      0.001784     -0.001606
     -4.07812      2.33397     12.58006         0.000215     -0.000758     -0.002930
      7.13182     -1.53961      5.71784         0.003161     -0.001429      0.001850
      5.05759     -5.18151     12.58348         0.000803     -0.000404     -0.000333
      5.22957      5.98219      5.71637         0.001088     -0.002199      0.001372
      3.24507      2.34343     12.58580        -0.000490     -0.000790     -0.000394
      3.78858      2.45139      1.03501         0.002002     -0.001056      0.000236
      1.71149     -1.22694      8.04197        -0.000524      0.000133      0.001895
      1.96551      9.92899      1.07300        -0.001407     -0.000279     -0.001622
     -0.02165      6.30323      7.94964        -0.004886      0.000450      0.005587
     11.10655      2.40629      1.07948         0.001057      0.000852     -0.000143
      9.16660     -1.23925      7.97864         0.003693     -0.001142      0.002563
      9.30567      9.92698      1.07656        -0.000539     -0.001321     -0.000432
      7.31721      6.26827      7.95615        -0.000070     -0.006254     -0.001339
     -0.23209      1.47419      5.80841        -0.000134      0.002195     -0.000889
     -2.21819     -2.19306     12.67089        -0.003763      0.002143     -0.005291
     -2.05970      8.95633      5.81739        -0.000577     -0.000921     -0.000916
     -4.01773      5.31244     12.67247        -0.000593     -0.001307     -0.002500
      7.08975      1.44086      5.81685         0.001449     -0.001591      0.001462
      5.09812     -2.20227     12.69125         0.000103     -0.000567      0.000779
      5.30019      8.96255      5.81173         0.002990     -0.000528     -0.002561
      3.29015      5.32354     12.67561        -0.002537      0.000511     -0.000476
      3.62140     -0.15424      2.65524        -0.001298     -0.000770     -0.002646
      1.63464     -3.85012      9.63601        -0.000233     -0.003894      0.002305
      1.82801      7.31695      2.73527        -0.001027      0.000416     -0.000540
     -0.14794      3.69892      9.61875         0.000761      0.001361      0.000057
     10.95284     -0.20672      2.74367        -0.000622     -0.000083      0.000228
      8.97528     -3.85463      9.63172        -0.000237     -0.000017      0.002532
      9.16262      7.31216      2.73915        -0.002282      0.001734     -0.000874
      7.18086      3.65676      9.62332        -0.000232     -0.000420      0.000892
     -0.09174      4.07157      4.13293        -0.004660      0.004408      0.000980
     -2.07273      0.42375     11.01387         0.000816      0.000046     -0.001359
     -2.06537     11.53274      4.09776         0.002434      0.004646      0.000449
     -3.87130      7.92569     11.02059        -0.000110     -0.000013     -0.000095
      7.22328      4.05654      4.14882         0.000574     -0.002318      0.000491
      5.23818      0.41339     11.02391        -0.001490     -0.000183     -0.000034
      5.48180     11.56129      4.12180        -0.000713     -0.000611      0.002157
      3.45063      7.93525     11.01082         0.001111     -0.000909     -0.000124
     -1.82303     -1.98386      5.84261         0.000908      0.001490     -0.000750
     -3.79661     -5.61578     12.70928         0.002086     -0.000039      0.001458
     -3.62201      5.54363      5.83456         0.000139      0.001144     -0.000861
     -5.60525      1.89326     12.71624         0.000060     -0.001117     -0.002183
      5.61116     -2.03588      5.87097         0.001344      0.002720      0.002751
      3.53718     -5.64216     12.72539         0.001418     -0.001313      0.000421
      3.69848      5.55246      5.84994        -0.000730     -0.000015     -0.000943
      1.71816      1.90623     12.73561        -0.001219     -0.000902     -0.000600
      5.35961      5.84992      1.03565        -0.000643      0.000131     -0.000085
      3.38117      2.18269      7.91315         0.000043      0.000693     -0.001313
      3.54758     13.34154      1.06067         0.000620     -0.001021     -0.000410
      1.57324      9.71421      7.88916         0.000173     -0.000469      0.002381
     12.68677      5.82765      1.03044        -0.000880      0.000965     -0.001082
     10.70698      2.20036      7.90856        -0.000024      0.001988      0.001859
     10.86592     13.36346      1.02138         0.000434      0.000857     -0.004022
      8.89120      9.68923      7.93693        -0.000939     -0.001111      0.001663
      3.93202      1.38988      2.25410         0.000194     -0.000237      0.000532
      1.81745     -2.25261      9.28234        -0.002769      0.000690      0.001999
      2.09301      8.88314      2.30998        -0.000909     -0.000692     -0.001970
      0.10214      5.27379      9.20235        -0.001370      0.002045      0.000466
     11.22007      1.35931      2.31742         0.000222     -0.000498     -0.000076
      9.27410     -2.29158      9.21055         0.002607     -0.000703      0.001890
      9.42170      8.88118      2.31564        -0.002044     -0.000594      0.001077
      7.45064      5.21891      9.18777         0.000985     -0.001504      0.001006
     -0.35414      2.50567      4.56218        -0.000643      0.000181     -0.000746
     -2.33918     -1.14343     11.43756         0.001508     -0.001362      0.000452
     -2.23227     10.00361      4.55762         0.001994      0.002484     -0.000143
     -4.14280      6.36114     11.44301         0.000295      0.000770      0.000063
      6.96065      2.49014      4.58325         0.002024     -0.002494      0.000173
      4.97265     -1.15129     11.45805        -0.002650      0.000279      0.001147
      5.18861     10.00357      4.56533         0.000731     -0.002332     -0.000767
      3.17948      6.36989     11.43700        -0.001982     -0.000039     -0.000523
      5.05400      2.38236      0.08951         0.002748     -0.001211      0.001554
      2.98069     -1.42402      7.08497         0.001869     -0.001735      0.006133
      3.22397      9.87473      0.10965        -0.000944      0.001106     -0.001864
      1.24035      6.22628      6.99076         0.002235      0.002046     -0.000791
     12.36981      2.32257      0.12153         0.000592      0.000078      0.000795
     10.40981     -1.33068      7.00017         0.003749     -0.000907      0.002303
     10.57302      9.84659      0.12385        -0.001037     -0.000962      0.000476
      8.57188      6.20911      6.98744        -0.000807     -0.000661      0.001279
     -1.48837      1.54962      6.77068        -0.002502      0.002255     -0.000764
     -3.47537     -2.12445     13.63645        -0.000681     -0.000301     -0.001914
     -3.31307      9.03457      6.77509        -0.000707      0.001208      0.000372
     -5.28580      5.38456     13.62561        -0.003217     -0.001896     -0.004363
      5.81337      1.47278      6.76346         0.000313     -0.002182      0.000081
      3.84054     -2.13715     13.65484        -0.001238     -0.001742     -0.000054
      4.03102      9.05651      6.76159        -0.001183     -0.000866      0.000117
      2.02700      5.40520     13.63348        -0.002721     -0.000676      0.000280
      4.83621     -1.09227      2.12812        -0.000521      0.000883     -0.000629
      2.88562     -4.65659      8.96088        -0.002350      0.002267     -0.000890
      3.05963      6.45414      2.11210         0.000162     -0.000747      0.000491
      1.08809      2.84526      8.97872        -0.000369      0.000419     -0.001251
     12.18338     -1.07871      2.12487        -0.001347     -0.000377      0.001968
     10.19694     -4.74336      9.02057        -0.000577     -0.003445      0.002649
     10.39914      6.44600      2.12027         0.000154     -0.000371      0.000072
      8.41738      2.78166      9.02241         0.000097     -0.001681      0.001622
     -1.32311      4.94323      4.74923         0.001608      0.002383     -0.003029
     -3.30799      1.28497     11.63700         0.000542     -0.000446     -0.002610
      0.49825     -2.55045      4.82625        -0.002125      0.001145     -0.001530
     -5.10132      8.80817     11.62724         0.000786      0.001194     -0.001614
      5.98920      4.92392      4.77069         0.000770     -0.002719      0.000475
      4.00908      1.28943     11.63928        -0.000260      0.000592     -0.001304
      4.28194     12.46148      4.75588         0.001069     -0.002871      0.001129
      2.22903      8.81360     11.63323         0.002218      0.002516     -0.000771
      3.64442     -0.16228      4.26891        -0.007893     -0.006641     -0.003477
      1.75218     -3.92304     11.22384         0.000984     -0.000294      0.001022
      1.91870      7.27559      4.33530        -0.000880      0.001224      0.000149
     -0.05420      3.63453     11.21572         0.001293      0.001243      0.000523
     11.03243     -0.25983      4.34270        -0.002053     -0.000074      0.000268
      9.04247     -3.89777     11.22949        -0.002036     -0.000871      0.002025
      9.24386      7.26600      4.33842        -0.001265     -0.000850      0.000864
      7.24740      3.62015     11.22256        -0.002826     -0.000983      0.000989
     -0.17159      4.10906      2.53427         0.000242      0.000339     -0.002723
     -2.15294      0.47774      9.41602         0.000877      0.001004     -0.002007
     -1.96426     11.69765      2.53626         0.005143      0.006104      0.000188
     -3.95011      7.96398      9.42209        -0.000427     -0.000808     -0.000687
      7.13349      4.10492      2.55033        -0.000974     -0.001791      0.000391
      5.15355      0.45038      9.42369        -0.001156     -0.000981      0.001095
      5.37726     11.61129      2.52646         0.001579      0.000213     -0.000897
      3.36088      7.98789      9.41203         0.002822     -0.001202     -0.000656
      3.67087      3.90389      1.75370         0.000132      0.000096     -0.000101
      1.66841      0.26927      8.65518        -0.000007      0.000441      0.000129
      1.84389     11.39769      1.77220         0.000125      0.002858     -0.000746
     -0.15431      7.79546      8.59278        -0.002064      0.000811      0.001649
     11.00261      3.87945      1.76460         0.001378     -0.001612      0.000436
      9.05819      0.23341      8.65719         0.004289     -0.000919      0.001190
      9.20870     11.40335      1.75987         0.000028      0.002538     -0.000017
      7.20282      7.73574      8.65337        -0.001190      0.001662      0.000349
     -0.12998     -0.01119      5.14009        -0.001267      0.002108     -0.001146
     -2.11409     -3.66157     11.97210         0.000065      0.001046     -0.000856
     -1.92544      7.49779      5.12719        -0.001354      0.002539     -0.001372
     -3.90794      3.84069     11.99295        -0.001260     -0.000929     -0.003478
      7.21906     -0.03179      5.12561         0.004750     -0.001282      0.002144
      5.20572     -3.67173     11.99586        -0.000207      0.000901     -0.000240
      5.40014      7.48975      5.13105         0.003129     -0.002004      0.002536
      3.40177      3.85013     11.99419        -0.001980     -0.002576     -0.000372
      1.31334      4.54054      4.72701         0.000250      0.002115     -0.000033
     -0.66963      0.89203     11.61137         0.000502      0.001186     -0.000854
     -0.49872     11.95705      4.63243        -0.001325      0.003517      0.006813
     -2.46451      8.37971     11.62121         0.000914      0.001459      0.000697
      8.63100      4.52393      4.73447         0.000485     -0.001993     -0.000124
      6.64703      0.87935     11.61006        -0.001559     -0.001886     -0.000238
      6.89065     12.01368      4.71557         0.001084     -0.000199      0.001068
      4.86116      8.39443     11.59974         0.001579     -0.002176      0.000797
      2.21052     -0.61604      2.08262         0.000627      0.002948     -0.010997
      0.23875     -4.33344      9.03797        -0.001385     -0.001306      0.001611
      0.42077      6.84750      2.14766        -0.000017     -0.000563     -0.000463
     -1.55301      3.22423      9.03108         0.000689     -0.000305      0.000453
      9.54651     -0.67288      2.15182        -0.001093     -0.000464      0.000251
      7.56701     -4.30475      9.02624        -0.000285     -0.001015     -0.000376
      7.75673      6.84339      2.15059        -0.000248     -0.001373     -0.001053
      5.78110      3.18874      9.01674         0.000106     -0.000457     -0.001107
      1.17276      1.77523      6.56941        -0.001133      0.001020     -0.000272
     -0.81873     -1.88265     13.44226         0.000718     -0.000060      0.001869
     -0.65800      9.35953      6.53786         0.000537     -0.000356      0.000739
     -2.62752      5.62684     13.45725        -0.001627     -0.002364     -0.000119
      8.47829      1.75730      6.59746         0.000703      0.000502      0.002240
      6.49976     -1.89537     13.45727        -0.001330     -0.000790      0.001054
      6.69148      9.27236      6.59052        -0.000611     -0.000158     -0.000411
      4.68533      5.63103     13.45239        -0.003055      0.001261     -0.000139
      2.38747      2.12942      0.28031         0.002661      0.001156     -0.001046
      0.33422     -1.52445      7.23912         0.003215      0.002457     -0.001038
      0.56585      9.61383      0.30667        -0.001554      0.000791     -0.002178
     -1.41500      5.96191      7.18226         0.001570      0.002053     -0.000959
      9.70945      2.10419      0.30490         0.001183      0.000230     -0.000357
      7.77394     -1.54877      7.20356         0.003094      0.000443      0.000944
      7.90818      9.62605      0.30303        -0.001698      0.000260     -0.000048
      5.91403      5.95736      7.19382        -0.000267     -0.001971      0.002220
      3.92909     -1.41109      5.54248         0.001619      0.003190      0.004146
 -----------------------------------------------------------------------------------
    total drift:                                0.004634     -0.018482      0.000575


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10106762 eV

  energy  without entropy=    -2090.10106762  energy(sigma->0) =    -2090.10106762

 d Force = 0.3165505E-04[ 0.251E-04, 0.382E-04]  d Energy = 0.3082486E-04 0.830E-06
 d Force = 0.1887125E-01[ 0.189E-01, 0.189E-01]  d Ewald  = 0.1887125E-01-0.640E-10


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


    POTLOK:  cpu time      6.6252: real time      7.3883


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.979E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4864
 eigenvalue spectrum of G is  3.9907  0.2342  0.2342


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


    WAVPRE:  cpu time      0.2415: real time      0.2474
    FEWALD:  cpu time      0.2478: real time      0.2489

 real space projection operators:
  total allocation   :      20741.83 KBytes
  max/ min on nodes  :       1241.13        469.18

    ORTHCH:  cpu time      0.6805: real time      0.7194
    POTLOK:  cpu time      2.8888: real time      2.9053
    EDDIAG:  cpu time    280.7782: real time    282.4321
    CHARGE:  cpu time      0.1733: real time      0.1741
 writing wavefunctions
     LOOP+:  cpu time   4857.1702: real time   4893.5311


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      4.5210: real time      4.5822
    SETDIJ:  cpu time      2.6877: real time      2.7005
    TRIAL :  cpu time    285.9769: real time    287.3686
    CORREC:  cpu time    283.9043: real time    285.2612
    CHARGE:  cpu time      0.1725: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    577.2738: real time    580.0974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7363184E-03  (-0.6264972E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158049 magnetization       3.7737149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.61137403
  -Hartree energ DENC   =    -27069.47683046
  -exchange      EXHF   =      4802.80352872
  -V(xc)+E(xc)   XCENC  =      1968.66221782
  PAW double counting   =    318990.14088864  -318112.54680196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.84967845
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10033062 eV

  energy without entropy =    -2090.10033062  energy(sigma->0) =    -2090.10033062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1853: real time      0.1862
    SETDIJ:  cpu time      2.6895: real time      2.7007
    TRIAL :  cpu time    282.9281: real time    284.2753
    CORREC:  cpu time    297.8620: real time    299.2791
    CHARGE:  cpu time      0.1721: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    583.8380: real time    586.6187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6265930E-03  (-0.1244162E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159210 magnetization       3.7737203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.61137403
  -Hartree energ DENC   =    -27069.41992337
  -exchange      EXHF   =      4802.80233185
  -V(xc)+E(xc)   XCENC  =      1968.66157892
  PAW double counting   =    318989.35612634  -318111.76198037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.90543565
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10095722 eV

  energy without entropy =    -2090.10095722  energy(sigma->0) =    -2090.10095722
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2027: real time      0.2038
    SETDIJ:  cpu time      2.6848: real time      2.6954
    TRIAL :  cpu time    284.3509: real time    285.6872
    CORREC:  cpu time    284.5522: real time    285.9066
    CHARGE:  cpu time      0.1721: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time    571.9638: real time    574.6791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244158E-03  (-0.2295197E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159187 magnetization       3.7737222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.61137403
  -Hartree energ DENC   =    -27069.44450718
  -exchange      EXHF   =      4802.80375037
  -V(xc)+E(xc)   XCENC  =      1968.66231340
  PAW double counting   =    318989.82648863  -318112.23260964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.88286226
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10108163 eV

  energy without entropy =    -2090.10108163  energy(sigma->0) =    -2090.10108163
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1852: real time      0.1861
    SETDIJ:  cpu time      2.6762: real time      2.6882
    TRIAL :  cpu time    283.1294: real time    284.4092
    CORREC:  cpu time    285.4561: real time    286.7509
    CHARGE:  cpu time      0.1714: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time    571.6196: real time    574.2206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2294892E-04  (-0.5550651E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158962 magnetization       3.7737213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.61137403
  -Hartree energ DENC   =    -27069.44757632
  -exchange      EXHF   =      4802.80356056
  -V(xc)+E(xc)   XCENC  =      1968.66225796
  PAW double counting   =    318989.86013087  -318112.26633479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87948793
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10110458 eV

  energy without entropy =    -2090.10110458  energy(sigma->0) =    -2090.10110458
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1851: real time      0.1861
    SETDIJ:  cpu time      2.6766: real time      2.6872
    TRIAL :  cpu time    287.7006: real time    289.0649
    CORREC:  cpu time    341.8676: real time    343.5186
    CHARGE:  cpu time      1.1867: real time      1.1922
    --------------------------------------------
      LOOP:  cpu time    633.6278: real time    636.6625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5550898E-05  (-0.1573887E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158964 magnetization       3.7737203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.61137403
  -Hartree energ DENC   =    -27069.44496547
  -exchange      EXHF   =      4802.80333643
  -V(xc)+E(xc)   XCENC  =      1968.66214858
  PAW double counting   =    318989.52175129  -318111.92787660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.88184943
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10111013 eV

  energy without entropy =    -2090.10111013  energy(sigma->0) =    -2090.10111013
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2004: real time      0.2015
    SETDIJ:  cpu time      2.6833: real time      2.6941
    TRIAL :  cpu time    280.7537: real time    282.0657
    CORREC:  cpu time    284.6449: real time    285.9669
    CHARGE:  cpu time      0.1704: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time    568.5051: real time    571.1656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574818E-05  (-0.5027247E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159048 magnetization       3.7737206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.61137403
  -Hartree energ DENC   =    -27069.44397370
  -exchange      EXHF   =      4802.80330683
  -V(xc)+E(xc)   XCENC  =      1968.66212813
  PAW double counting   =    318989.30821772  -318111.71434283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.88279292
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10111171 eV

  energy without entropy =    -2090.10111171  energy(sigma->0) =    -2090.10111171
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2019: real time      0.2030
    SETDIJ:  cpu time      2.6834: real time      2.6944
    TRIAL :  cpu time    284.0851: real time    285.4154
    CORREC:  cpu time    333.5690: real time    335.1680
    EDDIAG:  cpu time    368.2202: real time    370.0278
    CHARGE:  cpu time      1.2412: real time      1.2483
    --------------------------------------------
      LOOP:  cpu time    990.0117: real time    994.7704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5030024E-06  (-0.1981075E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159079 magnetization       3.7737207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.61137403
  -Hartree energ DENC   =    -27069.44464890
  -exchange      EXHF   =      4802.80344842
  -V(xc)+E(xc)   XCENC  =      1968.66216112
  PAW double counting   =    318989.31567315  -318111.72184080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.88218788
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10111221 eV

  energy without entropy =    -2090.10111221  energy(sigma->0) =    -2090.10111221
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9138


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2436       2  -5.0953       3  -5.3188       4  -5.1160       5  -5.1442
       6  -5.1407       7  -5.1880       8  -5.1628       9  -5.1569      10  -5.1608
      11  -5.2949      12  -5.1098      13  -5.1636      14  -5.2346      15  -5.1363
      16  -5.1510      17 -70.6561      18 -70.7738      19 -70.7211      20 -70.7574
      21 -70.7355      22 -70.7337      23 -70.7190      24 -70.7599      25 -70.7099
      26 -71.0884      27 -70.7660      28 -70.7311      29 -70.7544      30 -70.7695
      31 -70.8282      32 -81.9795      33 -82.0589      34 -82.0764      35 -82.1278
      36 -81.9954      37 -81.9850      38 -82.0231      39 -82.0213      40 -82.2830
      41 -81.9870      42 -82.0353      43 -81.9710      44 -82.1373      45 -81.9729
      46 -82.0091      47 -81.9622      48 -81.9682      49 -82.2408      50 -81.9919
      51 -82.0082      52 -81.9787      53 -81.9880      54 -81.9796      55 -81.9731
      56 -82.0234      57 -81.9730      58 -82.3068      59 -82.0151      60 -82.0524
      61 -81.9603      62 -82.0582      63 -81.9630      64 -81.9358      65 -81.6686
      66 -81.6694      67 -81.6424      68 -81.6415      69 -81.6722      70 -81.6403
      71 -81.6170      72 -81.6639      73 -81.5923      74 -82.9193      75 -81.6328
      76 -81.6562      77 -81.6232      78 -81.7084      79 -81.6313      80 -63.5422
      81 -63.4125      82 -63.4280      83 -63.4072      84 -63.9784      85 -63.4052
      86 -63.4462      87 -63.3810      88 -63.4133      89 -63.4489      90 -63.4572
      91 -63.5076      92 -63.4391      93 -63.3912      94 -63.5517      95 -63.4520
      96 -64.3966      97 -64.3651      98 -64.2678      99 -64.2397     100 -64.2410
     101 -64.2794     102 -64.2417     103 -64.2287     104 -64.2707     105 -64.2123
     106 -65.0618     107 -64.2464     108 -64.2728     109 -64.2293     110 -64.3416
     111 -64.2284     112 -63.3189     113 -64.0999     114 -63.3159     115 -63.3395
     116 -63.3329     117 -63.3590     118 -63.3206     119 -63.3203     120 -63.3317
     121 -63.3276     122 -63.4937     123 -63.4542     124 -63.4072     125 -63.2970
     126 -63.4266     127 -63.3135     128 -64.3529     129 -64.2147     130 -64.1442
     131 -64.1576     132 -64.1385     133 -64.1652     134 -64.1405     135 -64.1088
     136 -64.1581     137 -64.0939     138 -64.9543     139 -64.1296     140 -64.1527
     141 -64.1040     142 -64.2702     143 -64.1150     144 -63.9393     145 -63.0839
     146 -63.1609     147 -63.0821     148 -63.1204     149 -63.1000     150 -63.1116
     151 -63.0759     152 -63.1271     153 -63.0575     154 -64.2480     155 -63.0994
     156 -63.1050     157 -63.0986     158 -63.1595     159 -63.1151     160 -64.1507
     161 -64.3217     162 -64.1889     163 -64.1854     164 -64.1281     165 -64.1497
     166 -64.1530     167 -64.1487     168 -64.2911     169 -64.1229     170 -64.2958
     171 -64.1396     172 -64.2606     173 -64.1262     174 -64.1729     175 -64.1029
     176 -63.1317     177 -63.0515     178 -66.8790     179 -63.0985     180 -63.0993
     181 -63.0703     182 -63.1682     183 -63.0897     184 -63.4039     185 -63.1397
     186 -63.1363     187 -63.0709     188 -63.0927     189 -63.1555     190 -63.0823
     191 -63.0990     192 -64.2646     193 -64.2142     194 -64.4389     195 -64.2694
     196 -64.2486     197 -64.1977     198 -64.2973     199 -64.2168     200 -64.2255
     201 -64.4897     202 -64.2186     203 -64.2231     204 -64.2124     205 -64.3040
     206 -64.2002     207 -64.2159     208 -42.8184



 E-fermi :  -1.5070     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8935823127

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6810      1.00000
      2     -23.8255      1.00000
      3     -23.7275      1.00000
      4     -23.7118      1.00000
      5     -23.7046      1.00000
      6     -23.6431      1.00000
      7     -23.5774      1.00000
      8     -23.5478      1.00000
      9     -23.5042      1.00000
     10     -23.4553      1.00000
     11     -23.3449      1.00000
     12     -23.3300      1.00000
     13     -23.2988      1.00000
     14     -23.2524      1.00000
     15     -23.2287      1.00000
     16     -23.2246      1.00000
     17     -23.1834      1.00000
     18     -23.1722      1.00000
     19     -23.0703      1.00000
     20     -23.0255      1.00000
     21     -23.0095      1.00000
     22     -22.9983      1.00000
     23     -22.9756      1.00000
     24     -22.9531      1.00000
     25     -22.9475      1.00000
     26     -22.9393      1.00000
     27     -22.9245      1.00000
     28     -22.9035      1.00000
     29     -22.8840      1.00000
     30     -22.6906      1.00000
     31     -22.5910      1.00000
     32     -22.5820      1.00000
     33     -22.5599      1.00000
     34     -22.4908      1.00000
     35     -22.4524      1.00000
     36     -22.3791      1.00000
     37     -22.3738      1.00000
     38     -22.3422      1.00000
     39     -22.3183      1.00000
     40     -22.2966      1.00000
     41     -22.2952      1.00000
     42     -22.2836      1.00000
     43     -22.2726      1.00000
     44     -22.2477      1.00000
     45     -22.2170      1.00000
     46     -22.1153      1.00000
     47     -22.0736      1.00000
     48     -21.9512      1.00000
     49     -21.8988      1.00000
     50     -21.8839      1.00000
     51     -21.8684      1.00000
     52     -21.8563      1.00000
     53     -21.8492      1.00000
     54     -21.8207      1.00000
     55     -21.8131      1.00000
     56     -21.8072      1.00000
     57     -21.7879      1.00000
     58     -21.7865      1.00000
     59     -21.7824      1.00000
     60     -21.7749      1.00000
     61     -21.7719      1.00000
     62     -21.7707      1.00000
     63     -21.7655      1.00000
     64     -21.7645      1.00000
     65     -21.7515      1.00000
     66     -21.7495      1.00000
     67     -21.7402      1.00000
     68     -21.6742      1.00000
     69     -21.6455      1.00000
     70     -21.6143      1.00000
     71     -21.4968      1.00000
     72     -21.4834      1.00000
     73     -21.4735      1.00000
     74     -21.4332      1.00000
     75     -21.4188      1.00000
     76     -21.3945      1.00000
     77     -21.3817      1.00000
     78     -21.3682      1.00000
     79     -21.3416      1.00000
     80     -21.3378      1.00000
     81     -21.3246      1.00000
     82     -21.3153      1.00000
     83     -21.3032      1.00000
     84     -21.2870      1.00000
     85     -21.2130      1.00000
     86     -21.1766      1.00000
     87     -21.1135      1.00000
     88     -21.1005      1.00000
     89     -21.0913      1.00000
     90     -21.0836      1.00000
     91     -21.0664      1.00000
     92     -21.0570      1.00000
     93     -21.0432      1.00000
     94     -21.0206      1.00000
     95     -21.0174      1.00000
     96     -21.0045      1.00000
     97     -21.0010      1.00000
     98     -20.9810      1.00000
     99     -20.9723      1.00000
    100     -20.9601      1.00000
    101     -20.9543      1.00000
    102     -20.9459      1.00000
    103     -20.9388      1.00000
    104     -20.9308      1.00000
    105     -20.9229      1.00000
    106     -20.9161      1.00000
    107     -20.9114      1.00000
    108     -20.8959      1.00000
    109     -20.8935      1.00000
    110     -20.8915      1.00000
    111     -20.8866      1.00000
    112     -20.8805      1.00000
    113     -20.8499      1.00000
    114     -20.8424      1.00000
    115     -20.7471      1.00000
    116     -20.7366      1.00000
    117     -20.7308      1.00000
    118     -20.7167      1.00000
    119     -20.6929      1.00000
    120     -20.6855      1.00000
    121     -20.6631      1.00000
    122     -20.5666      1.00000
    123     -20.5598      1.00000
    124     -20.5479      1.00000
    125     -20.5382      1.00000
    126     -20.5237      1.00000
    127     -20.5086      1.00000
    128     -20.4879      1.00000
    129     -13.6153      1.00000
    130     -13.5790      1.00000
    131     -13.5682      1.00000
    132     -13.5506      1.00000
    133     -13.5489      1.00000
    134     -13.5192      1.00000
    135     -13.5179      1.00000
    136     -13.5094      1.00000
    137     -13.4939      1.00000
    138     -13.4925      1.00000
    139     -13.4884      1.00000
    140     -13.4627      1.00000
    141     -13.4535      1.00000
    142     -13.4500      1.00000
    143     -13.4480      1.00000
    144     -13.4443      1.00000
    145     -13.4425      1.00000
    146     -13.4379      1.00000
    147     -13.4297      1.00000
    148     -13.4242      1.00000
    149     -13.4214      1.00000
    150     -13.4205      1.00000
    151     -13.4197      1.00000
    152     -13.4188      1.00000
    153     -13.4156      1.00000
    154     -13.4097      1.00000
    155     -13.4029      1.00000
    156     -13.4000      1.00000
    157     -13.3974      1.00000
    158     -13.3962      1.00000
    159     -13.3954      1.00000
    160     -13.3920      1.00000
    161     -13.3880      1.00000
    162     -13.3769      1.00000
    163     -13.3759      1.00000
    164     -13.3739      1.00000
    165     -13.3676      1.00000
    166     -13.3667      1.00000
    167     -13.3657      1.00000
    168     -13.3632      1.00000
    169     -13.3569      1.00000
    170     -13.3563      1.00000
    171     -13.3511      1.00000
    172     -13.3456      1.00000
    173     -13.3436      1.00000
    174     -13.3245      1.00000
    175     -13.3165      1.00000
    176     -13.3057      1.00000
    177     -11.7206      1.00000
    178     -11.4836      1.00000
    179     -11.4113      1.00000
    180     -11.3089      1.00000
    181     -11.1036      1.00000
    182     -11.0403      1.00000
    183     -10.9007      1.00000
    184     -10.8969      1.00000
    185     -10.7987      1.00000
    186     -10.7667      1.00000
    187     -10.7361      1.00000
    188     -10.6839      1.00000
    189     -10.6300      1.00000
    190     -10.6154      1.00000
    191     -10.5793      1.00000
    192     -10.4904      1.00000
    193     -10.3169      1.00000
    194     -10.1920      1.00000
    195     -10.1363      1.00000
    196     -10.1033      1.00000
    197     -10.0745      1.00000
    198     -10.0293      1.00000
    199     -10.0053      1.00000
    200      -9.9705      1.00000
    201      -9.8905      1.00000
    202      -9.8452      1.00000
    203      -9.8052      1.00000
    204      -9.7782      1.00000
    205      -9.7216      1.00000
    206      -9.5881      1.00000
    207      -9.4911      1.00000
    208      -9.3270      1.00000
    209      -9.2423      1.00000
    210      -9.1916      1.00000
    211      -9.0501      1.00000
    212      -8.9754      1.00000
    213      -8.9158      1.00000
    214      -8.8802      1.00000
    215      -8.8503      1.00000
    216      -8.8373      1.00000
    217      -8.8267      1.00000
    218      -8.7927      1.00000
    219      -8.7705      1.00000
    220      -8.7578      1.00000
    221      -8.6455      1.00000
    222      -8.5742      1.00000
    223      -8.5219      1.00000
    224      -8.4175      1.00000
    225      -8.3722      1.00000
    226      -8.2368      1.00000
    227      -8.2222      1.00000
    228      -8.1804      1.00000
    229      -8.1181      1.00000
    230      -8.0651      1.00000
    231      -8.0236      1.00000
    232      -7.9813      1.00000
    233      -7.9733      1.00000
    234      -7.9367      1.00000
    235      -7.9173      1.00000
    236      -7.9133      1.00000
    237      -7.9056      1.00000
    238      -7.8725      1.00000
    239      -7.8624      1.00000
    240      -7.8317      1.00000
    241      -7.8219      1.00000
    242      -7.8112      1.00000
    243      -7.7945      1.00000
    244      -7.7625      1.00000
    245      -7.7398      1.00000
    246      -7.7177      1.00000
    247      -7.6898      1.00000
    248      -7.6731      1.00000
    249      -7.6593      1.00000
    250      -7.6376      1.00000
    251      -7.5822      1.00000
    252      -7.5317      1.00000
    253      -7.5181      1.00000
    254      -7.5063      1.00000
    255      -7.4785      1.00000
    256      -7.4505      1.00000
    257      -7.4432      1.00000
    258      -7.3975      1.00000
    259      -7.3632      1.00000
    260      -7.3258      1.00000
    261      -7.3131      1.00000
    262      -7.2747      1.00000
    263      -6.9746      1.00000
    264      -6.8798      1.00000
    265      -6.8531      1.00000
    266      -6.8161      1.00000
    267      -6.7841      1.00000
    268      -6.7723      1.00000
    269      -6.7592      1.00000
    270      -6.7370      1.00000
    271      -6.7192      1.00000
    272      -6.7154      1.00000
    273      -6.7116      1.00000
    274      -6.6975      1.00000
    275      -6.6593      1.00000
    276      -6.6430      1.00000
    277      -6.6071      1.00000
    278      -6.5937      1.00000
    279      -6.5817      1.00000
    280      -6.5485      1.00000
    281      -6.5427      1.00000
    282      -6.5145      1.00000
    283      -6.4826      1.00000
    284      -6.4505      1.00000
    285      -6.4296      1.00000
    286      -6.3914      1.00000
    287      -6.3853      1.00000
    288      -6.3801      1.00000
    289      -6.3570      1.00000
    290      -6.3482      1.00000
    291      -6.3295      1.00000
    292      -6.2859      1.00000
    293      -6.2739      1.00000
    294      -6.2541      1.00000
    295      -6.2452      1.00000
    296      -6.2154      1.00000
    297      -6.2119      1.00000
    298      -6.2091      1.00000
    299      -6.2043      1.00000
    300      -6.1543      1.00000
    301      -6.1288      1.00000
    302      -6.1229      1.00000
    303      -6.1011      1.00000
    304      -6.0862      1.00000
    305      -6.0532      1.00000
    306      -6.0421      1.00000
    307      -6.0377      1.00000
    308      -6.0099      1.00000
    309      -5.9983      1.00000
    310      -5.9738      1.00000
    311      -5.9438      1.00000
    312      -5.8736      1.00000
    313      -5.8519      1.00000
    314      -5.7919      1.00000
    315      -5.7595      1.00000
    316      -5.7468      1.00000
    317      -5.7280      1.00000
    318      -5.6869      1.00000
    319      -5.6278      1.00000
    320      -5.5978      1.00000
    321      -5.5250      1.00000
    322      -5.4685      1.00000
    323      -5.4344      1.00000
    324      -5.4110      1.00000
    325      -5.3878      1.00000
    326      -5.3575      1.00000
    327      -5.3514      1.00000
    328      -5.3287      1.00000
    329      -5.3151      1.00000
    330      -5.3116      1.00000
    331      -5.2823      1.00000
    332      -5.2807      1.00000
    333      -5.2462      1.00000
    334      -5.2135      1.00000
    335      -5.2079      1.00000
    336      -5.1819      1.00000
    337      -5.1672      1.00000
    338      -5.1393      1.00000
    339      -5.1108      1.00000
    340      -5.0766      1.00000
    341      -5.0624      1.00000
    342      -5.0327      1.00000
    343      -4.9922      1.00000
    344      -4.9747      1.00000
    345      -4.9704      1.00000
    346      -4.9482      1.00000
    347      -4.9354      1.00000
    348      -4.9254      1.00000
    349      -4.9165      1.00000
    350      -4.9001      1.00000
    351      -4.8910      1.00000
    352      -4.8715      1.00000
    353      -4.8477      1.00000
    354      -4.8162      1.00000
    355      -4.8083      1.00000
    356      -4.7926      1.00000
    357      -4.7759      1.00000
    358      -4.7619      1.00000
    359      -4.7473      1.00000
    360      -4.7431      1.00000
    361      -4.7211      1.00000
    362      -4.7163      1.00000
    363      -4.7062      1.00000
    364      -4.6872      1.00000
    365      -4.6667      1.00000
    366      -4.6534      1.00000
    367      -4.6426      1.00000
    368      -4.6313      1.00000
    369      -4.6148      1.00000
    370      -4.5956      1.00000
    371      -4.5823      1.00000
    372      -4.5738      1.00000
    373      -4.5596      1.00000
    374      -4.5509      1.00000
    375      -4.5298      1.00000
    376      -4.5191      1.00000
    377      -4.5067      1.00000
    378      -4.4916      1.00000
    379      -4.4709      1.00000
    380      -4.4546      1.00000
    381      -4.4430      1.00000
    382      -4.4369      1.00000
    383      -4.4298      1.00000
    384      -4.4204      1.00000
    385      -4.4139      1.00000
    386      -4.4108      1.00000
    387      -4.3934      1.00000
    388      -4.3800      1.00000
    389      -4.3750      1.00000
    390      -4.3580      1.00000
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    393      -4.3125      1.00000
    394      -4.2974      1.00000
    395      -4.2809      1.00000
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    400      -4.1919      1.00000
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    404      -4.1275      1.00000
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    406      -4.1050      1.00000
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    408      -4.0616      1.00000
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    411      -4.0123      1.00000
    412      -4.0003      1.00000
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    573       7.2246      0.00000
    574       7.2419      0.00000
    575       7.3675      0.00000
    576       7.4325      0.00000
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    578       7.5069      0.00000
    579       7.8784      0.00000
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    582       8.2864      0.00000
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    610       9.2918      0.00000
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    612       9.3353      0.00000
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    616       9.3997      0.00000
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    632       9.7530      0.00000
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    640       9.8367      0.00000
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    644       9.9479      0.00000
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    670      10.5070      0.00000
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    677      10.6429      0.00000
    678      10.6721      0.00000
    679      10.6979      0.00000
    680      10.7157      0.00000
 Fermi energy:        -1.5069968945

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7135      1.00000
      3     -23.7071      1.00000
      4     -23.6929      1.00000
      5     -23.6384      1.00000
      6     -23.5733      1.00000
      7     -23.5631      1.00000
      8     -23.5415      1.00000
      9     -23.4988      1.00000
     10     -23.3203      1.00000
     11     -23.3062      1.00000
     12     -23.2866      1.00000
     13     -23.2441      1.00000
     14     -23.2232      1.00000
     15     -23.2172      1.00000
     16     -23.1787      1.00000
     17     -23.1551      1.00000
     18     -23.0837      1.00000
     19     -23.0069      1.00000
     20     -22.9977      1.00000
     21     -22.9859      1.00000
     22     -22.9613      1.00000
     23     -22.9465      1.00000
     24     -22.9377      1.00000
     25     -22.9340      1.00000
     26     -22.9189      1.00000
     27     -22.8985      1.00000
     28     -22.8790      1.00000
     29     -22.7361      1.00000
     30     -22.5669      1.00000
     31     -22.5579      1.00000
     32     -22.5450      1.00000
     33     -22.4855      1.00000
     34     -22.4469      1.00000
     35     -22.3722      1.00000
     36     -22.3661      1.00000
     37     -22.3282      1.00000
     38     -22.3105      1.00000
     39     -22.2901      1.00000
     40     -22.2845      1.00000
     41     -22.2700      1.00000
     42     -22.2571      1.00000
     43     -22.2421      1.00000
     44     -22.2112      1.00000
     45     -22.0919      1.00000
     46     -22.0546      1.00000
     47     -21.9383      1.00000
     48     -21.8880      1.00000
     49     -21.8746      1.00000
     50     -21.8590      1.00000
     51     -21.8478      1.00000
     52     -21.8403      1.00000
     53     -21.8097      1.00000
     54     -21.8011      1.00000
     55     -21.7827      1.00000
     56     -21.7805      1.00000
     57     -21.7773      1.00000
     58     -21.7692      1.00000
     59     -21.7666      1.00000
     60     -21.7660      1.00000
     61     -21.7602      1.00000
     62     -21.7597      1.00000
     63     -21.7465      1.00000
     64     -21.7446      1.00000
     65     -21.7349      1.00000
     66     -21.6725      1.00000
     67     -21.6154      1.00000
     68     -21.4986      1.00000
     69     -21.4916      1.00000
     70     -21.4772      1.00000
     71     -21.4318      1.00000
     72     -21.4266      1.00000
     73     -21.4007      1.00000
     74     -21.3783      1.00000
     75     -21.3692      1.00000
     76     -21.3455      1.00000
     77     -21.3369      1.00000
     78     -21.3174      1.00000
     79     -21.3111      1.00000
     80     -21.2975      1.00000
     81     -21.2840      1.00000
     82     -21.2625      1.00000
     83     -21.2426      1.00000
     84     -21.2189      1.00000
     85     -21.1617      1.00000
     86     -21.1412      1.00000
     87     -21.0944      1.00000
     88     -21.0908      1.00000
     89     -21.0821      1.00000
     90     -21.0587      1.00000
     91     -21.0546      1.00000
     92     -21.0508      1.00000
     93     -21.0135      1.00000
     94     -21.0114      1.00000
     95     -20.9986      1.00000
     96     -20.9960      1.00000
     97     -20.9755      1.00000
     98     -20.9653      1.00000
     99     -20.9541      1.00000
    100     -20.9525      1.00000
    101     -20.9407      1.00000
    102     -20.9342      1.00000
    103     -20.9258      1.00000
    104     -20.9200      1.00000
    105     -20.9122      1.00000
    106     -20.9064      1.00000
    107     -20.8918      1.00000
    108     -20.8891      1.00000
    109     -20.8875      1.00000
    110     -20.8817      1.00000
    111     -20.8776      1.00000
    112     -20.8734      1.00000
    113     -20.8447      1.00000
    114     -20.8374      1.00000
    115     -20.7412      1.00000
    116     -20.7313      1.00000
    117     -20.7254      1.00000
    118     -20.7118      1.00000
    119     -20.6879      1.00000
    120     -20.6804      1.00000
    121     -20.6583      1.00000
    122     -20.5614      1.00000
    123     -20.5543      1.00000
    124     -20.5426      1.00000
    125     -20.5336      1.00000
    126     -20.5189      1.00000
    127     -20.5036      1.00000
    128     -20.4833      1.00000
    129     -13.6105      1.00000
    130     -13.5749      1.00000
    131     -13.5638      1.00000
    132     -13.5464      1.00000
    133     -13.5444      1.00000
    134     -13.5147      1.00000
    135     -13.5139      1.00000
    136     -13.5059      1.00000
    137     -13.4905      1.00000
    138     -13.4883      1.00000
    139     -13.4846      1.00000
    140     -13.4579      1.00000
    141     -13.4499      1.00000
    142     -13.4471      1.00000
    143     -13.4454      1.00000
    144     -13.4412      1.00000
    145     -13.4395      1.00000
    146     -13.4349      1.00000
    147     -13.4272      1.00000
    148     -13.4216      1.00000
    149     -13.4191      1.00000
    150     -13.4180      1.00000
    151     -13.4171      1.00000
    152     -13.4162      1.00000
    153     -13.4130      1.00000
    154     -13.4072      1.00000
    155     -13.4007      1.00000
    156     -13.3976      1.00000
    157     -13.3950      1.00000
    158     -13.3938      1.00000
    159     -13.3933      1.00000
    160     -13.3887      1.00000
    161     -13.3858      1.00000
    162     -13.3745      1.00000
    163     -13.3737      1.00000
    164     -13.3713      1.00000
    165     -13.3651      1.00000
    166     -13.3641      1.00000
    167     -13.3635      1.00000
    168     -13.3610      1.00000
    169     -13.3547      1.00000
    170     -13.3540      1.00000
    171     -13.3489      1.00000
    172     -13.3435      1.00000
    173     -13.3414      1.00000
    174     -13.3223      1.00000
    175     -13.3145      1.00000
    176     -13.3035      1.00000
    177     -11.6738      1.00000
    178     -11.4559      1.00000
    179     -11.3834      1.00000
    180     -11.2958      1.00000
    181     -11.0398      1.00000
    182     -10.9737      1.00000
    183     -10.8920      1.00000
    184     -10.8450      1.00000
    185     -10.7628      1.00000
    186     -10.7471      1.00000
    187     -10.6931      1.00000
    188     -10.6537      1.00000
    189     -10.6219      1.00000
    190     -10.5890      1.00000
    191     -10.5501      1.00000
    192     -10.4647      1.00000
    193     -10.2114      1.00000
    194     -10.1276      1.00000
    195     -10.1080      1.00000
    196     -10.0547      1.00000
    197     -10.0281      1.00000
    198      -9.9828      1.00000
    199      -9.9590      1.00000
    200      -9.8825      1.00000
    201      -9.8516      1.00000
    202      -9.8025      1.00000
    203      -9.7739      1.00000
    204      -9.7165      1.00000
    205      -9.2597      1.00000
    206      -9.1211      1.00000
    207      -8.9960      1.00000
    208      -8.9382      1.00000
    209      -8.9013      1.00000
    210      -8.8493      1.00000
    211      -8.8401      1.00000
    212      -8.8222      1.00000
    213      -8.8016      1.00000
    214      -8.7872      1.00000
    215      -8.7663      1.00000
    216      -8.6737      1.00000
    217      -8.5765      1.00000
    218      -8.4680      1.00000
    219      -8.4088      1.00000
    220      -8.3811      1.00000
    221      -8.2571      1.00000
    222      -8.1981      1.00000
    223      -8.1467      1.00000
    224      -8.0362      1.00000
    225      -8.0017      1.00000
    226      -7.9950      1.00000
    227      -7.9691      1.00000
    228      -7.9437      1.00000
    229      -7.9322      1.00000
    230      -7.9131      1.00000
    231      -7.9055      1.00000
    232      -7.8964      1.00000
    233      -7.8431      1.00000
    234      -7.8405      1.00000
    235      -7.8277      1.00000
    236      -7.8059      1.00000
    237      -7.7812      1.00000
    238      -7.7584      1.00000
    239      -7.7514      1.00000
    240      -7.7189      1.00000
    241      -7.7138      1.00000
    242      -7.6798      1.00000
    243      -7.6594      1.00000
    244      -7.6438      1.00000
    245      -7.5892      1.00000
    246      -7.5402      1.00000
    247      -7.5241      1.00000
    248      -7.5177      1.00000
    249      -7.4764      1.00000
    250      -7.4597      1.00000
    251      -7.4562      1.00000
    252      -7.4054      1.00000
    253      -7.3656      1.00000
    254      -7.3497      1.00000
    255      -7.3172      1.00000
    256      -7.3115      1.00000
    257      -7.2416      1.00000
    258      -6.9566      1.00000
    259      -6.8737      1.00000
    260      -6.8442      1.00000
    261      -6.8358      1.00000
    262      -6.7874      1.00000
    263      -6.7676      1.00000
    264      -6.7573      1.00000
    265      -6.7453      1.00000
    266      -6.7194      1.00000
    267      -6.7133      1.00000
    268      -6.6976      1.00000
    269      -6.6924      1.00000
    270      -6.6573      1.00000
    271      -6.6447      1.00000
    272      -6.6030      1.00000
    273      -6.5931      1.00000
    274      -6.5819      1.00000
    275      -6.5488      1.00000
    276      -6.5427      1.00000
    277      -6.5191      1.00000
    278      -6.4763      1.00000
    279      -6.4441      1.00000
    280      -6.4292      1.00000
    281      -6.4081      1.00000
    282      -6.3867      1.00000
    283      -6.3808      1.00000
    284      -6.3678      1.00000
    285      -6.3410      1.00000
    286      -6.3265      1.00000
    287      -6.3134      1.00000
    288      -6.2630      1.00000
    289      -6.2517      1.00000
    290      -6.2427      1.00000
    291      -6.2149      1.00000
    292      -6.2079      1.00000
    293      -6.1971      1.00000
    294      -6.1644      1.00000
    295      -6.1500      1.00000
    296      -6.1301      1.00000
    297      -6.1196      1.00000
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    539      -2.2590      1.00000
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    541      -2.1982      1.00000
    542      -2.1522      1.00000
    543      -2.1468      1.00000
    544      -2.1051      1.00000
    545      -2.0861      1.00000
    546      -2.0288      1.00000
    547      -2.0103      1.00000
    548      -1.9757      1.00000
    549      -1.9449      1.00000
    550      -1.9269      1.00000
    551      -1.9190      1.00000
    552      -1.9128      1.00000
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    555      -1.8720      1.00000
    556      -1.8489      1.00000
    557      -1.8213      1.00000
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    559      -1.7754      1.00000
    560       0.5939      0.00000
    561       3.6565      0.00000
    562       3.8496      0.00000
    563       3.9721      0.00000
    564       4.4676      0.00000
    565       4.6344      0.00000
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    569       7.1222      0.00000
    570       7.1338      0.00000
    571       7.2076      0.00000
    572       7.2296      0.00000
    573       7.3082      0.00000
    574       7.3223      0.00000
    575       7.4290      0.00000
    576       7.4981      0.00000
    577       7.5244      0.00000
    578       7.5504      0.00000
    579       7.8948      0.00000
    580       8.2181      0.00000
    581       8.3074      0.00000
    582       8.3376      0.00000
    583       8.3619      0.00000
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    600       9.0962      0.00000
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    670      10.5286      0.00000
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    674      10.5886      0.00000
    675      10.5951      0.00000
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    677      10.6609      0.00000
    678      10.6868      0.00000
    679      10.7057      0.00000
    680      10.7279      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
-14.274  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.291  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.294  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.401  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.415  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.418   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.027  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.538   0.048  -0.001  -0.026  -0.005  -0.015  -0.019   0.011
 -0.815  -0.081   0.137   0.837   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.538  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.048   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.009  -0.015  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.033   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.690
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.254
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.557   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.206
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.748   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.346   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.258
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.293
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.291
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.126 628.336   6.279 873.741



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.160   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    526.3421: real time    528.6734
    FORNL :  cpu time      0.8252: real time      0.8287
    STRESS:  cpu time      2.5038: real time      2.5158
    FORCOR:  cpu time      0.1975: real time      0.1984
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.20287-13354.67805-14537.39206   287.38060  -262.02704   847.80927
  Hartree  8687.38541  9735.32872  8646.73115   178.81892  -189.59648   689.16558
  E(xc)   -3262.52050 -3258.47735 -3261.69265    -0.92775     0.10861     0.37683
  Local   -9993.04241-12205.45473 -9916.96529  -460.44392   451.72981 -1536.63126
  n-local  -527.50201  -577.43689  -540.90098    13.05488    -2.18601    -4.55039
  augment   651.10448   657.08484   651.04563    -4.08153     0.32619    -0.33696
  Kinetic 19632.16707 19646.18821 19617.29048   -11.47928    12.23563     2.40681
  Fock    -3084.91383 -3081.99655 -3084.68418    -0.07214    -1.04436     0.52704
  -------------------------------------------------------------------------------------
  Total     -38.30429   -42.22143   -29.34751     2.24979     9.54634    -1.23307
  in kB     -20.24921   -22.31997   -15.51429     1.18933     5.04658    -0.65185
  external pressure =      -19.36 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
 -----------------------------------------------------------------------------------------------
   0.449E+01 -.523E+01 0.231E+02   -.492E+01 0.549E+01 -.227E+02   0.319E+00 -.182E+00 -.303E+00
   0.173E+01 -.105E+02 0.241E+02   -.206E+01 0.101E+02 -.237E+02   0.244E+00 0.240E+00 -.369E+00
   0.264E+02 -.973E+01 0.315E+02   -.260E+02 0.856E+01 -.309E+02   -.362E+00 0.864E+00 -.409E+00
   0.469E+01 -.826E+01 0.285E+02   -.494E+01 0.792E+01 -.280E+02   0.185E+00 0.254E+00 -.351E+00
   0.405E+01 -.610E+01 0.278E+02   -.433E+01 0.585E+01 -.273E+02   0.207E+00 0.182E+00 -.387E+00
   0.710E+01 -.715E+01 0.232E+02   -.736E+01 0.686E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.123E+02 0.348E+02   0.128E+02 0.119E+02 -.342E+02   0.531E+00 0.337E+00 -.451E+00
   0.291E+01 -.131E+01 0.194E+02   -.328E+01 0.110E+01 -.191E+02   0.271E+00 0.154E+00 -.229E+00
   -.452E+01 0.137E+02 -.286E+02   0.468E+01 -.131E+02 0.280E+02   -.111E+00 -.416E+00 0.420E+00
   -.577E+01 0.496E+01 -.206E+02   0.601E+01 -.470E+01 0.203E+02   -.169E+00 -.189E+00 0.242E+00
   -.591E+00 -.135E+02 -.371E+02   0.104E+01 0.130E+02 0.362E+02   -.331E+00 0.385E+00 0.690E+00
   -.382E+01 0.555E+01 -.250E+02   0.415E+01 -.528E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.331E+01 0.873E+01 -.262E+02   0.371E+01 -.835E+01 0.257E+02   -.299E+00 -.285E+00 0.404E+00
   -.619E+01 0.157E+01 -.335E+02   0.663E+01 -.160E+01 0.334E+02   -.327E+00 0.227E-01 0.975E-01
   -.313E+01 0.598E+01 -.275E+02   0.349E+01 -.573E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.477E+01 0.432E+01 -.275E+02   0.503E+01 -.405E+01 0.270E+02   -.198E+00 -.205E+00 0.330E+00
   -.140E+02 -.124E+01 -.484E+01   0.131E+02 0.110E+01 0.412E+01   0.949E+00 0.162E+00 0.749E+00
   -.107E+02 -.716E+01 -.698E+01   0.991E+01 0.649E+01 0.622E+01   0.794E+00 0.733E+00 0.793E+00
   -.118E+02 -.788E+01 -.528E+01   0.111E+02 0.714E+01 0.448E+01   0.758E+00 0.811E+00 0.830E+00
   -.113E+02 -.877E+01 -.370E+01   0.109E+02 0.813E+01 0.305E+01   0.427E+00 0.693E+00 0.664E+00
   -.114E+02 -.563E+01 -.741E+01   0.107E+02 0.506E+01 0.656E+01   0.774E+00 0.619E+00 0.892E+00
   -.126E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.459E+01   0.802E+00 0.663E+00 0.778E+00
   -.113E+02 -.817E+01 -.631E+01   0.105E+02 0.753E+01 0.552E+01   0.789E+00 0.693E+00 0.817E+00
   0.120E+02 0.752E+01 0.590E+01   -.113E+02 -.692E+01 -.512E+01   -.790E+00 -.661E+00 -.812E+00
   0.126E+02 0.494E+01 0.523E+01   -.119E+02 -.438E+01 -.449E+01   -.788E+00 -.613E+00 -.773E+00
   0.157E+02 0.948E+01 0.562E+01   -.152E+02 -.779E+01 -.618E+01   -.550E+00 -.181E+01 0.597E+00
   0.117E+02 0.806E+01 0.659E+01   -.110E+02 -.749E+01 -.557E+01   -.760E+00 -.625E+00 -.106E+01
   0.111E+02 0.696E+01 0.396E+01   -.102E+02 -.623E+01 -.331E+01   -.897E+00 -.800E+00 -.672E+00
   0.101E+02 0.196E+01 0.234E+01   -.941E+01 -.135E+01 -.146E+01   -.723E+00 -.656E+00 -.910E+00
   0.125E+02 0.695E+01 0.689E+01   -.116E+02 -.620E+01 -.623E+01   -.947E+00 -.821E+00 -.690E+00
   0.129E+02 0.957E+01 0.286E+01   -.121E+02 -.909E+01 -.198E+01   -.915E+00 -.528E+00 -.915E+00
   -.187E+02 -.149E+02 -.173E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.133E+00 0.344E+00
   -.170E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.204E+02   -.222E+01 -.685E+00 0.736E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.236E+01 0.102E+00 0.762E+00
   -.178E+02 -.639E+01 -.183E+02   0.202E+02 0.646E+01 0.182E+02   -.235E+01 -.703E-01 0.113E+00
   -.175E+02 -.110E+02 -.188E+02   0.196E+02 0.113E+02 0.181E+02   -.199E+01 -.204E+00 0.630E+00
   -.188E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.461E+00 0.356E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.286E+00 0.575E+00
   -.184E+02 -.983E+01 -.196E+02   0.206E+02 0.101E+02 0.192E+02   -.219E+01 -.249E+00 0.404E+00
   0.241E+02 0.131E+02 0.212E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.717E+00 -.122E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.254E+00 -.661E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.212E+01 0.677E+00 -.748E+00
   0.197E+02 0.105E+02 0.172E+02   -.217E+02 -.109E+02 -.168E+02   0.200E+01 0.392E+00 -.412E+00
   0.198E+01 0.984E+01 0.196E+02   -.338E+01 -.102E+02 -.188E+02   0.138E+01 0.405E+00 -.812E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.209E+01 0.431E+00 -.492E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.257E+00 -.594E+00
   0.174E+02 0.111E+02 0.176E+02   -.196E+02 -.114E+02 -.172E+02   0.213E+01 0.264E+00 -.489E+00
   -.679E+01 0.765E+01 -.212E+02   0.937E+01 -.752E+01 0.186E+02   -.254E+01 -.123E+00 0.248E+01
   0.260E+01 0.229E+01 -.357E+02   -.894E+00 -.262E+01 0.343E+02   -.169E+01 0.333E+00 0.139E+01
   -.777E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.115E+00 0.260E+01
   -.863E+01 0.790E+01 -.281E+02   0.109E+02 -.798E+01 0.253E+02   -.223E+01 0.736E-01 0.278E+01
   -.770E+01 0.960E+01 -.257E+02   0.996E+01 -.944E+01 0.232E+02   -.223E+01 -.160E+00 0.254E+01
   -.120E+02 0.591E+01 -.287E+02   0.141E+02 -.583E+01 0.259E+02   -.206E+01 -.785E-01 0.282E+01
   -.894E+01 0.848E+01 -.250E+02   0.113E+02 -.838E+01 0.224E+02   -.233E+01 -.102E+00 0.260E+01
   -.851E+01 0.114E+02 -.247E+02   0.108E+02 -.112E+02 0.221E+02   -.230E+01 -.132E+00 0.248E+01
   0.111E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.245E+02   0.246E+01 -.146E+00 -.273E+01
   0.835E+01 -.994E+01 0.232E+02   -.107E+02 0.987E+01 -.207E+02   0.235E+01 0.748E-01 -.241E+01
   0.720E+01 -.667E+01 0.283E+02   -.979E+01 0.518E+01 -.243E+02   0.255E+01 0.147E+01 -.388E+01
   0.740E+01 -.859E+01 0.259E+02   -.971E+01 0.842E+01 -.237E+02   0.228E+01 0.169E+00 -.212E+01
   0.277E+01 -.169E+02 0.246E+02   -.499E+01 0.167E+02 -.220E+02   0.218E+01 0.115E+00 -.254E+01
   0.707E+01 -.105E+02 0.224E+02   -.945E+01 0.103E+02 -.197E+02   0.234E+01 0.176E+00 -.259E+01
   0.537E+01 -.654E+01 0.246E+02   -.759E+01 0.622E+01 -.221E+02   0.220E+01 0.320E+00 -.251E+01
   0.752E+01 -.947E+01 0.251E+02   -.979E+01 0.925E+01 -.226E+02   0.224E+01 0.223E+00 -.252E+01
   0.194E+01 -.196E+02 0.491E+01   -.516E+01 0.185E+02 -.418E+01   0.317E+01 0.105E+01 -.733E+00
   -.237E+00 -.876E+01 -.123E+02   -.315E+01 0.686E+01 0.149E+02   0.334E+01 0.187E+01 -.254E+01
   0.342E+01 -.152E+02 -.116E+02   -.645E+01 0.134E+02 0.134E+02   0.298E+01 0.184E+01 -.172E+01
   0.895E+00 -.177E+02 -.130E+02   -.427E+01 0.156E+02 0.150E+02   0.332E+01 0.205E+01 -.202E+01
   -.403E+00 -.178E+02 -.114E+02   -.285E+01 0.158E+02 0.133E+02   0.320E+01 0.196E+01 -.185E+01
   0.195E+01 -.155E+02 -.129E+02   -.503E+01 0.136E+02 0.151E+02   0.302E+01 0.186E+01 -.213E+01
   -.316E+00 -.156E+02 -.109E+02   -.305E+01 0.137E+02 0.129E+02   0.331E+01 0.189E+01 -.193E+01
   0.155E+01 -.165E+02 -.132E+02   -.471E+01 0.146E+02 0.151E+02   0.310E+01 0.185E+01 -.191E+01
   0.723E+00 0.152E+02 0.117E+02   0.246E+01 -.134E+02 -.137E+02   -.312E+01 -.182E+01 0.191E+01
   -.176E+01 0.141E+02 0.116E+02   0.494E+01 -.121E+02 -.135E+02   -.313E+01 -.198E+01 0.190E+01
   0.141E+02 0.256E+02 0.180E+02   -.154E+02 -.251E+02 -.218E+02   0.131E+01 -.494E+00 0.373E+01
   -.190E+01 0.167E+02 0.111E+02   0.514E+01 -.150E+02 -.131E+02   -.319E+01 -.171E+01 0.200E+01
   -.330E+01 0.155E+02 0.124E+02   0.660E+01 -.134E+02 -.144E+02   -.325E+01 -.202E+01 0.196E+01
   -.152E+01 0.138E+02 0.960E+01   0.477E+01 -.119E+02 -.115E+02   -.320E+01 -.191E+01 0.187E+01
   -.472E+01 0.189E+02 0.176E+02   0.794E+01 -.168E+02 -.195E+02   -.317E+01 -.212E+01 0.184E+01
   -.340E+00 0.185E+02 0.119E+02   0.346E+01 -.165E+02 -.138E+02   -.307E+01 -.196E+01 0.180E+01
   0.628E+02 0.693E+02 -.138E+02   -.763E+02 -.838E+02 0.197E+02   0.109E+02 0.117E+02 -.481E+01
   0.640E+02 0.676E+02 -.217E+02   -.765E+02 -.804E+02 0.283E+02   0.101E+02 0.104E+02 -.537E+01
   0.640E+02 0.656E+02 -.195E+02   -.769E+02 -.784E+02 0.260E+02   0.104E+02 0.104E+02 -.524E+01
   0.654E+02 0.614E+02 -.198E+02   -.780E+02 -.741E+02 0.262E+02   0.103E+02 0.103E+02 -.520E+01
   -.154E+02 0.110E+03 -.343E+02   0.281E+01 -.126E+03 0.407E+02   0.103E+02 0.131E+02 -.514E+01
   0.632E+02 0.699E+02 -.196E+02   -.756E+02 -.831E+02 0.264E+02   0.101E+02 0.107E+02 -.548E+01
   0.645E+02 0.608E+02 -.242E+02   -.773E+02 -.732E+02 0.309E+02   0.103E+02 0.101E+02 -.541E+01
   0.638E+02 0.630E+02 -.208E+02   -.766E+02 -.757E+02 0.278E+02   0.103E+02 0.103E+02 -.563E+01
   -.657E+02 -.670E+02 0.173E+02   0.786E+02 0.799E+02 -.237E+02   -.104E+02 -.105E+02 0.522E+01
   -.645E+02 -.717E+02 0.167E+02   0.776E+02 0.841E+02 -.236E+02   -.106E+02 -.100E+02 0.556E+01
   -.658E+02 -.658E+02 0.206E+02   0.788E+02 0.787E+02 -.265E+02   -.105E+02 -.105E+02 0.480E+01
   -.618E+02 -.525E+02 0.159E+02   0.748E+02 0.646E+02 -.226E+02   -.106E+02 -.982E+01 0.549E+01
   -.624E+02 -.603E+02 0.217E+02   0.749E+02 0.728E+02 -.285E+02   -.101E+02 -.101E+02 0.549E+01
   -.635E+02 -.682E+02 0.239E+02   0.761E+02 0.812E+02 -.311E+02   -.102E+02 -.106E+02 0.581E+01
   -.618E+02 -.637E+02 0.224E+02   0.730E+02 0.765E+02 -.291E+02   -.908E+01 -.104E+02 0.540E+01
   -.667E+02 -.634E+02 0.192E+02   0.793E+02 0.763E+02 -.258E+02   -.102E+02 -.105E+02 0.532E+01
   -.388E+02 -.492E+02 -.793E+02   0.476E+02 0.582E+02 0.951E+02   -.717E+01 -.730E+01 -.129E+02
   -.179E+02 -.493E+02 -.102E+03   0.235E+02 0.572E+02 0.120E+03   -.451E+01 -.636E+01 -.149E+02
   -.285E+02 -.461E+02 -.820E+02   0.358E+02 0.541E+02 0.979E+02   -.589E+01 -.645E+01 -.129E+02
   -.293E+02 -.512E+02 -.901E+02   0.362E+02 0.594E+02 0.107E+03   -.561E+01 -.664E+01 -.134E+02
   -.300E+02 -.468E+02 -.881E+02   0.371E+02 0.548E+02 0.104E+03   -.574E+01 -.646E+01 -.130E+02
   -.324E+02 -.473E+02 -.890E+02   0.399E+02 0.549E+02 0.105E+03   -.607E+01 -.613E+01 -.131E+02
   -.323E+02 -.493E+02 -.861E+02   0.393E+02 0.573E+02 0.102E+03   -.567E+01 -.650E+01 -.131E+02
   -.326E+02 -.443E+02 -.860E+02   0.402E+02 0.521E+02 0.102E+03   -.614E+01 -.630E+01 -.128E+02
   0.342E+02 0.475E+02 0.885E+02   -.414E+02 -.556E+02 -.105E+03   0.584E+01 0.656E+01 0.133E+02
   0.309E+02 0.432E+02 0.838E+02   -.381E+02 -.510E+02 -.998E+02   0.586E+01 0.629E+01 0.130E+02
   0.395E+02 0.572E+02 0.948E+02   -.460E+02 -.700E+02 -.108E+03   0.534E+01 0.104E+02 0.108E+02
   0.317E+02 0.475E+02 0.870E+02   -.392E+02 -.553E+02 -.103E+03   0.607E+01 0.629E+01 0.132E+02
   0.258E+02 0.423E+02 0.876E+02   -.331E+02 -.501E+02 -.103E+03   0.591E+01 0.629E+01 0.129E+02
   0.306E+02 0.422E+02 0.803E+02   -.380E+02 -.499E+02 -.960E+02   0.595E+01 0.626E+01 0.127E+02
   0.258E+02 0.492E+02 0.922E+02   -.331E+02 -.572E+02 -.108E+03   0.592E+01 0.652E+01 0.128E+02
   0.304E+02 0.472E+02 0.868E+02   -.376E+02 -.552E+02 -.103E+03   0.578E+01 0.644E+01 0.130E+02
   -.104E+03 -.282E+01 0.105E+02   0.121E+03 0.567E+01 -.129E+02   -.145E+02 -.232E+01 0.188E+01
   -.498E+02 0.159E+02 -.734E+02   0.657E+02 -.202E+02 0.708E+02   -.129E+02 0.350E+01 0.216E+01
   -.102E+03 -.370E+01 0.111E+02   0.119E+03 0.596E+01 -.138E+02   -.141E+02 -.184E+01 0.216E+01
   -.100E+03 -.216E+01 0.684E+01   0.117E+03 0.406E+01 -.917E+01   -.141E+02 -.154E+01 0.186E+01
   -.994E+02 -.954E-01 0.912E+01   0.117E+03 0.163E+01 -.115E+02   -.141E+02 -.125E+01 0.191E+01
   -.104E+03 -.423E+01 0.107E+02   0.121E+03 0.571E+01 -.134E+02   -.143E+02 -.120E+01 0.213E+01
   -.102E+03 -.432E+01 0.702E+01   0.120E+03 0.592E+01 -.923E+01   -.143E+02 -.131E+01 0.176E+01
   -.103E+03 -.755E+00 0.103E+02   0.120E+03 0.301E+01 -.129E+02   -.140E+02 -.184E+01 0.209E+01
   0.105E+03 -.165E+01 -.794E+01   -.123E+03 -.762E-01 0.106E+02   0.142E+02 0.141E+01 -.212E+01
   0.102E+03 0.161E+01 -.109E+02   -.120E+03 -.347E+01 0.133E+02   0.140E+02 0.152E+01 -.193E+01
   0.102E+03 0.491E+01 -.823E+01   -.120E+03 -.660E+01 0.112E+02   0.147E+02 0.138E+01 -.240E+01
   0.106E+03 0.640E+01 -.634E+01   -.123E+03 -.929E+01 0.782E+01   0.137E+02 0.235E+01 -.117E+01
   0.948E+02 -.942E+01 -.147E+02   -.113E+03 0.642E+01 0.169E+02   0.145E+02 0.245E+01 -.176E+01
   0.987E+02 0.232E+01 -.124E+02   -.116E+03 -.444E+01 0.149E+02   0.141E+02 0.172E+01 -.201E+01
   0.960E+02 0.770E+01 -.159E+02   -.113E+03 -.919E+01 0.185E+02   0.139E+02 0.121E+01 -.209E+01
   0.100E+03 0.122E+00 -.814E+01   -.118E+03 -.159E+01 0.104E+02   0.142E+02 0.120E+01 -.178E+01
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 -----------------------------------------------------------------------------------------------
   -.105E+01 -.339E+01 0.430E+01   -.213E-13 0.181E-12 -.105E-12   0.154E+01 0.220E+01 -.376E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60448      2.75486      4.92381        -0.002709      0.002644     -0.004765
      1.61402     -1.00576     11.89446        -0.000452      0.000045      0.000915
      2.00400     10.04900      4.97936        -0.005462      0.004252     -0.000598
     -0.17633      6.50430     11.86883        -0.001730     -0.000234      0.000089
     10.92139      2.64338      4.97687         0.000657     -0.001219      0.000569
      8.94750     -1.00230     11.84795        -0.001456      0.000122     -0.000022
      9.01176     10.07923      5.01596         0.003136      0.002528     -0.000948
      7.11833      6.52562     11.80349         0.000039     -0.002076      0.001754
     -0.09371      1.27363      1.87439         0.003612     -0.001391      0.001737
     -2.07724     -2.46074      8.83373         0.004223      0.000427     -0.000876
     -1.85924      8.62390      1.83655         0.002072      0.003827      0.003010
     -3.84784      5.08515      8.78813         0.002243      0.001128     -0.000147
      7.30241      1.24741      1.89253        -0.000421     -0.002966      0.001046
      5.32751     -2.48042      8.88547        -0.000427     -0.002013     -0.000213
      5.47640      8.72962      1.87945         0.000341     -0.000150      0.001663
      3.47540      5.08353      8.79507         0.000222      0.000230     -0.000283
      1.87465     -5.24873     12.33857         0.001330     -0.000889      0.000797
      2.03218      5.94824      5.46601        -0.000115      0.002512      0.001173
      0.05386      2.30169     12.34082         0.000276      0.001367     -0.000577
     11.16735     -1.59401      5.45748         0.001491     -0.000162     -0.000712
      9.18087     -5.23508     12.34211         0.001613     -0.001830      0.000981
      9.35995      5.93246      5.46004        -0.000395     -0.000734      0.000410
      7.37648      2.28572     12.34068        -0.000867     -0.001768      0.000206
     -0.29457      5.43600      1.40803        -0.000433      0.000402     -0.002270
     -2.27693      1.81447      8.30067         0.000064      0.001862     -0.000156
     -2.11649     13.01672      1.36001        -0.000200      0.001157     -0.004324
     -4.09345      9.29826      8.31216         0.000423      0.000276      0.000241
      7.02166      5.43744      1.42491         0.000006     -0.000837      0.000014
      5.04459      1.78295      8.30055        -0.000261     -0.000356     -0.000537
      5.22321     12.95564      1.41671        -0.000232     -0.001159      0.000838
      3.23967      9.32060      8.29423         0.001116     -0.000411      0.000492
      3.83206      5.41008      1.16459        -0.000385      0.000187      0.000257
      1.84778      1.77372      8.05124         0.000150      0.000570     -0.000476
      2.02206     12.90059      1.17800        -0.005880     -0.004588      0.001047
      0.03655      9.30516      8.02350        -0.000996      0.000665      0.001720
     11.15887      5.38619      1.17439         0.000726      0.004494      0.001937
      9.18707      1.74369      8.06555         0.002543     -0.001279      0.003219
      9.34071     12.91233      1.16804         0.000281      0.000468      0.000851
      7.36629      9.24542      8.07590        -0.007548     -0.003648     -0.001179
     -0.32109     -1.49532      5.75353         0.000210      0.001369     -0.000236
     -2.27216     -5.16991     12.56214         0.002128      0.001120     -0.000064
     -2.09561      5.98069      5.70429         0.000536      0.001525     -0.001563
     -4.07812      2.33394     12.57998        -0.006223     -0.002077     -0.000487
      7.13191     -1.53966      5.71790         0.003699     -0.000841      0.002066
      5.05761     -5.18151     12.58347         0.000975      0.000014     -0.000018
      5.22959      5.98211      5.71641         0.002971      0.000272     -0.000229
      3.24505      2.34339     12.58577        -0.002643      0.005506      0.005071
      3.78865      2.45137      1.03504         0.000655     -0.000121     -0.000872
      1.71147     -1.22694      8.04204         0.000634      0.000161      0.002344
      1.96547      9.92898      1.07295        -0.001308      0.000470     -0.001401
     -0.02172      6.30326      7.94973         0.004992      0.002959     -0.003257
     11.10659      2.40631      1.07948         0.000495      0.000018      0.000055
      9.16672     -1.23928      7.97872         0.003269     -0.000846      0.001379
      9.30564      9.92697      1.07654        -0.000788     -0.001717      0.001157
      7.31721      6.26820      7.95616        -0.000899     -0.002947      0.000216
     -0.23210      1.47424      5.80840        -0.001496      0.002237     -0.000021
     -2.21823     -2.19303     12.67085         0.002210     -0.000407     -0.002187
     -2.05971      8.95633      5.81738         0.000430      0.002249     -0.000519
     -4.01776      5.31240     12.67240        -0.000412     -0.001317     -0.001743
      7.08979      1.44081      5.81689         0.001794     -0.001850      0.001015
      5.09813     -2.20228     12.69128        -0.007938     -0.003217     -0.004439
      5.30019      8.96251      5.81176         0.004280     -0.000277     -0.003383
      3.29006      5.32355     12.67560        -0.002377     -0.000929     -0.000794
      3.62134     -0.15424      2.65516        -0.000372     -0.002018     -0.003190
      1.63462     -3.85018      9.63606        -0.002762      0.002756      0.001813
      1.82798      7.31695      2.73526        -0.000089      0.000093      0.000064
     -0.14792      3.69896      9.61876         0.000679      0.000424      0.000329
     10.95282     -0.20673      2.74367        -0.001558      0.000556      0.000618
      8.97524     -3.85461      9.63177         0.001972     -0.002120      0.003028
      9.16258      7.31216      2.73914        -0.001749      0.000574      0.000141
      7.18085      3.65674      9.62335         0.000047     -0.000966      0.000532
     -0.09181      4.07165      4.13290         0.004520     -0.002128     -0.003772
     -2.07270      0.42377     11.01382         0.000853     -0.001051     -0.001643
     -2.06530     11.53289      4.09776         0.002272      0.003465      0.000961
     -3.87130      7.92569     11.02059         0.000194      0.001295     -0.000526
      7.22330      4.05646      4.14884         0.000449     -0.002038      0.000044
      5.23813      0.41337     11.02391        -0.001481     -0.000773      0.000117
      5.48181     11.56127      4.12184         0.001266     -0.002349      0.001690
      3.45065      7.93522     11.01081         0.001298      0.002471      0.002749
     -1.82301     -1.98381      5.84259         0.000873      0.001383     -0.000668
     -3.79653     -5.61578     12.70933        -0.000539     -0.000261      0.001223
     -3.62198      5.54366      5.83453         0.000751      0.001220     -0.000848
     -5.60525      1.89323     12.71617        -0.000204     -0.001213     -0.002205
      5.61121     -2.03580      5.87106         0.001215      0.002570      0.002711
      3.53721     -5.64220     12.72541         0.001830     -0.001327      0.000293
      3.69847      5.55246      5.84991        -0.000122     -0.000140     -0.000836
      1.71813      1.90620     12.73561        -0.000770     -0.000995     -0.000580
      5.35960      5.84992      1.03565        -0.000065      0.000069      0.000114
      3.38117      2.18271      7.91310         0.000246      0.000635     -0.001306
      3.54759     13.34150      1.06066         0.000914      0.000419     -0.001708
      1.57324      9.71419      7.88923         0.000367     -0.000345      0.002520
     12.68675      5.82768      1.03041        -0.001684      0.000704     -0.001002
     10.70698      2.20042      7.90862        -0.000358      0.002702      0.000063
     10.86590     13.36348      1.02127        -0.003873      0.000059     -0.002487
      8.89115      9.68920      7.93698         0.005790     -0.000844      0.000392
      3.93202      1.38987      2.25412         0.000644      0.000375      0.000981
      1.81736     -2.25263      9.28239        -0.002968      0.000158      0.002510
      2.09298      8.88312      2.30992        -0.000978     -0.000583     -0.001984
      0.10209      5.27383      9.20239         0.001143      0.004002     -0.001465
     11.22008      1.35931      2.31741         0.000145     -0.001012      0.000346
      9.27417     -2.29161      9.21061         0.002767     -0.000254      0.002135
      9.42164      8.88116      2.31568        -0.001899      0.000020     -0.001527
      7.45066      5.21888      9.18781         0.001954      0.000859      0.001309
     -0.35416      2.50570      4.56216        -0.000598      0.001530     -0.001271
     -2.33915     -1.14345     11.43757         0.001108      0.002761     -0.000642
     -2.23220     10.00370      4.55762         0.002162      0.002598      0.000269
     -4.14279      6.36117     11.44300         0.000280      0.000120     -0.000209
      6.96071      2.49007      4.58325         0.002087     -0.003012      0.000703
      4.97257     -1.15129     11.45809        -0.002502      0.000613      0.001108
      5.18865     10.00350      4.56530         0.000784     -0.002198     -0.000257
      3.17942      6.36988     11.43698        -0.002263     -0.000388     -0.000408
      5.05409      2.38232      0.08955         0.002235     -0.000260      0.000900
      2.98076     -1.42407      7.08514         0.002066     -0.001467      0.006010
      3.22394      9.87477      0.10960        -0.001104      0.001086     -0.001600
      1.24038      6.22634      6.99076        -0.001337      0.002259      0.002256
     12.36982      2.32257      0.12155         0.001401      0.000027      0.000293
     10.40992     -1.33071      7.00023         0.003648     -0.001141      0.002551
     10.57299      9.84656      0.12385        -0.000629     -0.001154      0.000228
      8.57186      6.20909      6.98747        -0.000207     -0.000798     -0.001606
     -1.48844      1.54969      6.77065         0.000396      0.002464     -0.000102
     -3.47539     -2.12445     13.63638        -0.002204      0.000172     -0.000352
     -3.31308      9.03460      6.77509        -0.000357      0.001005     -0.000126
     -5.28589      5.38451     13.62547        -0.003039     -0.002020     -0.001585
      5.81339      1.47271      6.76346         0.000306     -0.002212      0.000204
      3.84051     -2.13720     13.65483        -0.001053     -0.001787      0.000205
      4.03101      9.05648      6.76157        -0.002026     -0.000733      0.000708
      2.02693      5.40518     13.63348        -0.002968     -0.000553      0.000360
      4.83620     -1.09226      2.12809        -0.000121      0.000664     -0.000965
      2.88557     -4.65652      8.96086         0.000591      0.001537     -0.001009
      3.05963      6.45413      2.11212        -0.000301     -0.000205      0.001008
      1.08808      2.84527      8.97868         0.000030      0.002553      0.000425
     12.18334     -1.07873      2.12491        -0.000722     -0.002195     -0.000605
     10.19692     -4.74345      9.02066        -0.000115     -0.000876      0.003440
     10.39913      6.44600      2.12028         0.000274     -0.000731     -0.000083
      8.41738      2.78161      9.02246        -0.001554     -0.000596      0.000838
     -1.32309      4.94330      4.74914        -0.001251      0.002986     -0.002566
     -3.30798      1.28495     11.63693         0.000162     -0.000160     -0.002241
      0.49819     -2.55043      4.82620        -0.001756      0.001342     -0.001880
     -5.10130      8.80821     11.62720        -0.000590      0.000687     -0.001786
      5.98920      4.92384      4.77070         0.000849     -0.002811      0.001067
      4.00906      1.28947     11.63926         0.000684     -0.000743     -0.002169
      4.28197     12.46139      4.75591        -0.000255     -0.001852      0.002122
      2.22911      8.81367     11.63320         0.002279      0.002129     -0.000977
      3.64418     -0.16248      4.26881        -0.007815     -0.006425     -0.002586
      1.75221     -3.92305     11.22388         0.000992     -0.000623      0.001275
      1.91868      7.27563      4.33530        -0.000988      0.001366     -0.000503
     -0.05416      3.63457     11.21572         0.001380      0.000950      0.000671
     11.03237     -0.25983      4.34271        -0.001891      0.000024      0.000025
      9.04241     -3.89780     11.22955        -0.002088     -0.000455      0.001582
      9.24382      7.26598      4.33843        -0.001336     -0.000896      0.000241
      7.24731      3.62012     11.22259        -0.002758     -0.001002      0.000915
     -0.17158      4.10907      2.53421         0.000078      0.000138     -0.001148
     -2.15291      0.47777      9.41596         0.003274     -0.002341      0.001204
     -1.96410     11.69783      2.53627         0.003702      0.005283     -0.000280
     -3.95012      7.96395      9.42207        -0.000126     -0.001190      0.000126
      7.13346      4.10487      2.55033        -0.000829     -0.001883      0.000706
      5.15353      0.45037      9.42370        -0.000063      0.000330     -0.000429
      5.37730     11.61128      2.52648         0.001450      0.000490     -0.000711
      3.36097      7.98785      9.41202         0.001765      0.000230      0.002659
      3.67087      3.90389      1.75370         0.000654     -0.000753      0.000234
      1.66841      0.26930      8.65518         0.000164      0.000841      0.000252
      1.84387     11.39770      1.77219         0.000251      0.001778     -0.000951
     -0.15437      7.79548      8.59283        -0.002069      0.001161      0.002110
     11.00264      3.87945      1.76462         0.001367     -0.001882      0.000757
      9.05832      0.23339      8.65722         0.002946     -0.000201      0.000121
      9.20870     11.40337      1.75986        -0.001516      0.000729     -0.000073
      7.20279      7.73576      8.65337        -0.000480     -0.000244     -0.000631
     -0.13003     -0.01114      5.14006        -0.000995      0.002886     -0.001399
     -2.11410     -3.66155     11.97207         0.000048      0.001680     -0.000964
     -1.92548      7.49785      5.12714        -0.001050      0.001457     -0.001796
     -3.90798      3.84067     11.99285        -0.001127     -0.001434     -0.003605
      7.21921     -0.03182      5.12567         0.004767     -0.001663      0.002203
      5.20573     -3.67172     11.99586        -0.000151      0.000613     -0.000183
      5.40024      7.48969      5.13112         0.002907     -0.002296      0.002621
      3.40172      3.85010     11.99419        -0.001523      0.000709      0.001353
      1.31334      4.54060      4.72700        -0.003811     -0.000214     -0.000794
     -0.66962      0.89207     11.61135         0.000553     -0.001365     -0.001848
     -0.49874     11.95717      4.63264        -0.002228      0.003299      0.005953
     -2.46449      8.37972     11.62121         0.000232      0.000754      0.000137
      8.63102      4.52387      4.73446         0.001825     -0.000962     -0.000929
      6.64700      0.87930     11.61006        -0.001392     -0.001601      0.000102
      6.89068     12.01367      4.71560        -0.001440     -0.000982      0.001732
      4.86121      8.39437     11.59976         0.000868     -0.002589      0.000681
      2.21056     -0.61594      2.08230        -0.003500      0.003205     -0.009644
      0.23871     -4.33348      9.03802         0.000112     -0.000736      0.000786
      0.42077      6.84748      2.14765        -0.000442     -0.000547     -0.000545
     -1.55298      3.22424      9.03109         0.000770     -0.000043      0.000521
      9.54648     -0.67290      2.15183        -0.000501      0.000896     -0.002181
      7.56703     -4.30475      9.02626        -0.001356     -0.001244     -0.000837
      7.75673      6.84336      2.15056         0.001667     -0.001970      0.000109
      5.78110      3.18873      9.01671         0.000447     -0.000243     -0.000924
      1.17273      1.77526      6.56941        -0.000990      0.001013     -0.000301
     -0.81874     -1.88266     13.44229        -0.000507     -0.000044      0.000791
     -0.65798      9.35952      6.53789        -0.000636     -0.000803      0.000127
     -2.62756      5.62677     13.45725        -0.001896     -0.002464     -0.000637
      8.47832      1.75730      6.59753        -0.000260     -0.001010      0.000680
      6.49971     -1.89537     13.45729        -0.000044     -0.000747      0.001838
      6.69147      9.27237      6.59053         0.000315      0.000172      0.000909
      4.68524      5.63107     13.45238        -0.001276      0.000374      0.000659
      2.38753      2.12945      0.28027         0.003777      0.001146     -0.000483
      0.33429     -1.52437      7.23908        -0.000085      0.002429     -0.002927
      0.56582      9.61384      0.30660        -0.000462     -0.000563     -0.002487
     -1.41496      5.96197      7.18223         0.000194      0.001750     -0.001970
      9.70949      2.10420      0.30489         0.001339      0.000374     -0.000210
      7.77403     -1.54878      7.20359         0.003062     -0.000994      0.000008
      7.90815      9.62605      0.30305        -0.001141     -0.001425     -0.001075
      5.91401      5.95730      7.19388        -0.000235     -0.002617      0.002127
      3.92912     -1.41099      5.54263         0.001205      0.002541      0.004665
 -----------------------------------------------------------------------------------
    total drift:                               -0.004892     -0.015368     -0.008453


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10111221 eV

  energy  without entropy=    -2090.10111221  energy(sigma->0) =    -2090.10111221

 d Force = 0.4586624E-04[ 0.384E-04, 0.534E-04]  d Energy = 0.4458963E-04 0.128E-05
 d Force = 0.6908069E-01[ 0.691E-01, 0.691E-01]  d Ewald  = 0.6907996E-01 0.734E-06


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


    POTLOK:  cpu time      2.8749: real time      2.8865


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.106E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6481
 eigenvalue spectrum of G is  5.4978  0.2765  0.2765  0.5415


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


    WAVPRE:  cpu time      0.0200: real time      0.0326
    FEWALD:  cpu time      0.0119: real time      0.0124

 real space projection operators:
  total allocation   :      20742.10 KBytes
  max/ min on nodes  :       1241.07        469.18

    ORTHCH:  cpu time      0.5832: real time      0.5866
    POTLOK:  cpu time      2.8873: real time      2.9000
    EDDIAG:  cpu time    283.3973: real time    284.7760
    CHARGE:  cpu time      0.1753: real time      0.1761
 writing wavefunctions
     LOOP+:  cpu time   5326.4231: real time   5358.0023


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      4.5528: real time      4.5756
    SETDIJ:  cpu time      2.9415: real time      2.9567
    TRIAL :  cpu time    289.3838: real time    290.8889
    CORREC:  cpu time    289.9865: real time    291.4103
    CHARGE:  cpu time      0.1740: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time    587.0513: real time    590.0197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2733521E-03  (-0.2426385E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158472 magnetization       3.7737207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.65497432
  -Hartree energ DENC   =    -27069.42589060
  -exchange      EXHF   =      4802.80291359
  -V(xc)+E(xc)   XCENC  =      1968.66194039
  PAW double counting   =    318989.26178680  -318111.66774199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.85659133
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10083836 eV

  energy without entropy =    -2090.10083836  energy(sigma->0) =    -2090.10083836
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1856: real time      0.1866
    SETDIJ:  cpu time      2.6846: real time      2.6966
    TRIAL :  cpu time    297.1480: real time    301.3723
    CORREC:  cpu time    334.8998: real time    336.5419
    CHARGE:  cpu time      0.1745: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    635.0936: real time    640.9859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2427005E-03  (-0.4783887E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159205 magnetization       3.7737246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.65497432
  -Hartree energ DENC   =    -27069.38762405
  -exchange      EXHF   =      4802.80202887
  -V(xc)+E(xc)   XCENC  =      1968.66148114
  PAW double counting   =    318988.36851319  -318110.77437514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89384984
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10108106 eV

  energy without entropy =    -2090.10108106  energy(sigma->0) =    -2090.10108106
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2030: real time      0.2041
    SETDIJ:  cpu time      2.6819: real time      2.6928
    TRIAL :  cpu time    346.3103: real time    347.9030
    CORREC:  cpu time    345.8313: real time    347.5009
    CHARGE:  cpu time      1.1795: real time      1.1851
    --------------------------------------------
      LOOP:  cpu time    696.2072: real time    699.4893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4783903E-04  (-0.8950499E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159193 magnetization       3.7737245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.65497432
  -Hartree energ DENC   =    -27069.40315014
  -exchange      EXHF   =      4802.80295883
  -V(xc)+E(xc)   XCENC  =      1968.66196310
  PAW double counting   =    318988.79721985  -318111.20329518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87957012
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10112889 eV

  energy without entropy =    -2090.10112889  energy(sigma->0) =    -2090.10112889
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      4.5126: real time      4.5341
    SETDIJ:  cpu time      3.0936: real time      3.1072
    TRIAL :  cpu time    288.2002: real time    289.6507
    CORREC:  cpu time    289.9678: real time    291.4289
    CHARGE:  cpu time      0.1743: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    586.0103: real time    588.9619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8948309E-05  (-0.2311311E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159039 magnetization       3.7737247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.65497432
  -Hartree energ DENC   =    -27069.40535298
  -exchange      EXHF   =      4802.80283901
  -V(xc)+E(xc)   XCENC  =      1968.66192960
  PAW double counting   =    318988.95907962  -318111.36520264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87717523
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10113784 eV

  energy without entropy =    -2090.10113784  energy(sigma->0) =    -2090.10113784
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2025: real time      0.2037
    SETDIJ:  cpu time      2.6730: real time      2.6839
    TRIAL :  cpu time    288.3292: real time    289.8563
    CORREC:  cpu time    289.7233: real time    291.2240
    CHARGE:  cpu time      0.1780: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time    581.1070: real time    584.1598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2312343E-05  (-0.6596743E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159022 magnetization       3.7737245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.65497432
  -Hartree energ DENC   =    -27069.40452321
  -exchange      EXHF   =      4802.80273279
  -V(xc)+E(xc)   XCENC  =      1968.66187879
  PAW double counting   =    318988.82611414  -318111.23218483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87790262
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10114016 eV

  energy without entropy =    -2090.10114016  energy(sigma->0) =    -2090.10114016
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2002: real time      0.2018
    SETDIJ:  cpu time      2.6866: real time      2.6984
    TRIAL :  cpu time    288.7142: real time    290.1464
    CORREC:  cpu time    290.8445: real time    292.3536
    EDDIAG:  cpu time    287.4092: real time    288.9571
    CHARGE:  cpu time      0.1801: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time    870.0466: real time    874.7807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6601849E-06  (-0.2125611E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159071 magnetization       3.7737247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.65497432
  -Hartree energ DENC   =    -27069.40357629
  -exchange      EXHF   =      4802.80271259
  -V(xc)+E(xc)   XCENC  =      1968.66185276
  PAW double counting   =    318988.68187502  -318111.08793734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87878524
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10114082 eV

  energy without entropy =    -2090.10114082  energy(sigma->0) =    -2090.10114082
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9349


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2438       2  -5.0954       3  -5.3190       4  -5.1159       5  -5.1440
       6  -5.1404       7  -5.1882       8  -5.1628       9  -5.1568      10  -5.1609
      11  -5.2949      12  -5.1098      13  -5.1634      14  -5.2346      15  -5.1366
      16  -5.1510      17 -70.6562      18 -70.7743      19 -70.7211      20 -70.7577
      21 -70.7355      22 -70.7336      23 -70.7189      24 -70.7596      25 -70.7102
      26 -71.0882      27 -70.7657      28 -70.7313      29 -70.7543      30 -70.7692
      31 -70.8278      32 -81.9797      33 -82.0591      34 -82.0766      35 -82.1276
      36 -81.9947      37 -81.9851      38 -82.0227      39 -82.0219      40 -82.2830
      41 -81.9877      42 -82.0346      43 -81.9710      44 -82.1371      45 -81.9730
      46 -82.0094      47 -81.9622      48 -81.9683      49 -82.2411      50 -81.9922
      51 -82.0078      52 -81.9783      53 -81.9881      54 -81.9796      55 -81.9734
      56 -82.0234      57 -81.9733      58 -82.3067      59 -82.0153      60 -82.0521
      61 -81.9602      62 -82.0586      63 -81.9630      64 -81.9359      65 -81.6688
      66 -81.6694      67 -81.6425      68 -81.6414      69 -81.6721      70 -81.6405
      71 -81.6171      72 -81.6636      73 -81.5920      74 -82.9193      75 -81.6330
      76 -81.6562      77 -81.6229      78 -81.7087      79 -81.6311      80 -63.5423
      81 -63.4127      82 -63.4276      83 -63.4073      84 -63.9783      85 -63.4053
      86 -63.4463      87 -63.3811      88 -63.4135      89 -63.4489      90 -63.4568
      91 -63.5073      92 -63.4387      93 -63.3915      94 -63.5516      95 -63.4517
      96 -64.3965      97 -64.3657      98 -64.2680      99 -64.2392     100 -64.2407
     101 -64.2793     102 -64.2420     103 -64.2289     104 -64.2709     105 -64.2123
     106 -65.0617     107 -64.2466     108 -64.2727     109 -64.2293     110 -64.3422
     111 -64.2282     112 -63.3190     113 -64.1000     114 -63.3160     115 -63.3401
     116 -63.3326     117 -63.3591     118 -63.3205     119 -63.3203     120 -63.3319
     121 -63.3271     122 -63.4935     123 -63.4543     124 -63.4071     125 -63.2972
     126 -63.4263     127 -63.3133     128 -64.3532     129 -64.2145     130 -64.1443
     131 -64.1577     132 -64.1382     133 -64.1655     134 -64.1403     135 -64.1089
     136 -64.1570     137 -64.0937     138 -64.9542     139 -64.1299     140 -64.1528
     141 -64.1035     142 -64.2702     143 -64.1151     144 -63.9393     145 -63.0841
     146 -63.1611     147 -63.0822     148 -63.1205     149 -63.1001     150 -63.1116
     151 -63.0759     152 -63.1270     153 -63.0575     154 -64.2479     155 -63.0994
     156 -63.1050     157 -63.0984     158 -63.1597     159 -63.1148     160 -64.1507
     161 -64.3218     162 -64.1895     163 -64.1852     164 -64.1274     165 -64.1499
     166 -64.1528     167 -64.1492     168 -64.2909     169 -64.1236     170 -64.2955
     171 -64.1396     172 -64.2604     173 -64.1266     174 -64.1734     175 -64.1032
     176 -63.1319     177 -63.0513     178 -66.8792     179 -63.0986     180 -63.0992
     181 -63.0700     182 -63.1685     183 -63.0897     184 -63.4039     185 -63.1399
     186 -63.1362     187 -63.0710     188 -63.0925     189 -63.1552     190 -63.0826
     191 -63.0989     192 -64.2646     193 -64.2146     194 -64.4387     195 -64.2697
     196 -64.2482     197 -64.1965     198 -64.2979     199 -64.2164     200 -64.2260
     201 -64.4898     202 -64.2187     203 -64.2225     204 -64.2123     205 -64.3040
     206 -64.2004     207 -64.2162     208 -42.8185



 E-fermi :  -1.5076     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8928029437

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6812      1.00000
      2     -23.8256      1.00000
      3     -23.7276      1.00000
      4     -23.7117      1.00000
      5     -23.7048      1.00000
      6     -23.6429      1.00000
      7     -23.5776      1.00000
      8     -23.5481      1.00000
      9     -23.5040      1.00000
     10     -23.4552      1.00000
     11     -23.3450      1.00000
     12     -23.3300      1.00000
     13     -23.2989      1.00000
     14     -23.2525      1.00000
     15     -23.2286      1.00000
     16     -23.2247      1.00000
     17     -23.1833      1.00000
     18     -23.1720      1.00000
     19     -23.0700      1.00000
     20     -23.0253      1.00000
     21     -23.0096      1.00000
     22     -22.9983      1.00000
     23     -22.9757      1.00000
     24     -22.9533      1.00000
     25     -22.9476      1.00000
     26     -22.9392      1.00000
     27     -22.9247      1.00000
     28     -22.9032      1.00000
     29     -22.8839      1.00000
     30     -22.6906      1.00000
     31     -22.5912      1.00000
     32     -22.5819      1.00000
     33     -22.5600      1.00000
     34     -22.4907      1.00000
     35     -22.4524      1.00000
     36     -22.3790      1.00000
     37     -22.3739      1.00000
     38     -22.3424      1.00000
     39     -22.3184      1.00000
     40     -22.2967      1.00000
     41     -22.2952      1.00000
     42     -22.2838      1.00000
     43     -22.2727      1.00000
     44     -22.2474      1.00000
     45     -22.2169      1.00000
     46     -22.1151      1.00000
     47     -22.0734      1.00000
     48     -21.9510      1.00000
     49     -21.8986      1.00000
     50     -21.8841      1.00000
     51     -21.8686      1.00000
     52     -21.8563      1.00000
     53     -21.8490      1.00000
     54     -21.8209      1.00000
     55     -21.8134      1.00000
     56     -21.8075      1.00000
     57     -21.7881      1.00000
     58     -21.7861      1.00000
     59     -21.7828      1.00000
     60     -21.7747      1.00000
     61     -21.7722      1.00000
     62     -21.7706      1.00000
     63     -21.7656      1.00000
     64     -21.7641      1.00000
     65     -21.7516      1.00000
     66     -21.7495      1.00000
     67     -21.7398      1.00000
     68     -21.6742      1.00000
     69     -21.6455      1.00000
     70     -21.6142      1.00000
     71     -21.4966      1.00000
     72     -21.4834      1.00000
     73     -21.4735      1.00000
     74     -21.4332      1.00000
     75     -21.4187      1.00000
     76     -21.3945      1.00000
     77     -21.3816      1.00000
     78     -21.3682      1.00000
     79     -21.3416      1.00000
     80     -21.3377      1.00000
     81     -21.3246      1.00000
     82     -21.3153      1.00000
     83     -21.3032      1.00000
     84     -21.2870      1.00000
     85     -21.2129      1.00000
     86     -21.1765      1.00000
     87     -21.1134      1.00000
     88     -21.1005      1.00000
     89     -21.0913      1.00000
     90     -21.0836      1.00000
     91     -21.0663      1.00000
     92     -21.0570      1.00000
     93     -21.0432      1.00000
     94     -21.0205      1.00000
     95     -21.0173      1.00000
     96     -21.0046      1.00000
     97     -21.0008      1.00000
     98     -20.9811      1.00000
     99     -20.9722      1.00000
    100     -20.9599      1.00000
    101     -20.9542      1.00000
    102     -20.9459      1.00000
    103     -20.9387      1.00000
    104     -20.9307      1.00000
    105     -20.9229      1.00000
    106     -20.9161      1.00000
    107     -20.9114      1.00000
    108     -20.8960      1.00000
    109     -20.8936      1.00000
    110     -20.8915      1.00000
    111     -20.8866      1.00000
    112     -20.8805      1.00000
    113     -20.8499      1.00000
    114     -20.8424      1.00000
    115     -20.7472      1.00000
    116     -20.7367      1.00000
    117     -20.7309      1.00000
    118     -20.7166      1.00000
    119     -20.6929      1.00000
    120     -20.6854      1.00000
    121     -20.6631      1.00000
    122     -20.5667      1.00000
    123     -20.5598      1.00000
    124     -20.5481      1.00000
    125     -20.5380      1.00000
    126     -20.5237      1.00000
    127     -20.5085      1.00000
    128     -20.4879      1.00000
    129     -13.6154      1.00000
    130     -13.5791      1.00000
    131     -13.5684      1.00000
    132     -13.5507      1.00000
    133     -13.5490      1.00000
    134     -13.5193      1.00000
    135     -13.5178      1.00000
    136     -13.5094      1.00000
    137     -13.4940      1.00000
    138     -13.4926      1.00000
    139     -13.4883      1.00000
    140     -13.4628      1.00000
    141     -13.4536      1.00000
    142     -13.4499      1.00000
    143     -13.4480      1.00000
    144     -13.4443      1.00000
    145     -13.4425      1.00000
    146     -13.4378      1.00000
    147     -13.4297      1.00000
    148     -13.4241      1.00000
    149     -13.4212      1.00000
    150     -13.4204      1.00000
    151     -13.4197      1.00000
    152     -13.4190      1.00000
    153     -13.4157      1.00000
    154     -13.4096      1.00000
    155     -13.4029      1.00000
    156     -13.3999      1.00000
    157     -13.3973      1.00000
    158     -13.3964      1.00000
    159     -13.3952      1.00000
    160     -13.3922      1.00000
    161     -13.3879      1.00000
    162     -13.3770      1.00000
    163     -13.3757      1.00000
    164     -13.3739      1.00000
    165     -13.3677      1.00000
    166     -13.3666      1.00000
    167     -13.3657      1.00000
    168     -13.3632      1.00000
    169     -13.3569      1.00000
    170     -13.3564      1.00000
    171     -13.3510      1.00000
    172     -13.3453      1.00000
    173     -13.3439      1.00000
    174     -13.3244      1.00000
    175     -13.3165      1.00000
    176     -13.3058      1.00000
    177     -11.7205      1.00000
    178     -11.4837      1.00000
    179     -11.4114      1.00000
    180     -11.3088      1.00000
    181     -11.1037      1.00000
    182     -11.0401      1.00000
    183     -10.9009      1.00000
    184     -10.8970      1.00000
    185     -10.7987      1.00000
    186     -10.7667      1.00000
    187     -10.7362      1.00000
    188     -10.6841      1.00000
    189     -10.6299      1.00000
    190     -10.6154      1.00000
    191     -10.5793      1.00000
    192     -10.4903      1.00000
    193     -10.3167      1.00000
    194     -10.1921      1.00000
    195     -10.1362      1.00000
    196     -10.1033      1.00000
    197     -10.0744      1.00000
    198     -10.0292      1.00000
    199     -10.0054      1.00000
    200      -9.9705      1.00000
    201      -9.8906      1.00000
    202      -9.8453      1.00000
    203      -9.8052      1.00000
    204      -9.7782      1.00000
    205      -9.7217      1.00000
    206      -9.5882      1.00000
    207      -9.4911      1.00000
    208      -9.3270      1.00000
    209      -9.2424      1.00000
    210      -9.1916      1.00000
    211      -9.0501      1.00000
    212      -8.9753      1.00000
    213      -8.9158      1.00000
    214      -8.8802      1.00000
    215      -8.8502      1.00000
    216      -8.8372      1.00000
    217      -8.8267      1.00000
    218      -8.7926      1.00000
    219      -8.7705      1.00000
    220      -8.7579      1.00000
    221      -8.6455      1.00000
    222      -8.5742      1.00000
    223      -8.5219      1.00000
    224      -8.4175      1.00000
    225      -8.3723      1.00000
    226      -8.2369      1.00000
    227      -8.2222      1.00000
    228      -8.1804      1.00000
    229      -8.1182      1.00000
    230      -8.0651      1.00000
    231      -8.0236      1.00000
    232      -7.9815      1.00000
    233      -7.9733      1.00000
    234      -7.9367      1.00000
    235      -7.9173      1.00000
    236      -7.9133      1.00000
    237      -7.9055      1.00000
    238      -7.8724      1.00000
    239      -7.8624      1.00000
    240      -7.8317      1.00000
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    242      -7.8111      1.00000
    243      -7.7945      1.00000
    244      -7.7625      1.00000
    245      -7.7397      1.00000
    246      -7.7176      1.00000
    247      -7.6898      1.00000
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    249      -7.6594      1.00000
    250      -7.6376      1.00000
    251      -7.5822      1.00000
    252      -7.5318      1.00000
    253      -7.5181      1.00000
    254      -7.5063      1.00000
    255      -7.4785      1.00000
    256      -7.4506      1.00000
    257      -7.4432      1.00000
    258      -7.3975      1.00000
    259      -7.3633      1.00000
    260      -7.3260      1.00000
    261      -7.3131      1.00000
    262      -7.2748      1.00000
    263      -6.9745      1.00000
    264      -6.8798      1.00000
    265      -6.8531      1.00000
    266      -6.8160      1.00000
    267      -6.7841      1.00000
    268      -6.7723      1.00000
    269      -6.7592      1.00000
    270      -6.7370      1.00000
    271      -6.7191      1.00000
    272      -6.7154      1.00000
    273      -6.7116      1.00000
    274      -6.6975      1.00000
    275      -6.6593      1.00000
    276      -6.6430      1.00000
    277      -6.6072      1.00000
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    280      -6.5485      1.00000
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    282      -6.5145      1.00000
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    287      -6.3853      1.00000
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    289      -6.3569      1.00000
    290      -6.3483      1.00000
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    293      -6.2738      1.00000
    294      -6.2541      1.00000
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    297      -6.2119      1.00000
    298      -6.2091      1.00000
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    300      -6.1543      1.00000
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    307      -6.0376      1.00000
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    522      -2.5759      1.00000
    523      -2.5635      1.00000
    524      -2.5421      1.00000
    525      -2.5390      1.00000
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    527      -2.5187      1.00000
    528      -2.5035      1.00000
    529      -2.4974      1.00000
    530      -2.4809      1.00000
    531      -2.4720      1.00000
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    536      -2.4079      1.00000
    537      -2.3925      1.00000
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    540      -2.3390      1.00000
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    552      -2.0308      1.00000
    553      -2.0121      1.00000
    554      -1.9778      1.00000
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    566       5.6193      1.00000
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    576       7.4324      0.00000
    577       7.4753      0.00000
    578       7.5069      0.00000
    579       7.8784      0.00000
    580       8.1289      0.00000
    581       8.2293      0.00000
    582       8.2864      0.00000
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    679      10.6966      0.00000
    680      10.7149      0.00000
 Fermi energy:        -1.5076392177

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7136      1.00000
      3     -23.7070      1.00000
      4     -23.6931      1.00000
      5     -23.6382      1.00000
      6     -23.5732      1.00000
      7     -23.5632      1.00000
      8     -23.5417      1.00000
      9     -23.4986      1.00000
     10     -23.3203      1.00000
     11     -23.3062      1.00000
     12     -23.2867      1.00000
     13     -23.2442      1.00000
     14     -23.2230      1.00000
     15     -23.2174      1.00000
     16     -23.1786      1.00000
     17     -23.1550      1.00000
     18     -23.0834      1.00000
     19     -23.0067      1.00000
     20     -22.9977      1.00000
     21     -22.9860      1.00000
     22     -22.9614      1.00000
     23     -22.9467      1.00000
     24     -22.9378      1.00000
     25     -22.9340      1.00000
     26     -22.9191      1.00000
     27     -22.8982      1.00000
     28     -22.8790      1.00000
     29     -22.7360      1.00000
     30     -22.5670      1.00000
     31     -22.5579      1.00000
     32     -22.5451      1.00000
     33     -22.4854      1.00000
     34     -22.4469      1.00000
     35     -22.3720      1.00000
     36     -22.3661      1.00000
     37     -22.3284      1.00000
     38     -22.3106      1.00000
     39     -22.2900      1.00000
     40     -22.2847      1.00000
     41     -22.2702      1.00000
     42     -22.2572      1.00000
     43     -22.2418      1.00000
     44     -22.2111      1.00000
     45     -22.0917      1.00000
     46     -22.0545      1.00000
     47     -21.9382      1.00000
     48     -21.8878      1.00000
     49     -21.8748      1.00000
     50     -21.8593      1.00000
     51     -21.8478      1.00000
     52     -21.8401      1.00000
     53     -21.8101      1.00000
     54     -21.8014      1.00000
     55     -21.7829      1.00000
     56     -21.7801      1.00000
     57     -21.7776      1.00000
     58     -21.7691      1.00000
     59     -21.7669      1.00000
     60     -21.7659      1.00000
     61     -21.7603      1.00000
     62     -21.7593      1.00000
     63     -21.7466      1.00000
     64     -21.7447      1.00000
     65     -21.7346      1.00000
     66     -21.6725      1.00000
     67     -21.6155      1.00000
     68     -21.4987      1.00000
     69     -21.4915      1.00000
     70     -21.4772      1.00000
     71     -21.4318      1.00000
     72     -21.4266      1.00000
     73     -21.4006      1.00000
     74     -21.3782      1.00000
     75     -21.3692      1.00000
     76     -21.3455      1.00000
     77     -21.3368      1.00000
     78     -21.3174      1.00000
     79     -21.3110      1.00000
     80     -21.2975      1.00000
     81     -21.2841      1.00000
     82     -21.2625      1.00000
     83     -21.2426      1.00000
     84     -21.2188      1.00000
     85     -21.1617      1.00000
     86     -21.1410      1.00000
     87     -21.0943      1.00000
     88     -21.0907      1.00000
     89     -21.0820      1.00000
     90     -21.0588      1.00000
     91     -21.0546      1.00000
     92     -21.0508      1.00000
     93     -21.0135      1.00000
     94     -21.0113      1.00000
     95     -20.9986      1.00000
     96     -20.9959      1.00000
     97     -20.9755      1.00000
     98     -20.9652      1.00000
     99     -20.9541      1.00000
    100     -20.9525      1.00000
    101     -20.9407      1.00000
    102     -20.9341      1.00000
    103     -20.9258      1.00000
    104     -20.9200      1.00000
    105     -20.9123      1.00000
    106     -20.9064      1.00000
    107     -20.8919      1.00000
    108     -20.8892      1.00000
    109     -20.8875      1.00000
    110     -20.8818      1.00000
    111     -20.8775      1.00000
    112     -20.8733      1.00000
    113     -20.8447      1.00000
    114     -20.8374      1.00000
    115     -20.7413      1.00000
    116     -20.7313      1.00000
    117     -20.7255      1.00000
    118     -20.7117      1.00000
    119     -20.6879      1.00000
    120     -20.6803      1.00000
    121     -20.6583      1.00000
    122     -20.5614      1.00000
    123     -20.5544      1.00000
    124     -20.5428      1.00000
    125     -20.5334      1.00000
    126     -20.5190      1.00000
    127     -20.5034      1.00000
    128     -20.4833      1.00000
    129     -13.6106      1.00000
    130     -13.5749      1.00000
    131     -13.5640      1.00000
    132     -13.5465      1.00000
    133     -13.5445      1.00000
    134     -13.5148      1.00000
    135     -13.5138      1.00000
    136     -13.5059      1.00000
    137     -13.4906      1.00000
    138     -13.4885      1.00000
    139     -13.4846      1.00000
    140     -13.4581      1.00000
    141     -13.4501      1.00000
    142     -13.4470      1.00000
    143     -13.4454      1.00000
    144     -13.4411      1.00000
    145     -13.4396      1.00000
    146     -13.4348      1.00000
    147     -13.4273      1.00000
    148     -13.4215      1.00000
    149     -13.4188      1.00000
    150     -13.4179      1.00000
    151     -13.4171      1.00000
    152     -13.4164      1.00000
    153     -13.4131      1.00000
    154     -13.4071      1.00000
    155     -13.4007      1.00000
    156     -13.3975      1.00000
    157     -13.3949      1.00000
    158     -13.3940      1.00000
    159     -13.3931      1.00000
    160     -13.3889      1.00000
    161     -13.3857      1.00000
    162     -13.3747      1.00000
    163     -13.3735      1.00000
    164     -13.3712      1.00000
    165     -13.3652      1.00000
    166     -13.3640      1.00000
    167     -13.3635      1.00000
    168     -13.3609      1.00000
    169     -13.3547      1.00000
    170     -13.3541      1.00000
    171     -13.3487      1.00000
    172     -13.3433      1.00000
    173     -13.3416      1.00000
    174     -13.3222      1.00000
    175     -13.3144      1.00000
    176     -13.3037      1.00000
    177     -11.6738      1.00000
    178     -11.4560      1.00000
    179     -11.3836      1.00000
    180     -11.2958      1.00000
    181     -11.0397      1.00000
    182     -10.9736      1.00000
    183     -10.8920      1.00000
    184     -10.8452      1.00000
    185     -10.7628      1.00000
    186     -10.7471      1.00000
    187     -10.6932      1.00000
    188     -10.6539      1.00000
    189     -10.6218      1.00000
    190     -10.5890      1.00000
    191     -10.5502      1.00000
    192     -10.4647      1.00000
    193     -10.2112      1.00000
    194     -10.1276      1.00000
    195     -10.1079      1.00000
    196     -10.0548      1.00000
    197     -10.0281      1.00000
    198      -9.9828      1.00000
    199      -9.9590      1.00000
    200      -9.8825      1.00000
    201      -9.8516      1.00000
    202      -9.8026      1.00000
    203      -9.7738      1.00000
    204      -9.7165      1.00000
    205      -9.2598      1.00000
    206      -9.1211      1.00000
    207      -8.9961      1.00000
    208      -8.9381      1.00000
    209      -8.9015      1.00000
    210      -8.8492      1.00000
    211      -8.8400      1.00000
    212      -8.8222      1.00000
    213      -8.8015      1.00000
    214      -8.7872      1.00000
    215      -8.7663      1.00000
    216      -8.6737      1.00000
    217      -8.5765      1.00000
    218      -8.4680      1.00000
    219      -8.4087      1.00000
    220      -8.3812      1.00000
    221      -8.2571      1.00000
    222      -8.1982      1.00000
    223      -8.1467      1.00000
    224      -8.0362      1.00000
    225      -8.0016      1.00000
    226      -7.9952      1.00000
    227      -7.9691      1.00000
    228      -7.9437      1.00000
    229      -7.9322      1.00000
    230      -7.9130      1.00000
    231      -7.9054      1.00000
    232      -7.8964      1.00000
    233      -7.8431      1.00000
    234      -7.8405      1.00000
    235      -7.8277      1.00000
    236      -7.8058      1.00000
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    238      -7.7584      1.00000
    239      -7.7513      1.00000
    240      -7.7188      1.00000
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    242      -7.6800      1.00000
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    245      -7.5892      1.00000
    246      -7.5402      1.00000
    247      -7.5242      1.00000
    248      -7.5177      1.00000
    249      -7.4763      1.00000
    250      -7.4598      1.00000
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    253      -7.3657      1.00000
    254      -7.3498      1.00000
    255      -7.3173      1.00000
    256      -7.3114      1.00000
    257      -7.2417      1.00000
    258      -6.9566      1.00000
    259      -6.8738      1.00000
    260      -6.8443      1.00000
    261      -6.8357      1.00000
    262      -6.7873      1.00000
    263      -6.7676      1.00000
    264      -6.7574      1.00000
    265      -6.7453      1.00000
    266      -6.7194      1.00000
    267      -6.7133      1.00000
    268      -6.6976      1.00000
    269      -6.6924      1.00000
    270      -6.6573      1.00000
    271      -6.6447      1.00000
    272      -6.6030      1.00000
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    276      -6.5427      1.00000
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    294      -6.1644      1.00000
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    300      -6.0534      1.00000
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    304      -5.9919      1.00000
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    423      -3.7172      1.00000
    424      -3.7026      1.00000
    425      -3.6749      1.00000
    426      -3.6526      1.00000
    427      -3.6430      1.00000
    428      -3.6301      1.00000
    429      -3.6059      1.00000
    430      -3.5983      1.00000
    431      -3.5908      1.00000
    432      -3.5845      1.00000
    433      -3.5737      1.00000
    434      -3.5648      1.00000
    435      -3.5179      1.00000
    436      -3.5130      1.00000
    437      -3.4980      1.00000
    438      -3.4932      1.00000
    439      -3.4902      1.00000
    440      -3.4816      1.00000
    441      -3.4691      1.00000
    442      -3.4648      1.00000
    443      -3.4554      1.00000
    444      -3.4437      1.00000
    445      -3.4306      1.00000
    446      -3.4151      1.00000
    447      -3.4104      1.00000
    448      -3.4062      1.00000
    449      -3.3969      1.00000
    450      -3.3863      1.00000
    451      -3.3696      1.00000
    452      -3.3291      1.00000
    453      -3.3198      1.00000
    454      -3.3102      1.00000
    455      -3.2990      1.00000
    456      -3.2955      1.00000
    457      -3.2804      1.00000
    458      -3.2628      1.00000
    459      -3.2469      1.00000
    460      -3.2459      1.00000
    461      -3.2397      1.00000
    462      -3.2236      1.00000
    463      -3.2134      1.00000
    464      -3.2030      1.00000
    465      -3.1984      1.00000
    466      -3.1900      1.00000
    467      -3.1666      1.00000
    468      -3.1533      1.00000
    469      -3.1463      1.00000
    470      -3.1293      1.00000
    471      -3.1110      1.00000
    472      -3.1033      1.00000
    473      -3.0880      1.00000
    474      -3.0713      1.00000
    475      -3.0683      1.00000
    476      -3.0543      1.00000
    477      -3.0317      1.00000
    478      -3.0296      1.00000
    479      -3.0250      1.00000
    480      -3.0121      1.00000
    481      -3.0110      1.00000
    482      -2.9985      1.00000
    483      -2.9958      1.00000
    484      -2.9748      1.00000
    485      -2.9653      1.00000
    486      -2.9367      1.00000
    487      -2.9342      1.00000
    488      -2.9181      1.00000
    489      -2.9102      1.00000
    490      -2.8961      1.00000
    491      -2.8671      1.00000
    492      -2.8585      1.00000
    493      -2.8538      1.00000
    494      -2.8403      1.00000
    495      -2.8291      1.00000
    496      -2.8228      1.00000
    497      -2.8197      1.00000
    498      -2.8043      1.00000
    499      -2.7958      1.00000
    500      -2.7772      1.00000
    501      -2.7671      1.00000
    502      -2.7485      1.00000
    503      -2.7357      1.00000
    504      -2.7283      1.00000
    505      -2.7192      1.00000
    506      -2.7107      1.00000
    507      -2.7021      1.00000
    508      -2.6868      1.00000
    509      -2.6786      1.00000
    510      -2.6635      1.00000
    511      -2.6579      1.00000
    512      -2.6499      1.00000
    513      -2.6397      1.00000
    514      -2.6066      1.00000
    515      -2.5885      1.00000
    516      -2.5660      1.00000
    517      -2.5610      1.00000
    518      -2.5566      1.00000
    519      -2.5413      1.00000
    520      -2.5341      1.00000
    521      -2.5178      1.00000
    522      -2.5034      1.00000
    523      -2.4983      1.00000
    524      -2.4840      1.00000
    525      -2.4732      1.00000
    526      -2.4670      1.00000
    527      -2.4583      1.00000
    528      -2.4400      1.00000
    529      -2.4201      1.00000
    530      -2.4041      1.00000
    531      -2.3926      1.00000
    532      -2.3872      1.00000
    533      -2.3857      1.00000
    534      -2.3371      1.00000
    535      -2.3259      1.00000
    536      -2.3117      1.00000
    537      -2.2834      1.00000
    538      -2.2792      1.00000
    539      -2.2590      1.00000
    540      -2.2101      1.00000
    541      -2.1982      1.00000
    542      -2.1521      1.00000
    543      -2.1468      1.00000
    544      -2.1050      1.00000
    545      -2.0861      1.00000
    546      -2.0289      1.00000
    547      -2.0103      1.00000
    548      -1.9758      1.00000
    549      -1.9449      1.00000
    550      -1.9268      1.00000
    551      -1.9189      1.00000
    552      -1.9129      1.00000
    553      -1.8938      1.00000
    554      -1.8836      1.00000
    555      -1.8720      1.00000
    556      -1.8488      1.00000
    557      -1.8212      1.00000
    558      -1.7942      1.00000
    559      -1.7754      1.00000
    560       0.5938      0.00000
    561       3.6564      0.00000
    562       3.8495      0.00000
    563       3.9720      0.00000
    564       4.4675      0.00000
    565       4.6343      0.00000
    566       5.8010      0.00000
    567       6.9662      0.00000
    568       7.0948      0.00000
    569       7.1223      0.00000
    570       7.1337      0.00000
    571       7.2077      0.00000
    572       7.2297      0.00000
    573       7.3082      0.00000
    574       7.3223      0.00000
    575       7.4290      0.00000
    576       7.4981      0.00000
    577       7.5243      0.00000
    578       7.5504      0.00000
    579       7.8948      0.00000
    580       8.2181      0.00000
    581       8.3074      0.00000
    582       8.3375      0.00000
    583       8.3619      0.00000
    584       8.3993      0.00000
    585       8.4120      0.00000
    586       8.4345      0.00000
    587       8.5073      0.00000
    588       8.5255      0.00000
    589       8.5563      0.00000
    590       8.6139      0.00000
    591       8.6520      0.00000
    592       8.7150      0.00000
    593       8.8149      0.00000
    594       8.8338      0.00000
    595       8.8487      0.00000
    596       8.9372      0.00000
    597       8.9709      0.00000
    598       9.0216      0.00000
    599       9.0791      0.00000
    600       9.0962      0.00000
    601       9.1496      0.00000
    602       9.1824      0.00000
    603       9.1981      0.00000
    604       9.2323      0.00000
    605       9.2435      0.00000
    606       9.2593      0.00000
    607       9.2744      0.00000
    608       9.2759      0.00000
    609       9.3114      0.00000
    610       9.3326      0.00000
    611       9.3499      0.00000
    612       9.3647      0.00000
    613       9.3711      0.00000
    614       9.3941      0.00000
    615       9.4117      0.00000
    616       9.4186      0.00000
    617       9.4552      0.00000
    618       9.4655      0.00000
    619       9.4709      0.00000
    620       9.5072      0.00000
    621       9.5289      0.00000
    622       9.5735      0.00000
    623       9.5830      0.00000
    624       9.6047      0.00000
    625       9.6571      0.00000
    626       9.6619      0.00000
    627       9.6749      0.00000
    628       9.7055      0.00000
    629       9.7215      0.00000
    630       9.7476      0.00000
    631       9.7660      0.00000
    632       9.7706      0.00000
    633       9.7906      0.00000
    634       9.8025      0.00000
    635       9.8071      0.00000
    636       9.8137      0.00000
    637       9.8171      0.00000
    638       9.8402      0.00000
    639       9.8487      0.00000
    640       9.8602      0.00000
    641       9.8956      0.00000
    642       9.9167      0.00000
    643       9.9537      0.00000
    644       9.9633      0.00000
    645       9.9881      0.00000
    646      10.0279      0.00000
    647      10.0594      0.00000
    648      10.0780      0.00000
    649      10.1041      0.00000
    650      10.1201      0.00000
    651      10.1536      0.00000
    652      10.1783      0.00000
    653      10.1990      0.00000
    654      10.2253      0.00000
    655      10.2338      0.00000
    656      10.2483      0.00000
    657      10.2901      0.00000
    658      10.2986      0.00000
    659      10.3177      0.00000
    660      10.3364      0.00000
    661      10.3419      0.00000
    662      10.3620      0.00000
    663      10.3716      0.00000
    664      10.3789      0.00000
    665      10.4093      0.00000
    666      10.4146      0.00000
    667      10.4750      0.00000
    668      10.5061      0.00000
    669      10.5232      0.00000
    670      10.5284      0.00000
    671      10.5501      0.00000
    672      10.5717      0.00000
    673      10.5743      0.00000
    674      10.5882      0.00000
    675      10.5947      0.00000
    676      10.6317      0.00000
    677      10.6601      0.00000
    678      10.6865      0.00000
    679      10.7053      0.00000
    680      10.7271      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
-14.274  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.291  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.295  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.401  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.415  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.418   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.027  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.538   0.048  -0.001  -0.026  -0.005  -0.015  -0.019   0.011
 -0.815  -0.081   0.137   0.837   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.538  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.048   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.009  -0.015  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.014   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.014   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.033   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.693
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.558   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.206
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.346   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.291
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.126 628.336   6.279 873.741



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.160   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    599.2773: real time    602.1338
    FORNL :  cpu time      2.4880: real time      2.4992
    STRESS:  cpu time      7.2275: real time      7.2595
    FORCOR:  cpu time      3.8183: real time      3.8365
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.33784-13354.65907-14537.31971   287.31322  -262.02365   847.80307
  Hartree  8687.35121  9735.30660  8646.74590   178.78909  -189.58401   689.12652
  E(xc)   -3262.51969 -3258.47699 -3261.69250    -0.92767     0.10860     0.37670
  Local   -9992.88481-12205.44346 -9917.04877  -460.34731   451.71088 -1536.58200
  n-local  -527.50236  -577.45187  -540.87987    13.04455    -2.19617    -4.54273
  augment   651.10552   657.08453   651.04579    -4.08147     0.32642    -0.33705
  Kinetic 19632.17171 19646.18076 19617.28309   -11.47738    12.23896     2.40338
  Fock    -3084.91436 -3081.99405 -3084.68764    -0.07087    -1.04505     0.52492
  -------------------------------------------------------------------------------------
  Total     -38.31024   -42.23316   -29.33332     2.24215     9.53598    -1.22718
  in kB     -20.25235   -22.32617   -15.50679     1.18529     5.04111    -0.64874
  external pressure =      -19.36 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 -.522E+01 0.231E+02   -.491E+01 0.547E+01 -.227E+02   0.319E+00 -.182E+00 -.302E+00
   0.173E+01 -.105E+02 0.241E+02   -.206E+01 0.101E+02 -.236E+02   0.244E+00 0.239E+00 -.369E+00
   0.264E+02 -.972E+01 0.315E+02   -.259E+02 0.855E+01 -.310E+02   -.362E+00 0.864E+00 -.409E+00
   0.469E+01 -.827E+01 0.285E+02   -.494E+01 0.792E+01 -.280E+02   0.185E+00 0.254E+00 -.351E+00
   0.405E+01 -.610E+01 0.278E+02   -.433E+01 0.585E+01 -.273E+02   0.207E+00 0.182E+00 -.386E+00
   0.710E+01 -.715E+01 0.232E+02   -.736E+01 0.686E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.123E+02 0.348E+02   0.128E+02 0.118E+02 -.342E+02   0.531E+00 0.337E+00 -.451E+00
   0.291E+01 -.131E+01 0.194E+02   -.328E+01 0.110E+01 -.191E+02   0.272E+00 0.154E+00 -.229E+00
   -.451E+01 0.136E+02 -.286E+02   0.467E+01 -.131E+02 0.280E+02   -.111E+00 -.416E+00 0.420E+00
   -.576E+01 0.497E+01 -.206E+02   0.600E+01 -.471E+01 0.203E+02   -.169E+00 -.189E+00 0.242E+00
   -.585E+00 -.135E+02 -.371E+02   0.104E+01 0.130E+02 0.362E+02   -.331E+00 0.385E+00 0.690E+00
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   -.224E+01 0.726E+02 0.940E+02   0.192E+01 -.864E+02 -.114E+03   0.259E+00 0.112E+02 0.158E+02
   0.172E+01 0.755E+02 0.872E+02   -.211E+01 -.895E+02 -.106E+03   0.312E+00 0.114E+02 0.153E+02
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   0.128E+02 -.169E+01 -.152E+03   -.171E+02 0.291E+01 0.176E+03   0.349E+01 -.998E+00 -.197E+02
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   -.127E+02 -.930E+01 0.147E+03   0.182E+02 0.974E+01 -.172E+03   -.446E+01 -.348E+00 0.202E+02
   -.257E+02 -.195E+02 0.154E+03   0.301E+02 0.210E+02 -.179E+03   -.358E+01 -.121E+01 0.204E+02
   -.119E+02 -.711E+01 0.143E+03   0.168E+02 0.798E+01 -.168E+03   -.402E+01 -.696E+00 0.202E+02
   -.143E+02 -.497E+01 0.149E+03   0.196E+02 0.548E+01 -.174E+03   -.430E+01 -.414E+00 0.202E+02
   -.144E+02 -.905E+01 0.147E+03   0.197E+02 0.968E+01 -.172E+03   -.425E+01 -.502E+00 0.202E+02
   -.102E+03 0.389E+02 -.763E+01   0.122E+03 -.453E+02 0.111E+02   -.161E+02 0.521E+01 -.280E+01
   -.107E+03 0.382E+02 -.796E+01   0.127E+03 -.447E+02 0.116E+02   -.162E+02 0.532E+01 -.295E+01
   -.835E+02 0.983E+02 0.305E+02   0.105E+03 -.102E+03 -.273E+02   -.171E+02 0.308E+01 -.267E+01
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   -.106E+03 0.448E+02 -.881E+01   0.126E+03 -.514E+02 0.121E+02   -.163E+02 0.535E+01 -.269E+01
   0.118E+03 -.426E+02 0.177E+02   -.139E+03 0.497E+02 -.210E+02   0.166E+02 -.573E+01 0.264E+01
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   0.106E+03 -.421E+02 0.477E+01   -.126E+03 0.484E+02 -.811E+01   0.162E+02 -.513E+01 0.270E+01
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 -----------------------------------------------------------------------------------------------
   -.102E+01 -.339E+01 0.428E+01   -.671E-12 -.131E-12 0.234E-12   0.150E+01 0.220E+01 -.372E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60443      2.75491      4.92372        -0.002764      0.002789     -0.004934
      1.61401     -1.00576     11.89447        -0.000448      0.000190      0.000802
      2.00389     10.04909      4.97935        -0.005548      0.004212     -0.000362
     -0.17636      6.50429     11.86883        -0.001760     -0.000302     -0.000033
     10.92140      2.64336      4.97688         0.000638     -0.001085      0.000402
      8.94748     -1.00230     11.84795        -0.001557      0.000044     -0.000066
      9.01182     10.07928      5.01595         0.003326      0.002612     -0.000805
      7.11833      6.52558     11.80352         0.000002     -0.002179      0.001809
     -0.09364      1.27360      1.87443         0.003622     -0.001503      0.001620
     -2.07716     -2.46074      8.83371         0.004339      0.000591     -0.000919
     -1.85920      8.62398      1.83661         0.002146      0.003666      0.002913
     -3.84780      5.08518      8.78813         0.002384      0.001244     -0.000235
      7.30240      1.24735      1.89255        -0.000292     -0.003034      0.000902
      5.32750     -2.48045      8.88547        -0.000471     -0.002145     -0.000249
      5.47640      8.72962      1.87948         0.000464     -0.000103      0.001322
      3.47540      5.08353      8.79506         0.000226      0.000290     -0.000146
      1.87468     -5.24875     12.33858         0.001657     -0.000608      0.000834
      2.03217      5.94828      5.46603        -0.000340      0.000364     -0.000849
      0.05386      2.30171     12.34081        -0.000177     -0.000147     -0.000458
     11.16737     -1.59402      5.45747        -0.001170      0.000283      0.002203
      9.18090     -5.23512     12.34212         0.001001     -0.001326      0.001167
      9.35995      5.93244      5.46005         0.000151     -0.000997     -0.000048
      7.37646      2.28569     12.34068        -0.001421     -0.001935      0.000079
     -0.29458      5.43601      1.40799        -0.000906      0.000464     -0.001908
     -2.27693      1.81450      8.30067         0.000140      0.001144      0.000313
     -2.11650     13.01675      1.35992        -0.001349      0.001173     -0.003714
     -4.09345      9.29826      8.31217         0.001040     -0.000407      0.000156
      7.02166      5.43742      1.42491        -0.000088     -0.001254      0.000188
      5.04458      1.78295      8.30054        -0.000038     -0.000548     -0.000464
      5.22320     12.95563      1.41672        -0.000522     -0.000566      0.000446
      3.23969      9.32059      8.29424         0.000771     -0.000717      0.000577
      3.83206      5.41009      1.16459        -0.000187     -0.000106      0.000933
      1.84778      1.77373      8.05124        -0.000033      0.000824     -0.000475
      2.02200     12.90053      1.17800         0.001861      0.001802     -0.001217
      0.03653      9.30517      8.02354        -0.000533      0.000610      0.001064
     11.15888      5.38624      1.17442        -0.000824     -0.001094     -0.000824
      9.18712      1.74369      8.06560         0.000695      0.001066      0.001198
      9.34070     12.91233      1.16805        -0.000901     -0.000407      0.000043
      7.36623      9.24536      8.07591        -0.003199     -0.000395     -0.000739
     -0.32109     -1.49530      5.75352         0.000596      0.002559     -0.001369
     -2.27212     -5.16989     12.56214         0.000945      0.000704      0.000095
     -2.09561      5.98072      5.70426         0.001001      0.000813     -0.001808
     -4.07817      2.33392     12.57994         0.001573     -0.000785     -0.003859
      7.13197     -1.53968      5.71794         0.002728     -0.000726      0.001711
      5.05763     -5.18151     12.58347         0.001159      0.000119      0.000305
      5.22964      5.98211      5.71642        -0.000979     -0.003976      0.001470
      3.24502      2.34344     12.58582        -0.000483     -0.002437     -0.001630
      3.78867      2.45136      1.03502         0.001982      0.000195      0.000430
      1.71148     -1.22694      8.04208        -0.000244      0.000717      0.001295
      1.96544      9.92899      1.07293        -0.001294     -0.000032     -0.001827
     -0.02165      6.30332      7.94968        -0.004624      0.000816      0.004569
     11.10660      2.40631      1.07948         0.001026      0.000188      0.000506
      9.16679     -1.23929      7.97875         0.002846     -0.001209      0.001301
      9.30563      9.92694      1.07655        -0.001095     -0.000212      0.000131
      7.31720      6.26816      7.95618         0.000050      0.005403      0.003711
     -0.23213      1.47429      5.80839        -0.000919      0.001641     -0.000581
     -2.21817     -2.19306     12.67080        -0.005973      0.003332      0.007189
     -2.05971      8.95636      5.81737        -0.000068      0.001846     -0.000374
     -4.01777      5.31238     12.67236        -0.001950     -0.002077     -0.001314
      7.08983      1.44078      5.81692         0.001416     -0.001950      0.001109
      5.09801     -2.20233     12.69122         0.003544      0.001536      0.003099
      5.30025      8.96249      5.81172         0.000467     -0.000594     -0.000526
      3.29002      5.32355     12.67558        -0.002063      0.000117      0.000147
      3.62132     -0.15428      2.65510        -0.002396     -0.001313     -0.003577
      1.63456     -3.85014      9.63609         0.000748     -0.003569      0.002088
      1.82798      7.31696      2.73526        -0.000903     -0.000162     -0.000626
     -0.14791      3.69897      9.61877         0.000773      0.002468     -0.000028
     10.95280     -0.20672      2.74368        -0.001120     -0.000130     -0.000481
      8.97527     -3.85465      9.63183        -0.000625     -0.001033      0.001753
      9.16255      7.31216      2.73914         0.005275     -0.002385     -0.000756
      7.18085      3.65672      9.62336        -0.000368     -0.000810      0.000787
     -0.09174      4.07161      4.13283        -0.005512      0.005592      0.000613
     -2.07268      0.42375     11.01379         0.000640      0.000132     -0.000651
     -2.06526     11.53296      4.09778         0.001463      0.003432     -0.000242
     -3.87130      7.92570     11.02058         0.000890      0.000885     -0.000315
      7.22332      4.05642      4.14884         0.000832     -0.002571      0.000325
      5.23810      0.41336     11.02391        -0.001140     -0.000372     -0.000148
      5.48184     11.56124      4.12185        -0.000125     -0.001756      0.000855
      3.45066      7.93524     11.01085         0.002578     -0.001431     -0.000883
     -1.82299     -1.98379      5.84258         0.000358      0.001252     -0.000691
     -3.79653     -5.61579     12.70935         0.001562      0.000171      0.001120
     -3.62197      5.54369      5.83451         0.000189      0.001326     -0.000790
     -5.60527      1.89320     12.71613        -0.000939     -0.001382     -0.002256
      5.61124     -2.03575      5.87111         0.001695      0.002828      0.002763
      3.53724     -5.64223     12.72542         0.001859     -0.001371      0.000005
      3.69847      5.55246      5.84990         0.001038      0.000302     -0.001119
      1.71811      1.90618     12.73561        -0.000428     -0.001323      0.001204
      5.35960      5.84992      1.03565        -0.000030      0.000107     -0.000036
      3.38117      2.18272      7.91308        -0.000065      0.000654     -0.001366
      3.54759     13.34150      1.06063        -0.002372     -0.001532     -0.000406
      1.57325      9.71419      7.88927        -0.000156     -0.000518      0.002663
     12.68673      5.82770      1.03039        -0.000395      0.001146     -0.000926
     10.70697      2.20047      7.90863         0.000945      0.002983      0.000147
     10.86585     13.36348      1.02121        -0.002242      0.000228     -0.002586
      8.89122      9.68918      7.93699        -0.000668     -0.000309      0.001318
      3.93203      1.38987      2.25414         0.000525      0.000202      0.000902
      1.81730     -2.25262      9.28244        -0.003405      0.000771      0.002679
      2.09296      8.88311      2.30988        -0.001043     -0.000037     -0.002327
      0.10210      5.27389      9.20238         0.000379      0.000815      0.000940
     11.22008      1.35929      2.31742         0.000190     -0.000562     -0.000158
      9.27423     -2.29162      9.21065         0.002645     -0.000903      0.002273
      9.42160      8.88116      2.31566        -0.001987     -0.000843     -0.000649
      7.45069      5.21888      9.18783         0.001148     -0.000238      0.000519
     -0.35418      2.50573      4.56214        -0.000560      0.000737     -0.001231
     -2.33913     -1.14341     11.43756         0.001868     -0.000288     -0.001213
     -2.23216     10.00376      4.55762         0.002205      0.003174     -0.000077
     -4.14278      6.36118     11.44301         0.000412     -0.000001     -0.002077
      6.96075      2.49001      4.58326         0.002091     -0.002578      0.000342
      4.97252     -1.15128     11.45812        -0.003014      0.000269      0.000420
      5.18867     10.00346      4.56530         0.001053     -0.001710     -0.001284
      3.17938      6.36988     11.43697        -0.002315      0.000155     -0.000351
      5.05413      2.38231      0.08958         0.002325     -0.000294      0.000777
      2.98080     -1.42410      7.08525         0.002501     -0.003153      0.005264
      3.22391      9.87479      0.10957        -0.001420      0.001265     -0.001444
      1.24037      6.22638      6.99080         0.002170      0.002242     -0.000667
     12.36985      2.32257      0.12155         0.001521     -0.000271      0.000096
     10.40999     -1.33073      7.00028         0.004170     -0.001241      0.002231
     10.57298      9.84654      0.12386        -0.000629     -0.001186      0.000209
      8.57186      6.20907      6.98746        -0.001046     -0.000736     -0.000950
     -1.48845      1.54974      6.77065        -0.001590      0.001600     -0.000041
     -3.47544     -2.12445     13.63638         0.001340     -0.000248     -0.003650
     -3.31309      9.03462      6.77509         0.000156      0.001224     -0.000640
     -5.28595      5.38447     13.62543        -0.001437     -0.002576     -0.003821
      5.81339      1.47267      6.76347         0.000482     -0.002388     -0.000152
      3.84049     -2.13723     13.65483        -0.002688     -0.001959      0.000755
      4.03098      9.05647      6.76157         0.002817      0.000004     -0.002271
      2.02688      5.40516     13.63348        -0.002453     -0.000765     -0.000407
      4.83620     -1.09224      2.12808         0.000524     -0.000154     -0.001737
      2.88557     -4.65649      8.96084        -0.001122      0.003107      0.000115
      3.05963      6.45412      2.11214        -0.000113     -0.000364      0.000824
      1.08808      2.84531      8.97868         0.000158      0.000699     -0.001153
     12.18332     -1.07876      2.12491        -0.001207     -0.000302      0.002174
     10.19690     -4.74346      9.02073         0.001567     -0.002633      0.002117
     10.39913      6.44599      2.12028        -0.001163      0.001030      0.001492
      8.41736      2.78160      9.02247        -0.001187     -0.000846      0.000910
     -1.32310      4.94335      4.74908         0.002459     -0.000912     -0.003186
     -3.30798      1.28495     11.63689         0.000283     -0.000150     -0.002456
      0.49815     -2.55040      4.82616        -0.001731      0.001323     -0.002097
     -5.10131      8.80823     11.62716        -0.000639      0.001089     -0.001612
      5.98921      4.92378      4.77071         0.000788     -0.002521      0.001325
      4.00906      1.28947     11.63923        -0.001567      0.001780     -0.000155
      4.28197     12.46135      4.75595         0.000458     -0.002826      0.001455
      2.22915      8.81371     11.63318         0.001915      0.002618     -0.000830
      3.64404     -0.16261      4.26875        -0.008302     -0.006777     -0.002790
      1.75223     -3.92306     11.22391         0.000923     -0.000455      0.001207
      1.91866      7.27565      4.33529        -0.000969     -0.002745      0.001615
     -0.05414      3.63459     11.21573        -0.000034      0.002267     -0.001006
     11.03233     -0.25983      4.34271        -0.001929     -0.000190      0.000441
      9.04237     -3.89781     11.22958        -0.002052     -0.000953      0.002352
      9.24380      7.26597      4.33844        -0.001562     -0.000678     -0.000084
      7.24726      3.62010     11.22261        -0.002734     -0.000979      0.000502
     -0.17158      4.10908      2.53418         0.000413     -0.000142     -0.002194
     -2.15286      0.47775      9.41596         0.000082      0.001251     -0.001257
     -1.96403     11.69793      2.53627         0.003886      0.005359      0.000780
     -3.95012      7.96393      9.42207         0.000042     -0.000989     -0.000260
      7.13345      4.10483      2.55035        -0.000899     -0.001556      0.000141
      5.15353      0.45037      9.42370        -0.000100      0.000281     -0.000714
      5.37733     11.61128      2.52648         0.001651     -0.000038      0.000354
      3.36101      7.98785      9.41205         0.001612     -0.000812      0.000636
      3.67088      3.90388      1.75370         0.000696     -0.000663     -0.000149
      1.66842      0.26931      8.65519         0.000086      0.001051      0.000301
      1.84387     11.39772      1.77218        -0.000260     -0.000329     -0.000430
     -0.15441      7.79550      8.59287        -0.001841      0.001401      0.001903
     11.00267      3.87943      1.76463         0.000312      0.001696      0.001134
      9.05839      0.23338      8.65723         0.003174     -0.000360      0.000334
      9.20868     11.40337      1.75986         0.000189      0.001015     -0.000560
      7.20278      7.73576      8.65336        -0.000723     -0.002281     -0.000593
     -0.13004     -0.01109      5.14003        -0.001205      0.002603     -0.001177
     -2.11410     -3.66151     11.97206         0.000425     -0.000786     -0.001795
     -1.92550      7.49788      5.12711        -0.001153      0.002493     -0.001942
     -3.90800      3.84063     11.99278        -0.001306     -0.000662     -0.003516
      7.21930     -0.03185      5.12571         0.003474     -0.000971      0.001179
      5.20573     -3.67171     11.99586        -0.000498     -0.001202     -0.001219
      5.40030      7.48964      5.13117         0.002121     -0.001820      0.001090
      3.40169      3.85010     11.99421        -0.001555      0.001223      0.000921
      1.31329      4.54061      4.72699         0.001537      0.002463      0.001792
     -0.66961      0.89205     11.61132         0.000770      0.001260     -0.000958
     -0.49878     11.95723      4.63276        -0.001466      0.003599      0.006153
     -2.46448      8.37974     11.62122        -0.000748     -0.001540     -0.001611
      8.63104      4.52384      4.73445         0.001665     -0.000891     -0.001006
      6.64697      0.87927     11.61006        -0.001091     -0.001490      0.000078
      6.89066     12.01365      4.71563         0.001391     -0.000217      0.001258
      4.86124      8.39433     11.59978        -0.000265     -0.003600     -0.000455
      2.21052     -0.61588      2.08211        -0.003871      0.003635     -0.005725
      0.23871     -4.33349      9.03804        -0.000227     -0.000456      0.000882
      0.42076      6.84747      2.14764         0.000012     -0.000224     -0.000375
     -1.55296      3.22424      9.03109         0.000767      0.000116      0.000650
      9.54646     -0.67289      2.15179        -0.000535     -0.000108      0.000467
      7.56701     -4.30476      9.02625         0.000542     -0.000303      0.000081
      7.75675      6.84332      2.15056        -0.001624     -0.001834     -0.001501
      5.78111      3.18873      9.01669         0.000544     -0.000030     -0.001014
      1.17272      1.77528      6.56941        -0.001012      0.001119     -0.000258
     -0.81875     -1.88266     13.44231        -0.000173     -0.000105      0.000340
     -0.65799      9.35950      6.53789        -0.000013     -0.000709      0.000647
     -2.62760      5.62673     13.45724        -0.001857     -0.000842     -0.000398
      8.47831      1.75728      6.59754         0.001418      0.000827      0.002794
      6.49970     -1.89537     13.45732        -0.003554     -0.001481     -0.000322
      6.69147      9.27238      6.59054         0.000842      0.000528      0.000957
      4.68521      5.63108     13.45239        -0.002175      0.000133      0.000106
      2.38760      2.12947      0.28026         0.002615      0.001035     -0.002036
      0.33430     -1.52432      7.23903         0.001205      0.002486     -0.001665
      0.56580      9.61383      0.30655        -0.000506     -0.000215     -0.002432
     -1.41495      5.96200      7.18220         0.001366      0.002208     -0.001678
      9.70951      2.10420      0.30488         0.001032      0.000231     -0.000791
      7.77408     -1.54879      7.20360         0.004350     -0.000974      0.001363
      7.90812      9.62604      0.30304        -0.000363     -0.001256      0.000135
      5.91400      5.95725      7.19391        -0.000387     -0.002711      0.001876
      3.92915     -1.41094      5.54272         0.001077      0.002640      0.004192
 -----------------------------------------------------------------------------------
    total drift:                               -0.005595     -0.020115      0.008977


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10114082 eV

  energy  without entropy=    -2090.10114082  energy(sigma->0) =    -2090.10114082

 d Force = 0.2907522E-04[ 0.212E-04, 0.370E-04]  d Energy = 0.2860531E-04 0.470E-06
 d Force = 0.4359964E-01[ 0.436E-01, 0.436E-01]  d Ewald  = 0.4360029E-01-0.652E-06


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


    POTLOK:  cpu time      7.9261: real time      7.9639


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.945E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4594
 eigenvalue spectrum of G is  4.0080  0.1852  0.1852


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


    WAVPRE:  cpu time      0.1957: real time      0.2444
    FEWALD:  cpu time      0.2577: real time      0.2588

 real space projection operators:
  total allocation   :      20741.81 KBytes
  max/ min on nodes  :       1240.84        469.18

    ORTHCH:  cpu time      3.9745: real time      3.9931
    POTLOK:  cpu time      7.7936: real time      7.8328
    EDDIAG:  cpu time    361.3387: real time    363.1000
    CHARGE:  cpu time      1.4086: real time      1.4152
 writing wavefunctions
     LOOP+:  cpu time   4977.5118: real time   5013.0843


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      4.9798: real time      5.0229
    SETDIJ:  cpu time      2.9470: real time      2.9616
    TRIAL :  cpu time    286.8973: real time    288.4190
    CORREC:  cpu time    322.2616: real time    323.9050
    CHARGE:  cpu time      1.2408: real time      1.2462
    --------------------------------------------
      LOOP:  cpu time    618.3387: real time    621.5680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2468112E-03  (-0.2193360E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158161 magnetization       3.7737202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.69968332
  -Hartree energ DENC   =    -27069.38359351
  -exchange      EXHF   =      4802.80211216
  -V(xc)+E(xc)   XCENC  =      1968.66159018
  PAW double counting   =    318988.40797420  -318110.81381087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.85320127
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10089334 eV

  energy without entropy =    -2090.10089334  energy(sigma->0) =    -2090.10089334
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2005: real time      0.2018
    SETDIJ:  cpu time      2.6811: real time      2.6918
    TRIAL :  cpu time    287.3511: real time    288.8772
    CORREC:  cpu time    288.5487: real time    289.9494
    CHARGE:  cpu time      0.1716: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time    579.0222: real time    581.9675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2193857E-03  (-0.4335345E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158912 magnetization       3.7737236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.69968332
  -Hartree energ DENC   =    -27069.34551642
  -exchange      EXHF   =      4802.80121224
  -V(xc)+E(xc)   XCENC  =      1968.66112093
  PAW double counting   =    318987.95934365  -318110.36504550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89026340
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10111273 eV

  energy without entropy =    -2090.10111273  energy(sigma->0) =    -2090.10111273
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2023: real time      0.2034
    SETDIJ:  cpu time      2.6750: real time      2.6856
    TRIAL :  cpu time    286.6580: real time    288.0386
    CORREC:  cpu time    288.8834: real time    290.3274
    CHARGE:  cpu time      0.1717: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time    578.5912: real time    581.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4335318E-04  (-0.8169193E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158926 magnetization       3.7737257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.69968332
  -Hartree energ DENC   =    -27069.36164612
  -exchange      EXHF   =      4802.80222804
  -V(xc)+E(xc)   XCENC  =      1968.66164053
  PAW double counting   =    318988.09220664  -318110.49808750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87553345
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10115608 eV

  energy without entropy =    -2090.10115608  energy(sigma->0) =    -2090.10115608
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2022: real time      0.2032
    SETDIJ:  cpu time      2.6860: real time      2.6961
    TRIAL :  cpu time    286.8850: real time    288.2294
    CORREC:  cpu time    288.8687: real time    290.3149
    CHARGE:  cpu time      0.1710: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time    578.8138: real time    581.6252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8167926E-05  (-0.1976796E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158793 magnetization       3.7737264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.69968332
  -Hartree energ DENC   =    -27069.36244051
  -exchange      EXHF   =      4802.80202967
  -V(xc)+E(xc)   XCENC  =      1968.66157073
  PAW double counting   =    318988.02172236  -318110.42768516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87439712
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10116425 eV

  energy without entropy =    -2090.10116425  energy(sigma->0) =    -2090.10116425
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2016: real time      0.2028
    SETDIJ:  cpu time      2.6786: real time      2.6893
    TRIAL :  cpu time    286.7321: real time    288.0984
    CORREC:  cpu time    298.6638: real time    300.2997
    CHARGE:  cpu time      0.1703: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time    588.4473: real time    591.4741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1977742E-05  (-0.5662019E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158785 magnetization       3.7737264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.69968332
  -Hartree energ DENC   =    -27069.36128678
  -exchange      EXHF   =      4802.80192005
  -V(xc)+E(xc)   XCENC  =      1968.66151863
  PAW double counting   =    318987.87729325  -318110.28321908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87542806
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10116623 eV

  energy without entropy =    -2090.10116623  energy(sigma->0) =    -2090.10116623
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2018: real time      0.2033
    SETDIJ:  cpu time      2.6765: real time      2.6912
    TRIAL :  cpu time    349.1262: real time    351.5465
    CORREC:  cpu time    334.8590: real time    337.1664
    EDDIAG:  cpu time    289.3576: real time    291.4379
    CHARGE:  cpu time      0.1759: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time    976.3982: real time    983.2307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5667689E-06  (-0.1879124E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158832 magnetization       3.7737268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.69968332
  -Hartree energ DENC   =    -27069.36102366
  -exchange      EXHF   =      4802.80195664
  -V(xc)+E(xc)   XCENC  =      1968.66151695
  PAW double counting   =    318987.83943240  -318110.24535119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.87570066
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10116680 eV

  energy without entropy =    -2090.10116680  energy(sigma->0) =    -2090.10116680
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9359


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2438       2  -5.0952       3  -5.3192       4  -5.1158       5  -5.1440
       6  -5.1407       7  -5.1881       8  -5.1627       9  -5.1568      10  -5.1606
      11  -5.2952      12  -5.1097      13  -5.1635      14  -5.2346      15  -5.1365
      16  -5.1509      17 -70.6563      18 -70.7739      19 -70.7212      20 -70.7575
      21 -70.7356      22 -70.7333      23 -70.7190      24 -70.7602      25 -70.7101
      26 -71.0883      27 -70.7655      28 -70.7309      29 -70.7542      30 -70.7693
      31 -70.8280      32 -81.9797      33 -82.0590      34 -82.0765      35 -82.1278
      36 -81.9954      37 -81.9850      38 -82.0226      39 -82.0219      40 -82.2828
      41 -81.9872      42 -82.0351      43 -81.9711      44 -82.1373      45 -81.9728
      46 -82.0091      47 -81.9622      48 -81.9683      49 -82.2411      50 -81.9922
      51 -82.0080      52 -81.9786      53 -81.9882      54 -81.9797      55 -81.9732
      56 -82.0233      57 -81.9732      58 -82.3067      59 -82.0153      60 -82.0521
      61 -81.9603      62 -82.0586      63 -81.9628      64 -81.9362      65 -81.6687
      66 -81.6697      67 -81.6425      68 -81.6413      69 -81.6724      70 -81.6404
      71 -81.6169      72 -81.6637      73 -81.5919      74 -82.9193      75 -81.6327
      76 -81.6561      77 -81.6230      78 -81.7088      79 -81.6309      80 -63.5420
      81 -63.4125      82 -63.4277      83 -63.4074      84 -63.9784      85 -63.4052
      86 -63.4461      87 -63.3811      88 -63.4133      89 -63.4488      90 -63.4569
      91 -63.5074      92 -63.4393      93 -63.3915      94 -63.5518      95 -63.4510
      96 -64.3966      97 -64.3653      98 -64.2681      99 -64.2395     100 -64.2409
     101 -64.2793     102 -64.2420     103 -64.2284     104 -64.2706     105 -64.2120
     106 -65.0618     107 -64.2462     108 -64.2726     109 -64.2294     110 -64.3424
     111 -64.2280     112 -63.3190     113 -64.1001     114 -63.3160     115 -63.3397
     116 -63.3327     117 -63.3591     118 -63.3205     119 -63.3199     120 -63.3318
     121 -63.3282     122 -63.4935     123 -63.4545     124 -63.4070     125 -63.2970
     126 -63.4262     127 -63.3133     128 -64.3534     129 -64.2146     130 -64.1445
     131 -64.1576     132 -64.1381     133 -64.1655     134 -64.1410     135 -64.1088
     136 -64.1578     137 -64.0938     138 -64.9541     139 -64.1296     140 -64.1526
     141 -64.1035     142 -64.2704     143 -64.1148     144 -63.9394     145 -63.0841
     146 -63.1611     147 -63.0822     148 -63.1203     149 -63.1002     150 -63.1114
     151 -63.0759     152 -63.1272     153 -63.0573     154 -64.2480     155 -63.0992
     156 -63.1048     157 -63.0984     158 -63.1597     159 -63.1148     160 -64.1508
     161 -64.3218     162 -64.1894     163 -64.1854     164 -64.1277     165 -64.1499
     166 -64.1528     167 -64.1497     168 -64.2908     169 -64.1229     170 -64.2956
     171 -64.1396     172 -64.2605     173 -64.1264     174 -64.1731     175 -64.1031
     176 -63.1317     177 -63.0513     178 -66.8792     179 -63.0987     180 -63.0990
     181 -63.0701     182 -63.1685     183 -63.0898     184 -63.4040     185 -63.1398
     186 -63.1365     187 -63.0710     188 -63.0926     189 -63.1554     190 -63.0821
     191 -63.0987     192 -64.2645     193 -64.2146     194 -64.4388     195 -64.2696
     196 -64.2481     197 -64.1972     198 -64.2983     199 -64.2161     200 -64.2259
     201 -64.4898     202 -64.2188     203 -64.2229     204 -64.2123     205 -64.3042
     206 -64.2004     207 -64.2157     208 -42.8185



 E-fermi :  -1.5082     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8920789898

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6813      1.00000
      2     -23.8255      1.00000
      3     -23.7277      1.00000
      4     -23.7117      1.00000
      5     -23.7048      1.00000
      6     -23.6430      1.00000
      7     -23.5777      1.00000
      8     -23.5480      1.00000
      9     -23.5041      1.00000
     10     -23.4552      1.00000
     11     -23.3449      1.00000
     12     -23.3300      1.00000
     13     -23.2988      1.00000
     14     -23.2525      1.00000
     15     -23.2286      1.00000
     16     -23.2246      1.00000
     17     -23.1833      1.00000
     18     -23.1721      1.00000
     19     -23.0702      1.00000
     20     -23.0254      1.00000
     21     -23.0095      1.00000
     22     -22.9982      1.00000
     23     -22.9757      1.00000
     24     -22.9533      1.00000
     25     -22.9477      1.00000
     26     -22.9393      1.00000
     27     -22.9246      1.00000
     28     -22.9033      1.00000
     29     -22.8839      1.00000
     30     -22.6906      1.00000
     31     -22.5911      1.00000
     32     -22.5819      1.00000
     33     -22.5600      1.00000
     34     -22.4907      1.00000
     35     -22.4524      1.00000
     36     -22.3790      1.00000
     37     -22.3739      1.00000
     38     -22.3423      1.00000
     39     -22.3183      1.00000
     40     -22.2967      1.00000
     41     -22.2952      1.00000
     42     -22.2838      1.00000
     43     -22.2727      1.00000
     44     -22.2475      1.00000
     45     -22.2170      1.00000
     46     -22.1152      1.00000
     47     -22.0735      1.00000
     48     -21.9510      1.00000
     49     -21.8987      1.00000
     50     -21.8841      1.00000
     51     -21.8688      1.00000
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    642       9.8984      0.00000
    643       9.9406      0.00000
    644       9.9480      0.00000
    645       9.9642      0.00000
    646       9.9894      0.00000
    647      10.0206      0.00000
    648      10.0516      0.00000
    649      10.0867      0.00000
    650      10.1029      0.00000
    651      10.1243      0.00000
    652      10.1586      0.00000
    653      10.1742      0.00000
    654      10.2011      0.00000
    655      10.2106      0.00000
    656      10.2251      0.00000
    657      10.2721      0.00000
    658      10.2827      0.00000
    659      10.3030      0.00000
    660      10.3070      0.00000
    661      10.3233      0.00000
    662      10.3378      0.00000
    663      10.3587      0.00000
    664      10.3628      0.00000
    665      10.3901      0.00000
    666      10.3988      0.00000
    667      10.4560      0.00000
    668      10.4730      0.00000
    669      10.4891      0.00000
    670      10.5067      0.00000
    671      10.5235      0.00000
    672      10.5373      0.00000
    673      10.5594      0.00000
    674      10.5735      0.00000
    675      10.5838      0.00000
    676      10.6127      0.00000
    677      10.6408      0.00000
    678      10.6714      0.00000
    679      10.6953      0.00000
    680      10.7141      0.00000
 Fermi energy:        -1.5082070629

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7136      1.00000
      3     -23.7070      1.00000
      4     -23.6931      1.00000
      5     -23.6382      1.00000
      6     -23.5733      1.00000
      7     -23.5633      1.00000
      8     -23.5416      1.00000
      9     -23.4987      1.00000
     10     -23.3203      1.00000
     11     -23.3062      1.00000
     12     -23.2866      1.00000
     13     -23.2442      1.00000
     14     -23.2231      1.00000
     15     -23.2173      1.00000
     16     -23.1786      1.00000
     17     -23.1550      1.00000
     18     -23.0836      1.00000
     19     -23.0067      1.00000
     20     -22.9976      1.00000
     21     -22.9859      1.00000
     22     -22.9614      1.00000
     23     -22.9467      1.00000
     24     -22.9379      1.00000
     25     -22.9340      1.00000
     26     -22.9190      1.00000
     27     -22.8984      1.00000
     28     -22.8790      1.00000
     29     -22.7361      1.00000
     30     -22.5670      1.00000
     31     -22.5579      1.00000
     32     -22.5451      1.00000
     33     -22.4854      1.00000
     34     -22.4469      1.00000
     35     -22.3722      1.00000
     36     -22.3662      1.00000
     37     -22.3282      1.00000
     38     -22.3105      1.00000
     39     -22.2900      1.00000
     40     -22.2847      1.00000
     41     -22.2702      1.00000
     42     -22.2572      1.00000
     43     -22.2419      1.00000
     44     -22.2112      1.00000
     45     -22.0918      1.00000
     46     -22.0545      1.00000
     47     -21.9382      1.00000
     48     -21.8879      1.00000
     49     -21.8748      1.00000
     50     -21.8594      1.00000
     51     -21.8479      1.00000
     52     -21.8402      1.00000
     53     -21.8102      1.00000
     54     -21.8014      1.00000
     55     -21.7829      1.00000
     56     -21.7803      1.00000
     57     -21.7775      1.00000
     58     -21.7692      1.00000
     59     -21.7666      1.00000
     60     -21.7658      1.00000
     61     -21.7601      1.00000
     62     -21.7594      1.00000
     63     -21.7465      1.00000
     64     -21.7446      1.00000
     65     -21.7348      1.00000
     66     -21.6724      1.00000
     67     -21.6156      1.00000
     68     -21.4987      1.00000
     69     -21.4914      1.00000
     70     -21.4771      1.00000
     71     -21.4318      1.00000
     72     -21.4266      1.00000
     73     -21.4007      1.00000
     74     -21.3781      1.00000
     75     -21.3692      1.00000
     76     -21.3455      1.00000
     77     -21.3369      1.00000
     78     -21.3174      1.00000
     79     -21.3110      1.00000
     80     -21.2975      1.00000
     81     -21.2841      1.00000
     82     -21.2625      1.00000
     83     -21.2427      1.00000
     84     -21.2188      1.00000
     85     -21.1617      1.00000
     86     -21.1408      1.00000
     87     -21.0943      1.00000
     88     -21.0908      1.00000
     89     -21.0820      1.00000
     90     -21.0587      1.00000
     91     -21.0545      1.00000
     92     -21.0507      1.00000
     93     -21.0134      1.00000
     94     -21.0114      1.00000
     95     -20.9986      1.00000
     96     -20.9959      1.00000
     97     -20.9755      1.00000
     98     -20.9652      1.00000
     99     -20.9542      1.00000
    100     -20.9526      1.00000
    101     -20.9407      1.00000
    102     -20.9340      1.00000
    103     -20.9258      1.00000
    104     -20.9200      1.00000
    105     -20.9122      1.00000
    106     -20.9063      1.00000
    107     -20.8919      1.00000
    108     -20.8892      1.00000
    109     -20.8875      1.00000
    110     -20.8816      1.00000
    111     -20.8775      1.00000
    112     -20.8733      1.00000
    113     -20.8446      1.00000
    114     -20.8374      1.00000
    115     -20.7413      1.00000
    116     -20.7314      1.00000
    117     -20.7255      1.00000
    118     -20.7118      1.00000
    119     -20.6877      1.00000
    120     -20.6802      1.00000
    121     -20.6583      1.00000
    122     -20.5615      1.00000
    123     -20.5543      1.00000
    124     -20.5428      1.00000
    125     -20.5336      1.00000
    126     -20.5186      1.00000
    127     -20.5034      1.00000
    128     -20.4833      1.00000
    129     -13.6108      1.00000
    130     -13.5752      1.00000
    131     -13.5642      1.00000
    132     -13.5468      1.00000
    133     -13.5447      1.00000
    134     -13.5148      1.00000
    135     -13.5138      1.00000
    136     -13.5062      1.00000
    137     -13.4906      1.00000
    138     -13.4884      1.00000
    139     -13.4846      1.00000
    140     -13.4581      1.00000
    141     -13.4500      1.00000
    142     -13.4470      1.00000
    143     -13.4453      1.00000
    144     -13.4410      1.00000
    145     -13.4394      1.00000
    146     -13.4348      1.00000
    147     -13.4271      1.00000
    148     -13.4215      1.00000
    149     -13.4190      1.00000
    150     -13.4179      1.00000
    151     -13.4170      1.00000
    152     -13.4164      1.00000
    153     -13.4129      1.00000
    154     -13.4071      1.00000
    155     -13.4006      1.00000
    156     -13.3975      1.00000
    157     -13.3949      1.00000
    158     -13.3940      1.00000
    159     -13.3933      1.00000
    160     -13.3888      1.00000
    161     -13.3856      1.00000
    162     -13.3745      1.00000
    163     -13.3735      1.00000
    164     -13.3712      1.00000
    165     -13.3649      1.00000
    166     -13.3640      1.00000
    167     -13.3634      1.00000
    168     -13.3609      1.00000
    169     -13.3545      1.00000
    170     -13.3540      1.00000
    171     -13.3487      1.00000
    172     -13.3435      1.00000
    173     -13.3416      1.00000
    174     -13.3222      1.00000
    175     -13.3143      1.00000
    176     -13.3035      1.00000
    177     -11.6738      1.00000
    178     -11.4559      1.00000
    179     -11.3836      1.00000
    180     -11.2958      1.00000
    181     -11.0397      1.00000
    182     -10.9737      1.00000
    183     -10.8920      1.00000
    184     -10.8452      1.00000
    185     -10.7628      1.00000
    186     -10.7471      1.00000
    187     -10.6931      1.00000
    188     -10.6538      1.00000
    189     -10.6218      1.00000
    190     -10.5890      1.00000
    191     -10.5501      1.00000
    192     -10.4647      1.00000
    193     -10.2113      1.00000
    194     -10.1276      1.00000
    195     -10.1079      1.00000
    196     -10.0547      1.00000
    197     -10.0281      1.00000
    198      -9.9828      1.00000
    199      -9.9591      1.00000
    200      -9.8825      1.00000
    201      -9.8516      1.00000
    202      -9.8027      1.00000
    203      -9.7739      1.00000
    204      -9.7165      1.00000
    205      -9.2598      1.00000
    206      -9.1211      1.00000
    207      -8.9961      1.00000
    208      -8.9382      1.00000
    209      -8.9016      1.00000
    210      -8.8492      1.00000
    211      -8.8401      1.00000
    212      -8.8221      1.00000
    213      -8.8015      1.00000
    214      -8.7873      1.00000
    215      -8.7663      1.00000
    216      -8.6737      1.00000
    217      -8.5765      1.00000
    218      -8.4680      1.00000
    219      -8.4087      1.00000
    220      -8.3812      1.00000
    221      -8.2571      1.00000
    222      -8.1982      1.00000
    223      -8.1467      1.00000
    224      -8.0362      1.00000
    225      -8.0017      1.00000
    226      -7.9952      1.00000
    227      -7.9691      1.00000
    228      -7.9437      1.00000
    229      -7.9322      1.00000
    230      -7.9130      1.00000
    231      -7.9054      1.00000
    232      -7.8964      1.00000
    233      -7.8431      1.00000
    234      -7.8406      1.00000
    235      -7.8277      1.00000
    236      -7.8059      1.00000
    237      -7.7812      1.00000
    238      -7.7584      1.00000
    239      -7.7514      1.00000
    240      -7.7188      1.00000
    241      -7.7138      1.00000
    242      -7.6800      1.00000
    243      -7.6593      1.00000
    244      -7.6438      1.00000
    245      -7.5892      1.00000
    246      -7.5402      1.00000
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    248      -7.5177      1.00000
    249      -7.4764      1.00000
    250      -7.4597      1.00000
    251      -7.4563      1.00000
    252      -7.4053      1.00000
    253      -7.3657      1.00000
    254      -7.3497      1.00000
    255      -7.3171      1.00000
    256      -7.3115      1.00000
    257      -7.2416      1.00000
    258      -6.9567      1.00000
    259      -6.8738      1.00000
    260      -6.8443      1.00000
    261      -6.8357      1.00000
    262      -6.7874      1.00000
    263      -6.7677      1.00000
    264      -6.7573      1.00000
    265      -6.7453      1.00000
    266      -6.7193      1.00000
    267      -6.7133      1.00000
    268      -6.6976      1.00000
    269      -6.6924      1.00000
    270      -6.6572      1.00000
    271      -6.6446      1.00000
    272      -6.6030      1.00000
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    275      -6.5488      1.00000
    276      -6.5427      1.00000
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    279      -6.4441      1.00000
    280      -6.4292      1.00000
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    293      -6.1972      1.00000
    294      -6.1643      1.00000
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    297      -6.1196      1.00000
    298      -6.0876      1.00000
    299      -6.0794      1.00000
    300      -6.0534      1.00000
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    304      -5.9919      1.00000
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    315      -5.5240      1.00000
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    542      -2.1522      1.00000
    543      -2.1468      1.00000
    544      -2.1050      1.00000
    545      -2.0861      1.00000
    546      -2.0289      1.00000
    547      -2.0103      1.00000
    548      -1.9758      1.00000
    549      -1.9449      1.00000
    550      -1.9268      1.00000
    551      -1.9191      1.00000
    552      -1.9128      1.00000
    553      -1.8937      1.00000
    554      -1.8835      1.00000
    555      -1.8720      1.00000
    556      -1.8488      1.00000
    557      -1.8212      1.00000
    558      -1.7941      1.00000
    559      -1.7754      1.00000
    560       0.5937      0.00000
    561       3.6563      0.00000
    562       3.8494      0.00000
    563       3.9719      0.00000
    564       4.4674      0.00000
    565       4.6343      0.00000
    566       5.8010      0.00000
    567       6.9661      0.00000
    568       7.0948      0.00000
    569       7.1223      0.00000
    570       7.1337      0.00000
    571       7.2077      0.00000
    572       7.2296      0.00000
    573       7.3082      0.00000
    574       7.3222      0.00000
    575       7.4290      0.00000
    576       7.4981      0.00000
    577       7.5244      0.00000
    578       7.5504      0.00000
    579       7.8948      0.00000
    580       8.2181      0.00000
    581       8.3074      0.00000
    582       8.3375      0.00000
    583       8.3618      0.00000
    584       8.3993      0.00000
    585       8.4120      0.00000
    586       8.4345      0.00000
    587       8.5073      0.00000
    588       8.5255      0.00000
    589       8.5563      0.00000
    590       8.6139      0.00000
    591       8.6520      0.00000
    592       8.7150      0.00000
    593       8.8149      0.00000
    594       8.8337      0.00000
    595       8.8488      0.00000
    596       8.9373      0.00000
    597       8.9709      0.00000
    598       9.0215      0.00000
    599       9.0791      0.00000
    600       9.0961      0.00000
    601       9.1496      0.00000
    602       9.1823      0.00000
    603       9.1982      0.00000
    604       9.2323      0.00000
    605       9.2435      0.00000
    606       9.2593      0.00000
    607       9.2744      0.00000
    608       9.2758      0.00000
    609       9.3114      0.00000
    610       9.3327      0.00000
    611       9.3499      0.00000
    612       9.3647      0.00000
    613       9.3711      0.00000
    614       9.3941      0.00000
    615       9.4117      0.00000
    616       9.4185      0.00000
    617       9.4552      0.00000
    618       9.4655      0.00000
    619       9.4710      0.00000
    620       9.5072      0.00000
    621       9.5288      0.00000
    622       9.5735      0.00000
    623       9.5829      0.00000
    624       9.6047      0.00000
    625       9.6572      0.00000
    626       9.6619      0.00000
    627       9.6749      0.00000
    628       9.7055      0.00000
    629       9.7214      0.00000
    630       9.7476      0.00000
    631       9.7660      0.00000
    632       9.7707      0.00000
    633       9.7906      0.00000
    634       9.8025      0.00000
    635       9.8071      0.00000
    636       9.8137      0.00000
    637       9.8172      0.00000
    638       9.8402      0.00000
    639       9.8487      0.00000
    640       9.8601      0.00000
    641       9.8956      0.00000
    642       9.9167      0.00000
    643       9.9537      0.00000
    644       9.9633      0.00000
    645       9.9881      0.00000
    646      10.0279      0.00000
    647      10.0594      0.00000
    648      10.0780      0.00000
    649      10.1041      0.00000
    650      10.1200      0.00000
    651      10.1537      0.00000
    652      10.1783      0.00000
    653      10.1989      0.00000
    654      10.2253      0.00000
    655      10.2338      0.00000
    656      10.2483      0.00000
    657      10.2900      0.00000
    658      10.2985      0.00000
    659      10.3177      0.00000
    660      10.3364      0.00000
    661      10.3419      0.00000
    662      10.3620      0.00000
    663      10.3715      0.00000
    664      10.3789      0.00000
    665      10.4093      0.00000
    666      10.4146      0.00000
    667      10.4749      0.00000
    668      10.5060      0.00000
    669      10.5231      0.00000
    670      10.5282      0.00000
    671      10.5498      0.00000
    672      10.5715      0.00000
    673      10.5738      0.00000
    674      10.5878      0.00000
    675      10.5943      0.00000
    676      10.6314      0.00000
    677      10.6592      0.00000
    678      10.6861      0.00000
    679      10.7050      0.00000
    680      10.7263      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
-14.274  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.291  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.295  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.401  -0.001  -0.011  -0.001   0.001
 -0.001 -13.320  -0.003  -0.001 -12.415  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.418   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.289  -0.004  -0.001 -13.319  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.000   0.001
 -0.001 -13.319  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.027  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.538   0.048  -0.001  -0.026  -0.005  -0.015  -0.019   0.011
 -0.815  -0.081   0.137   0.837   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.538  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.048   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.009  -0.015  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.015   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.015   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.033   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.665   1.024   0.000   1.689
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.028   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.693
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.254
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.558   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.206
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.286
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.346   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.292
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.291
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.299
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.873
--------------------------------------------------
tot        239.126 628.336   6.279 873.741



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.160   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    533.6263: real time    537.1468
    FORNL :  cpu time      0.8334: real time      0.8393
    STRESS:  cpu time      2.5259: real time      2.5424
    FORCOR:  cpu time      0.1970: real time      0.1978
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.35368-13354.74739-14537.26025   287.20216  -261.96052   847.74055
  Hartree  8687.32845  9735.26648  8646.76636   178.75763  -189.57295   689.08441
  E(xc)   -3262.51928 -3258.47638 -3261.69215    -0.92747     0.10841     0.37683
  Local   -9992.84403-12205.31962 -9917.12629  -460.21150   451.64298 -1536.47996
  n-local  -527.49953  -577.44820  -540.89071    13.04215    -2.18783    -4.55076
  augment   651.10535   657.08466   651.04578    -4.08100     0.32607    -0.33668
  Kinetic 19632.16846 19646.18284 19617.27514   -11.46956    12.23491     2.40357
  Fock    -3084.91419 -3081.99453 -3084.68456    -0.07087    -1.04521     0.52644
  -------------------------------------------------------------------------------------
  Total     -38.30806   -42.23178   -29.34629     2.24153     9.54587    -1.23560
  in kB     -20.25120   -22.32544   -15.51364     1.18497     5.04634    -0.65319
  external pressure =      -19.36 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
 -----------------------------------------------------------------------------------------------
   0.447E+01 -.520E+01 0.231E+02   -.490E+01 0.545E+01 -.227E+02   0.319E+00 -.183E+00 -.302E+00
   0.173E+01 -.105E+02 0.241E+02   -.206E+01 0.101E+02 -.236E+02   0.244E+00 0.239E+00 -.369E+00
   0.264E+02 -.971E+01 0.315E+02   -.259E+02 0.854E+01 -.310E+02   -.362E+00 0.864E+00 -.409E+00
   0.469E+01 -.827E+01 0.285E+02   -.494E+01 0.792E+01 -.280E+02   0.185E+00 0.254E+00 -.351E+00
   0.406E+01 -.610E+01 0.278E+02   -.434E+01 0.586E+01 -.273E+02   0.208E+00 0.182E+00 -.386E+00
   0.710E+01 -.714E+01 0.232E+02   -.736E+01 0.686E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.123E+02 0.348E+02   0.128E+02 0.118E+02 -.341E+02   0.531E+00 0.337E+00 -.451E+00
   0.291E+01 -.132E+01 0.194E+02   -.328E+01 0.111E+01 -.191E+02   0.272E+00 0.154E+00 -.229E+00
   -.450E+01 0.136E+02 -.286E+02   0.466E+01 -.131E+02 0.280E+02   -.111E+00 -.416E+00 0.420E+00
   -.576E+01 0.497E+01 -.206E+02   0.599E+01 -.472E+01 0.203E+02   -.170E+00 -.189E+00 0.242E+00
   -.581E+00 -.135E+02 -.371E+02   0.103E+01 0.130E+02 0.361E+02   -.331E+00 0.385E+00 0.690E+00
   -.381E+01 0.555E+01 -.250E+02   0.414E+01 -.528E+01 0.246E+02   -.248E+00 -.202E+00 0.331E+00
   -.331E+01 0.872E+01 -.262E+02   0.371E+01 -.834E+01 0.257E+02   -.299E+00 -.285E+00 0.404E+00
   -.621E+01 0.156E+01 -.335E+02   0.665E+01 -.159E+01 0.334E+02   -.327E+00 0.231E-01 0.977E-01
   -.312E+01 0.598E+01 -.275E+02   0.348E+01 -.573E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.477E+01 0.433E+01 -.275E+02   0.503E+01 -.405E+01 0.270E+02   -.198E+00 -.205E+00 0.330E+00
   -.140E+02 -.123E+01 -.484E+01   0.131E+02 0.109E+01 0.412E+01   0.949E+00 0.161E+00 0.749E+00
   -.107E+02 -.716E+01 -.699E+01   0.991E+01 0.649E+01 0.623E+01   0.794E+00 0.729E+00 0.793E+00
   -.118E+02 -.788E+01 -.528E+01   0.111E+02 0.714E+01 0.448E+01   0.758E+00 0.810E+00 0.830E+00
   -.113E+02 -.877E+01 -.369E+01   0.109E+02 0.813E+01 0.304E+01   0.427E+00 0.693E+00 0.662E+00
   -.114E+02 -.562E+01 -.741E+01   0.107E+02 0.506E+01 0.655E+01   0.773E+00 0.617E+00 0.890E+00
   -.126E+02 -.544E+01 -.534E+01   0.119E+02 0.483E+01 0.459E+01   0.802E+00 0.662E+00 0.777E+00
   -.113E+02 -.816E+01 -.631E+01   0.105E+02 0.753E+01 0.553E+01   0.789E+00 0.693E+00 0.818E+00
   0.120E+02 0.752E+01 0.590E+01   -.113E+02 -.692E+01 -.512E+01   -.790E+00 -.661E+00 -.812E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.438E+01 -.449E+01   -.788E+00 -.614E+00 -.771E+00
   0.157E+02 0.949E+01 0.561E+01   -.152E+02 -.780E+01 -.617E+01   -.554E+00 -.181E+01 0.598E+00
   0.117E+02 0.807E+01 0.659E+01   -.110E+02 -.749E+01 -.557E+01   -.758E+00 -.627E+00 -.106E+01
   0.111E+02 0.696E+01 0.395E+01   -.102E+02 -.623E+01 -.330E+01   -.898E+00 -.802E+00 -.671E+00
   0.101E+02 0.195E+01 0.234E+01   -.941E+01 -.135E+01 -.147E+01   -.723E+00 -.655E+00 -.910E+00
   0.125E+02 0.695E+01 0.688E+01   -.116E+02 -.620E+01 -.622E+01   -.948E+00 -.820E+00 -.689E+00
   0.129E+02 0.957E+01 0.288E+01   -.121E+02 -.909E+01 -.200E+01   -.916E+00 -.530E+00 -.916E+00
   -.187E+02 -.149E+02 -.173E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.134E+00 0.341E+00
   -.170E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.203E+02   -.223E+01 -.685E+00 0.736E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.128E+02   -.235E+01 0.109E+00 0.758E+00
   -.178E+02 -.639E+01 -.183E+02   0.202E+02 0.646E+01 0.182E+02   -.235E+01 -.698E-01 0.111E+00
   -.175E+02 -.110E+02 -.188E+02   0.196E+02 0.113E+02 0.181E+02   -.200E+01 -.210E+00 0.629E+00
   -.188E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.458E+00 0.355E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.287E+00 0.574E+00
   -.184E+02 -.986E+01 -.196E+02   0.206E+02 0.101E+02 0.192E+02   -.218E+01 -.239E+00 0.412E+00
   0.241E+02 0.131E+02 0.212E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.715E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.254E+00 -.661E+00
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   0.106E+03 -.433E+02 0.951E+01   -.126E+03 0.498E+02 -.130E+02   0.162E+02 -.531E+01 0.280E+01
   0.104E+03 -.384E+02 0.405E+01   -.123E+03 0.451E+02 -.787E+01   0.160E+02 -.544E+01 0.308E+01
   0.105E+03 -.413E+02 0.649E+01   -.125E+03 0.477E+02 -.101E+02   0.162E+02 -.524E+01 0.287E+01
   0.106E+03 -.439E+02 0.615E+01   -.125E+03 0.507E+02 -.100E+02   0.159E+02 -.546E+01 0.315E+01
   -.706E+02 -.541E+02 0.748E+02   0.848E+02 0.603E+02 -.886E+02   -.115E+02 -.499E+01 0.112E+02
   -.720E+02 -.495E+02 0.735E+02   0.857E+02 0.559E+02 -.870E+02   -.111E+02 -.519E+01 0.110E+02
   -.741E+02 -.451E+02 0.787E+02   0.884E+02 0.539E+02 -.922E+02   -.115E+02 -.715E+01 0.109E+02
   -.748E+02 -.482E+02 0.771E+02   0.885E+02 0.550E+02 -.905E+02   -.111E+02 -.556E+01 0.109E+02
   -.745E+02 -.532E+02 0.721E+02   0.880E+02 0.599E+02 -.851E+02   -.109E+02 -.546E+01 0.105E+02
   -.734E+02 -.485E+02 0.731E+02   0.871E+02 0.551E+02 -.867E+02   -.111E+02 -.533E+01 0.110E+02
   -.716E+02 -.450E+02 0.703E+02   0.855E+02 0.518E+02 -.832E+02   -.113E+02 -.546E+01 0.105E+02
   -.746E+02 -.469E+02 0.737E+02   0.882E+02 0.535E+02 -.873E+02   -.110E+02 -.536E+01 0.110E+02
   0.755E+02 0.483E+02 -.733E+02   -.896E+02 -.549E+02 0.870E+02   0.114E+02 0.533E+01 -.110E+02
   0.887E+02 0.469E+02 -.770E+02   -.103E+03 -.535E+02 0.903E+02   0.116E+02 0.540E+01 -.108E+02
   0.758E+02 0.474E+02 -.754E+02   -.898E+02 -.541E+02 0.889E+02   0.114E+02 0.546E+01 -.109E+02
   0.732E+02 0.497E+02 -.747E+02   -.869E+02 -.570E+02 0.885E+02   0.111E+02 0.590E+01 -.111E+02
   0.717E+02 0.480E+02 -.744E+02   -.856E+02 -.544E+02 0.878E+02   0.112E+02 0.520E+01 -.108E+02
   0.662E+02 0.441E+02 -.808E+02   -.807E+02 -.506E+02 0.952E+02   0.117E+02 0.529E+01 -.117E+02
   0.700E+02 0.463E+02 -.734E+02   -.838E+02 -.528E+02 0.866E+02   0.111E+02 0.522E+01 -.107E+02
   0.738E+02 0.499E+02 -.766E+02   -.876E+02 -.566E+02 0.903E+02   0.112E+02 0.547E+01 -.111E+02
   -.210E+02 -.160E+02 -.597E+01   0.219E+02 0.177E+02 0.678E+01   -.907E+00 -.178E+01 -.822E+00
 -----------------------------------------------------------------------------------------------
   -.103E+01 -.340E+01 0.429E+01   0.213E-12 0.348E-12 -.144E-11   0.153E+01 0.220E+01 -.375E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60438      2.75496      4.92363        -0.002796      0.002792     -0.004755
      1.61400     -1.00576     11.89449        -0.000520      0.000142      0.000943
      2.00379     10.04917      4.97934        -0.005408      0.004159     -0.000294
     -0.17640      6.50429     11.86883        -0.001780     -0.000283      0.000086
     10.92141      2.64334      4.97689         0.000486     -0.001099      0.000566
      8.94745     -1.00230     11.84795        -0.001596      0.000110     -0.000160
      9.01188     10.07933      5.01593         0.003213      0.002546     -0.000598
      7.11833      6.52554     11.80356        -0.000071     -0.002198      0.001774
     -0.09357      1.27357      1.87446         0.003492     -0.001474      0.001750
     -2.07708     -2.46073      8.83370         0.004117      0.000469     -0.000779
     -1.85916      8.62405      1.83667         0.002073      0.003773      0.002970
     -3.84776      5.08520      8.78813         0.002141      0.001182     -0.000167
      7.30240      1.24730      1.89257        -0.000387     -0.002946      0.001021
      5.32749     -2.48049      8.88546        -0.000527     -0.002035     -0.000103
      5.47641      8.72962      1.87951         0.000437     -0.000247      0.001433
      3.47541      5.08354      8.79506         0.000218      0.000310     -0.000135
      1.87471     -5.24876     12.33860         0.001503     -0.001066      0.000706
      2.03216      5.94830      5.46602         0.000027      0.000069      0.000305
      0.05386      2.30171     12.34081        -0.000201      0.000245     -0.000571
     11.16736     -1.59401      5.45750         0.001740     -0.000054     -0.001138
      9.18092     -5.23515     12.34214         0.000864     -0.002047      0.000824
      9.35995      5.93242      5.46005        -0.000366     -0.000727      0.000058
      7.37644      2.28565     12.34068        -0.001517     -0.001558      0.000070
     -0.29460      5.43602      1.40796        -0.000801      0.000287     -0.001385
     -2.27693      1.81453      8.30067         0.000110      0.001028      0.000542
     -2.11652     13.01677      1.35985        -0.001807      0.001111     -0.003551
     -4.09343      9.29826      8.31217        -0.001030     -0.001226      0.000424
      7.02166      5.43740      1.42492        -0.000507     -0.001393      0.000643
      5.04458      1.78294      8.30053        -0.000062     -0.000078     -0.000581
      5.22320     12.95561      1.41673        -0.000824     -0.000363      0.000312
      3.23970      9.32058      8.29425         0.000786     -0.001084      0.000120
      3.83205      5.41009      1.16460         0.000705     -0.001130     -0.002527
      1.84778      1.77375      8.05123        -0.000179      0.001072     -0.000561
      2.02200     12.90054      1.17799         0.000692      0.000658     -0.001870
      0.03652      9.30518      8.02356        -0.000682      0.000958      0.001240
     11.15887      5.38625      1.17442        -0.001149     -0.000822     -0.000512
      9.18714      1.74369      8.06564         0.000883      0.001288      0.001380
      9.34069     12.91233      1.16805        -0.002420      0.000023     -0.000243
      7.36614      9.24534      8.07588         0.007751      0.004981      0.007128
     -0.32108     -1.49525      5.75350        -0.000143      0.002538     -0.001652
     -2.27210     -5.16988     12.56214         0.000870      0.001070     -0.000699
     -2.09559      5.98074      5.70423         0.000482      0.001293     -0.002055
     -4.07818      2.33390     12.57988         0.001094     -0.000499     -0.003735
      7.13203     -1.53969      5.71797         0.002560     -0.000816      0.001892
      5.05765     -5.18151     12.58347         0.001204     -0.000017     -0.000157
      5.22964      5.98205      5.71644         0.002782     -0.000859      0.000686
      3.24500      2.34343     12.58582        -0.000581     -0.001468     -0.001232
      3.78871      2.45136      1.03503         0.002087     -0.000102      0.000255
      1.71148     -1.22693      8.04211        -0.000561      0.000160      0.001959
      1.96542      9.92899      1.07289        -0.000306     -0.000895     -0.000086
     -0.02169      6.30335      7.94973         0.002860      0.002997     -0.002741
     11.10662      2.40631      1.07948         0.001004      0.000102      0.000443
      9.16684     -1.23931      7.97878        -0.001136     -0.000065      0.002748
      9.30561      9.92694      1.07656        -0.001190      0.000043     -0.000097
      7.31720      6.26823      7.95623         0.000341     -0.006927     -0.002530
     -0.23215      1.47432      5.80839        -0.001094      0.002192     -0.000569
     -2.21825     -2.19301     12.67090         0.003263     -0.008228     -0.011869
     -2.05971      8.95640      5.81736        -0.000272      0.001853     -0.000421
     -4.01780      5.31234     12.67233        -0.001234     -0.001393     -0.002495
      7.08985      1.44074      5.81694         0.001720     -0.001259     -0.001107
      5.09802     -2.20232     12.69124         0.000069      0.000186      0.002143
      5.30028      8.96248      5.81170         0.000458     -0.001749     -0.000386
      3.28997      5.32354     12.67558        -0.002119      0.000926      0.000439
      3.62129     -0.15430      2.65503        -0.002984     -0.001199     -0.003402
      1.63456     -3.85017      9.63613        -0.001643      0.002461      0.001280
      1.82796      7.31696      2.73525        -0.000352      0.000061      0.000646
     -0.14789      3.69901      9.61877         0.000615      0.001687     -0.000271
     10.95277     -0.20672      2.74367        -0.000820     -0.000395      0.000414
      8.97527     -3.85467      9.63186        -0.000084     -0.000923      0.001631
      9.16262      7.31213      2.73913        -0.004992      0.000753      0.000823
      7.18084      3.65671      9.62337        -0.000545      0.000230      0.000489
     -0.09180      4.07167      4.13282         0.003645     -0.001758     -0.003433
     -2.07267      0.42375     11.01377         0.000925     -0.000090     -0.000765
     -2.06523     11.53302      4.09778         0.001078      0.003783      0.000094
     -3.87129      7.92572     11.02057        -0.000799      0.000216     -0.000469
      7.22333      4.05638      4.14885         0.001112     -0.002199      0.000580
      5.23807      0.41335     11.02391        -0.001654     -0.000104     -0.000454
      5.48184     11.56120      4.12187         0.000688     -0.001211      0.000711
      3.45070      7.93523     11.01085         0.000265     -0.001671     -0.000347
     -1.82298     -1.98376      5.84256         0.000469      0.001459     -0.000648
     -3.79651     -5.61578     12.70937         0.001306      0.000115      0.001331
     -3.62197      5.54371      5.83450         0.001101      0.001229     -0.000826
     -5.60528      1.89317     12.71609        -0.000641     -0.001432     -0.002168
      5.61127     -2.03569      5.87116         0.002379      0.003761      0.001372
      3.53727     -5.64225     12.72542         0.001345     -0.001489      0.000141
      3.69848      5.55247      5.84988        -0.000337     -0.000008     -0.001008
      1.71811      1.90615     12.73562        -0.001277     -0.000812     -0.000431
      5.35960      5.84993      1.03565        -0.000552     -0.000024      0.000198
      3.38117      2.18273      7.91305        -0.000082      0.000579     -0.001281
      3.54756     13.34148      1.06062        -0.000700     -0.000068     -0.001431
      1.57324      9.71418      7.88932        -0.000249     -0.000490      0.002724
     12.68672      5.82772      1.03037        -0.000673      0.001197     -0.000974
     10.70699      2.20052      7.90863         0.000630      0.002896      0.000484
     10.86580     13.36349      1.02117         0.001454      0.000727     -0.003660
      8.89124      9.68917      7.93702        -0.003866     -0.001229      0.001489
      3.93204      1.38987      2.25415         0.000394     -0.000309      0.001072
      1.81724     -2.25261      9.28249        -0.003667      0.000619      0.002596
      2.09295      8.88311      2.30984        -0.001202     -0.000516     -0.001867
      0.10212      5.27392      9.20238         0.000159      0.000777      0.001287
     11.22008      1.35928      2.31741         0.000096     -0.000065     -0.000215
      9.27428     -2.29163      9.21070         0.002432     -0.001211      0.002332
      9.42156      8.88115      2.31565        -0.000537     -0.000964      0.002248
      7.45072      5.21889      9.18785         0.000989     -0.000462      0.000846
     -0.35419      2.50575      4.56212        -0.000647      0.001560     -0.001203
     -2.33910     -1.14341     11.43754         0.001027      0.000191      0.001386
     -2.23212     10.00381      4.55763         0.002137      0.003180     -0.000046
     -4.14277      6.36118     11.44297         0.000291      0.000289      0.000172
      6.96078      2.48996      4.58327         0.002103     -0.002573      0.000417
      4.97247     -1.15127     11.45813        -0.002917     -0.000033      0.000833
      5.18869     10.00342      4.56528         0.001167     -0.001593     -0.001463
      3.17934      6.36988     11.43696        -0.002361     -0.000004      0.000003
      5.05418      2.38230      0.08959         0.002280     -0.000397      0.001073
      2.98085     -1.42415      7.08535         0.002512     -0.003050      0.005347
      3.22389      9.87481      0.10954        -0.001365      0.001199     -0.001444
      1.24039      6.22643      6.99080         0.000083      0.002475      0.001150
     12.36987      2.32257      0.12156         0.000931     -0.000151      0.000832
     10.41007     -1.33076      7.00032         0.003604     -0.001170      0.002869
     10.57297      9.84652      0.12387        -0.000777     -0.001234      0.000466
      8.57184      6.20905      6.98744        -0.001518     -0.000848      0.001855
     -1.48847      1.54977      6.77064        -0.001496      0.001643     -0.000238
     -3.47542     -2.12445     13.63632        -0.003398      0.000381      0.000560
     -3.31309      9.03465      6.77508         0.000272      0.001256     -0.000701
     -5.28598      5.38442     13.62537        -0.002173     -0.002500     -0.003187
      5.81340      1.47262      6.76347         0.000470     -0.002499     -0.000112
      3.84045     -2.13727     13.65484        -0.001309     -0.002154     -0.000358
      4.03101      9.05647      6.76155         0.002177      0.000262     -0.001259
      2.02683      5.40515     13.63348        -0.002551     -0.000661     -0.000246
      4.83621     -1.09224      2.12805        -0.000406      0.000522     -0.001119
      2.88556     -4.65643      8.96084        -0.000298      0.002318     -0.000391
      3.05962      6.45412      2.11216        -0.000350     -0.000339      0.000968
      1.08808      2.84533      8.97866         0.000013      0.000957     -0.000966
     12.18330     -1.07878      2.12494        -0.000969     -0.000524      0.002067
     10.19692     -4.74351      9.02078         0.000151     -0.002006      0.002856
     10.39912      6.44600      2.12030         0.001156     -0.000765      0.000044
      8.41734      2.78158      9.02249        -0.000714     -0.001214      0.001100
     -1.32308      4.94335      4.74903        -0.000935      0.003630     -0.000701
     -3.30797      1.28495     11.63684         0.000089     -0.000185     -0.002308
      0.49812     -2.55038      4.82613        -0.001693      0.001474     -0.002091
     -5.10132      8.80824     11.62713        -0.000249      0.000673     -0.001649
      5.98923      4.92373      4.77074         0.000821     -0.002760      0.001391
      4.00904      1.28949     11.63922        -0.001043      0.001271     -0.000531
      4.28197     12.46130      4.75598         0.000310     -0.002870      0.001608
      2.22919      8.81376     11.63316         0.002516      0.002038     -0.001052
      3.64389     -0.16273      4.26870        -0.008169     -0.006621     -0.003007
      1.75225     -3.92307     11.22393         0.000917     -0.000730      0.001657
      1.91864      7.27562      4.33531        -0.001218      0.002375     -0.001979
     -0.05413      3.63463     11.21572         0.000219     -0.000288      0.001281
     11.03230     -0.25983      4.34272        -0.002073     -0.000201      0.000394
      9.04234     -3.89782     11.22963        -0.002111     -0.001083      0.002287
      9.24377      7.26595      4.33844        -0.001293     -0.000713     -0.000273
      7.24721      3.62008     11.22262        -0.002749     -0.001205      0.000934
     -0.17157      4.10908      2.53414         0.000323      0.000323     -0.002000
     -2.15285      0.47775      9.41595        -0.000052      0.001451     -0.001422
     -1.96395     11.69803      2.53628         0.003781      0.005268      0.000688
     -3.95012      7.96391      9.42207         0.000187     -0.000821     -0.000571
      7.13343      4.10480      2.55035        -0.000926     -0.001710      0.000330
      5.15353      0.45038      9.42368        -0.001511     -0.001017      0.001117
      5.37736     11.61129      2.52648         0.001424     -0.000195      0.000996
      3.36104      7.98783      9.41207         0.001645     -0.000627     -0.000309
      3.67089      3.90387      1.75370         0.000623     -0.000135      0.000185
      1.66842      0.26933      8.65519         0.000045      0.001092      0.000326
      1.84387     11.39772      1.77217        -0.000445     -0.000536     -0.000400
     -0.15445      7.79553      8.59291        -0.002095      0.001345      0.002171
     11.00268      3.87945      1.76465         0.000291      0.001272      0.000984
      9.05844      0.23337      8.65723         0.003211     -0.000499      0.000592
      9.20867     11.40338      1.75985         0.000164      0.000002     -0.000345
      7.20277      7.73573      8.65335        -0.001242      0.000693      0.000631
     -0.13007     -0.01104      5.14001        -0.001272      0.002268     -0.001161
     -2.11409     -3.66152     11.97202        -0.000052      0.002037     -0.000161
     -1.92552      7.49792      5.12707        -0.001125      0.001910     -0.001813
     -3.90802      3.84062     11.99271        -0.001395     -0.001002     -0.003351
      7.21937     -0.03187      5.12574         0.003514     -0.001355      0.001141
      5.20573     -3.67172     11.99585        -0.000543      0.000307     -0.000670
      5.40034      7.48961      5.13120         0.002071     -0.001816      0.001304
      3.40166      3.85012     11.99423        -0.002250     -0.002669     -0.000628
      1.31329      4.54064      4.72701        -0.001412      0.001046     -0.001124
     -0.66960      0.89207     11.61130         0.000515      0.001353     -0.000850
     -0.49881     11.95730      4.63287        -0.001056      0.003845      0.006334
     -2.46449      8.37972     11.62119         0.000930      0.001354      0.000672
      8.63107      4.52383      4.73443         0.000041     -0.002244     -0.000118
      6.64695      0.87924     11.61006        -0.001142     -0.001625      0.000243
      6.89068     12.01364      4.71565         0.000593     -0.000560      0.001147
      4.86124      8.39426     11.59978         0.003270     -0.001263      0.002136
      2.21045     -0.61581      2.08199        -0.003023      0.003756     -0.005407
      0.23871     -4.33350      9.03806        -0.000086     -0.000531      0.001160
      0.42076      6.84746      2.14763        -0.000516     -0.000566     -0.000741
     -1.55295      3.22425      9.03110         0.000884      0.000553      0.000819
      9.54645     -0.67289      2.15179        -0.001129     -0.000267      0.000362
      7.56702     -4.30477      9.02625         0.000838     -0.000172      0.000297
      7.75673      6.84329      2.15054         0.000868     -0.000839     -0.000400
      5.78112      3.18872      9.01667         0.000158     -0.000254     -0.001039
      1.17270      1.77530      6.56940        -0.001054      0.001124     -0.000035
     -0.81876     -1.88266     13.44232        -0.000545      0.000038      0.001056
     -0.65799      9.35949      6.53790         0.000242     -0.000549      0.001046
     -2.62763      5.62670     13.45723        -0.001958     -0.000942     -0.000189
      8.47833      1.75729      6.59759         0.000757     -0.000956      0.002210
      6.49965     -1.89540     13.45733        -0.001069      0.000657      0.002136
      6.69148      9.27239      6.59056        -0.000320      0.000485     -0.000574
      4.68517      5.63108     13.45240        -0.002379      0.000159      0.000398
      2.38765      2.12949      0.28023         0.002725      0.000970     -0.001321
      0.33431     -1.52428      7.23900         0.001707      0.002577     -0.001136
      0.56579      9.61383      0.30651        -0.001821      0.001107     -0.002311
     -1.41493      5.96204      7.18217         0.000924      0.001989     -0.001894
      9.70953      2.10421      0.30487         0.001477      0.000438      0.000048
      7.77416     -1.54881      7.20362         0.004096     -0.001164      0.001340
      7.90811      9.62601      0.30304        -0.000490     -0.001129      0.000098
      5.91399      5.95720      7.19395        -0.000059     -0.002361      0.002166
      3.92917     -1.41089      5.54280         0.001013      0.002685      0.004376
 -----------------------------------------------------------------------------------
    total drift:                                0.007868     -0.021273     -0.011874


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10116680 eV

  energy  without entropy=    -2090.10116680  energy(sigma->0) =    -2090.10116680

 d Force = 0.2636421E-04[ 0.200E-04, 0.328E-04]  d Energy = 0.2597992E-04 0.384E-06
 d Force = 0.4470901E-01[ 0.447E-01, 0.447E-01]  d Ewald  = 0.4470901E-01 0.277E-09


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


    POTLOK:  cpu time      2.8887: real time      2.9045


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.992E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4251
 eigenvalue spectrum of G is  6.9514  0.1620  0.1620


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


    WAVPRE:  cpu time      0.0200: real time      0.0300
    FEWALD:  cpu time      0.0124: real time      0.0125

 real space projection operators:
  total allocation   :      20741.42 KBytes
  max/ min on nodes  :       1240.91        469.08

    ORTHCH:  cpu time      0.5956: real time      0.6003
    POTLOK:  cpu time      2.8669: real time      2.8829
    EDDIAG:  cpu time    289.6927: real time    291.7188
    CHARGE:  cpu time      0.1776: real time      0.1789
 writing wavefunctions
     LOOP+:  cpu time   4767.2868: real time   4800.3187


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      5.2569: real time      5.2826
    SETDIJ:  cpu time      3.0007: real time      3.0158
    TRIAL :  cpu time    389.5379: real time    391.4076
    CORREC:  cpu time    338.1394: real time    339.7493
    CHARGE:  cpu time      0.1751: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time    736.1235: real time    739.6448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7629634E-03  (-0.6499584E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9157715 magnetization       3.7737220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.79007742
  -Hartree energ DENC   =    -27069.32397793
  -exchange      EXHF   =      4802.80091729
  -V(xc)+E(xc)   XCENC  =      1968.66104392
  PAW double counting   =    318987.41704816  -318109.82253638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.82054000
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10040327 eV

  energy without entropy =    -2090.10040327  energy(sigma->0) =    -2090.10040327
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1852: real time      0.1860
    SETDIJ:  cpu time      2.6826: real time      2.6934
    TRIAL :  cpu time    288.6992: real time    290.0480
    CORREC:  cpu time    402.6498: real time    405.8753
    CHARGE:  cpu time      1.7549: real time      1.7632
    --------------------------------------------
      LOOP:  cpu time    695.9837: real time    700.5812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6500824E-03  (-0.1277771E-03)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9159002 magnetization       3.7737258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.79007742
  -Hartree energ DENC   =    -27069.24499907
  -exchange      EXHF   =      4802.79953241
  -V(xc)+E(xc)   XCENC  =      1968.66027157
  PAW double counting   =    318987.04262087  -318109.44801420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.89810660
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10105335 eV

  energy without entropy =    -2090.10105335  energy(sigma->0) =    -2090.10105335
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2511: real time      0.2524
    SETDIJ:  cpu time      2.6865: real time      2.6968
    TRIAL :  cpu time    300.0356: real time    301.4272
    CORREC:  cpu time    288.4305: real time    290.7849
    CHARGE:  cpu time      0.1723: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    591.6252: real time    595.3878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277771E-03  (-0.2337169E-04)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158944 magnetization       3.7737290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.79007742
  -Hartree energ DENC   =    -27069.27809226
  -exchange      EXHF   =      4802.80131471
  -V(xc)+E(xc)   XCENC  =      1968.66120786
  PAW double counting   =    318986.92545551  -318109.33118216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.86752646
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10118112 eV

  energy without entropy =    -2090.10118112  energy(sigma->0) =    -2090.10118112
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2019: real time      0.2035
    SETDIJ:  cpu time      2.6675: real time      2.6816
    TRIAL :  cpu time    366.2172: real time    380.7229
    CORREC:  cpu time    368.9466: real time    384.1569
    CHARGE:  cpu time      1.2431: real time      1.2491
    --------------------------------------------
      LOOP:  cpu time    739.2883: real time    769.0282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2337070E-04  (-0.5625550E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158657 magnetization       3.7737305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.79007742
  -Hartree energ DENC   =    -27069.28155370
  -exchange      EXHF   =      4802.80094376
  -V(xc)+E(xc)   XCENC  =      1968.66108267
  PAW double counting   =    318986.65992481  -318109.06577823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.86346548
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10120450 eV

  energy without entropy =    -2090.10120450  energy(sigma->0) =    -2090.10120450
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2013: real time      0.2024
    SETDIJ:  cpu time      2.6850: real time      2.6958
    TRIAL :  cpu time    290.7818: real time    292.2646
    CORREC:  cpu time    291.0507: real time    292.4677
    CHARGE:  cpu time      0.1764: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    584.9241: real time    587.8398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5626631E-05  (-0.1546775E-05)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158655 magnetization       3.7737303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.79007742
  -Hartree energ DENC   =    -27069.27869683
  -exchange      EXHF   =      4802.80068821
  -V(xc)+E(xc)   XCENC  =      1968.66095844
  PAW double counting   =    318986.40256307  -318108.80832252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.86604217
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10121012 eV

  energy without entropy =    -2090.10121012  energy(sigma->0) =    -2090.10121012
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1857: real time      0.1867
    SETDIJ:  cpu time      2.6745: real time      2.6858
    TRIAL :  cpu time    389.7941: real time    391.7872
    CORREC:  cpu time    301.7104: real time    303.1888
    CHARGE:  cpu time      0.1756: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    694.5414: real time    698.0384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546920E-05  (-0.4895740E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158765 magnetization       3.7737309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.79007742
  -Hartree energ DENC   =    -27069.27746258
  -exchange      EXHF   =      4802.80066374
  -V(xc)+E(xc)   XCENC  =      1968.66093844
  PAW double counting   =    318986.35175104  -318108.75750276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.86724122
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10121167 eV

  energy without entropy =    -2090.10121167  energy(sigma->0) =    -2090.10121167
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2027: real time      0.2038
    SETDIJ:  cpu time      2.6738: real time      2.6846
    TRIAL :  cpu time    291.5407: real time    292.9169
    CORREC:  cpu time    291.9480: real time    293.3515
    EDDIAG:  cpu time    287.4257: real time    288.8005
    CHARGE:  cpu time      0.1766: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time    873.9684: real time    878.1487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4893018E-06  (-0.1904116E-06)
 number of electron    1125.0000001 magnetization       6.9999992
 augmentation part      141.9158802 magnetization       3.7737310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42429.79007742
  -Hartree energ DENC   =    -27069.27833671
  -exchange      EXHF   =      4802.80085378
  -V(xc)+E(xc)   XCENC  =      1968.66098271
  PAW double counting   =    318986.44345208  -318108.84925585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10854.86646314
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.10121216 eV

  energy without entropy =    -2090.10121216  energy(sigma->0) =    -2090.10121216
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9091


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2440       2  -5.0952       3  -5.3194       4  -5.1158       5  -5.1440
       6  -5.1406       7  -5.1881       8  -5.1626       9  -5.1568      10  -5.1607
      11  -5.2952      12  -5.1096      13  -5.1635      14  -5.2346      15  -5.1365
      16  -5.1509      17 -70.6564      18 -70.7742      19 -70.7209      20 -70.7573
      21 -70.7356      22 -70.7334      23 -70.7189      24 -70.7599      25 -70.7099
      26 -71.0884      27 -70.7658      28 -70.7308      29 -70.7543      30 -70.7694
      31 -70.8282      32 -81.9796      33 -82.0590      34 -82.0765      35 -82.1278
      36 -81.9951      37 -81.9850      38 -82.0228      39 -82.0216      40 -82.2829
      41 -81.9879      42 -82.0349      43 -81.9710      44 -82.1374      45 -81.9726
      46 -82.0092      47 -81.9621      48 -81.9684      49 -82.2413      50 -81.9921
      51 -82.0082      52 -81.9787      53 -81.9881      54 -81.9799      55 -81.9728
      56 -82.0234      57 -81.9735      58 -82.3067      59 -82.0153      60 -82.0521
      61 -81.9603      62 -82.0583      63 -81.9629      64 -81.9365      65 -81.6687
      66 -81.6694      67 -81.6424      68 -81.6414      69 -81.6726      70 -81.6402
      71 -81.6169      72 -81.6638      73 -81.5918      74 -82.9193      75 -81.6329
      76 -81.6562      77 -81.6229      78 -81.7089      79 -81.6309      80 -63.5420
      81 -63.4127      82 -63.4275      83 -63.4072      84 -63.9784      85 -63.4052
      86 -63.4461      87 -63.3810      88 -63.4132      89 -63.4488      90 -63.4570
      91 -63.5074      92 -63.4390      93 -63.3915      94 -63.5519      95 -63.4512
      96 -64.3967      97 -64.3655      98 -64.2681      99 -64.2395     100 -64.2409
     101 -64.2792     102 -64.2420     103 -64.2283     104 -64.2708     105 -64.2122
     106 -65.0618     107 -64.2461     108 -64.2728     109 -64.2292     110 -64.3424
     111 -64.2281     112 -63.3192     113 -64.1002     114 -63.3158     115 -63.3401
     116 -63.3326     117 -63.3585     118 -63.3205     119 -63.3199     120 -63.3318
     121 -63.3278     122 -63.4937     123 -63.4546     124 -63.4069     125 -63.2969
     126 -63.4260     127 -63.3133     128 -64.3536     129 -64.2146     130 -64.1440
     131 -64.1576     132 -64.1382     133 -64.1658     134 -64.1407     135 -64.1088
     136 -64.1575     137 -64.0938     138 -64.9541     139 -64.1299     140 -64.1527
     141 -64.1034     142 -64.2705     143 -64.1146     144 -63.9394     145 -63.0842
     146 -63.1611     147 -63.0821     148 -63.1203     149 -63.1003     150 -63.1113
     151 -63.0758     152 -63.1272     153 -63.0573     154 -64.2480     155 -63.0994
     156 -63.1048     157 -63.0984     158 -63.1597     159 -63.1149     160 -64.1508
     161 -64.3219     162 -64.1892     163 -64.1854     164 -64.1276     165 -64.1499
     166 -64.1531     167 -64.1489     168 -64.2910     169 -64.1241     170 -64.2952
     171 -64.1396     172 -64.2607     173 -64.1261     174 -64.1731     175 -64.1030
     176 -63.1320     177 -63.0512     178 -66.8791     179 -63.0988     180 -63.0991
     181 -63.0701     182 -63.1684     183 -63.0899     184 -63.4041     185 -63.1400
     186 -63.1362     187 -63.0709     188 -63.0927     189 -63.1554     190 -63.0821
     191 -63.0987     192 -64.2646     193 -64.2145     194 -64.4389     195 -64.2696
     196 -64.2479     197 -64.1975     198 -64.2974     199 -64.2162     200 -64.2263
     201 -64.4900     202 -64.2185     203 -64.2227     204 -64.2123     205 -64.3045
     206 -64.2004     207 -64.2156     208 -42.8186



 E-fermi :  -1.5088     XC(G=0):  -6.3742     alpha+bet : -9.1582

 Fermi energy:         5.8913051929

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6814      1.00000
      2     -23.8255      1.00000
      3     -23.7277      1.00000
      4     -23.7117      1.00000
      5     -23.7048      1.00000
      6     -23.6430      1.00000
      7     -23.5775      1.00000
      8     -23.5481      1.00000
      9     -23.5041      1.00000
     10     -23.4552      1.00000
     11     -23.3450      1.00000
     12     -23.3300      1.00000
     13     -23.2988      1.00000
     14     -23.2525      1.00000
     15     -23.2286      1.00000
     16     -23.2246      1.00000
     17     -23.1833      1.00000
     18     -23.1720      1.00000
     19     -23.0701      1.00000
     20     -23.0253      1.00000
     21     -23.0095      1.00000
     22     -22.9982      1.00000
     23     -22.9757      1.00000
     24     -22.9533      1.00000
     25     -22.9476      1.00000
     26     -22.9392      1.00000
     27     -22.9247      1.00000
     28     -22.9033      1.00000
     29     -22.8839      1.00000
     30     -22.6906      1.00000
     31     -22.5911      1.00000
     32     -22.5819      1.00000
     33     -22.5600      1.00000
     34     -22.4907      1.00000
     35     -22.4524      1.00000
     36     -22.3790      1.00000
     37     -22.3738      1.00000
     38     -22.3425      1.00000
     39     -22.3183      1.00000
     40     -22.2967      1.00000
     41     -22.2952      1.00000
     42     -22.2837      1.00000
     43     -22.2728      1.00000
     44     -22.2476      1.00000
     45     -22.2169      1.00000
     46     -22.1152      1.00000
     47     -22.0735      1.00000
     48     -21.9511      1.00000
     49     -21.8986      1.00000
     50     -21.8841      1.00000
     51     -21.8688      1.00000
     52     -21.8564      1.00000
     53     -21.8491      1.00000
     54     -21.8208      1.00000
     55     -21.8132      1.00000
     56     -21.8073      1.00000
     57     -21.7880      1.00000
     58     -21.7862      1.00000
     59     -21.7829      1.00000
     60     -21.7749      1.00000
     61     -21.7721      1.00000
     62     -21.7705      1.00000
     63     -21.7654      1.00000
     64     -21.7642      1.00000
     65     -21.7516      1.00000
     66     -21.7493      1.00000
     67     -21.7400      1.00000
     68     -21.6743      1.00000
     69     -21.6455      1.00000
     70     -21.6143      1.00000
     71     -21.4966      1.00000
     72     -21.4833      1.00000
     73     -21.4735      1.00000
     74     -21.4331      1.00000
     75     -21.4186      1.00000
     76     -21.3946      1.00000
     77     -21.3815      1.00000
     78     -21.3681      1.00000
     79     -21.3415      1.00000
     80     -21.3379      1.00000
     81     -21.3247      1.00000
     82     -21.3152      1.00000
     83     -21.3031      1.00000
     84     -21.2869      1.00000
     85     -21.2129      1.00000
     86     -21.1764      1.00000
     87     -21.1134      1.00000
     88     -21.1004      1.00000
     89     -21.0911      1.00000
     90     -21.0835      1.00000
     91     -21.0662      1.00000
     92     -21.0569      1.00000
     93     -21.0433      1.00000
     94     -21.0204      1.00000
     95     -21.0172      1.00000
     96     -21.0044      1.00000
     97     -21.0009      1.00000
     98     -20.9810      1.00000
     99     -20.9722      1.00000
    100     -20.9600      1.00000
    101     -20.9542      1.00000
    102     -20.9459      1.00000
    103     -20.9386      1.00000
    104     -20.9307      1.00000
    105     -20.9228      1.00000
    106     -20.9160      1.00000
    107     -20.9112      1.00000
    108     -20.8960      1.00000
    109     -20.8936      1.00000
    110     -20.8915      1.00000
    111     -20.8864      1.00000
    112     -20.8805      1.00000
    113     -20.8498      1.00000
    114     -20.8423      1.00000
    115     -20.7471      1.00000
    116     -20.7368      1.00000
    117     -20.7310      1.00000
    118     -20.7167      1.00000
    119     -20.6926      1.00000
    120     -20.6852      1.00000
    121     -20.6630      1.00000
    122     -20.5667      1.00000
    123     -20.5598      1.00000
    124     -20.5482      1.00000
    125     -20.5383      1.00000
    126     -20.5234      1.00000
    127     -20.5084      1.00000
    128     -20.4877      1.00000
    129     -13.6159      1.00000
    130     -13.5793      1.00000
    131     -13.5688      1.00000
    132     -13.5511      1.00000
    133     -13.5493      1.00000
    134     -13.5195      1.00000
    135     -13.5178      1.00000
    136     -13.5097      1.00000
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 Fermi energy:        -1.5088127271

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0164      1.00000
      2     -23.7136      1.00000
      3     -23.7070      1.00000
      4     -23.6931      1.00000
      5     -23.6382      1.00000
      6     -23.5732      1.00000
      7     -23.5632      1.00000
      8     -23.5417      1.00000
      9     -23.4987      1.00000
     10     -23.3203      1.00000
     11     -23.3062      1.00000
     12     -23.2866      1.00000
     13     -23.2442      1.00000
     14     -23.2231      1.00000
     15     -23.2173      1.00000
     16     -23.1786      1.00000
     17     -23.1550      1.00000
     18     -23.0835      1.00000
     19     -23.0067      1.00000
     20     -22.9977      1.00000
     21     -22.9859      1.00000
     22     -22.9613      1.00000
     23     -22.9467      1.00000
     24     -22.9378      1.00000
     25     -22.9340      1.00000
     26     -22.9191      1.00000
     27     -22.8984      1.00000
     28     -22.8789      1.00000
     29     -22.7361      1.00000
     30     -22.5670      1.00000
     31     -22.5579      1.00000
     32     -22.5451      1.00000
     33     -22.4854      1.00000
     34     -22.4469      1.00000
     35     -22.3721      1.00000
     36     -22.3661      1.00000
     37     -22.3284      1.00000
     38     -22.3105      1.00000
     39     -22.2900      1.00000
     40     -22.2847      1.00000
     41     -22.2701      1.00000
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    631       9.7660      0.00000
    632       9.7707      0.00000
    633       9.7906      0.00000
    634       9.8025      0.00000
    635       9.8071      0.00000
    636       9.8137      0.00000
    637       9.8171      0.00000
    638       9.8402      0.00000
    639       9.8487      0.00000
    640       9.8602      0.00000
    641       9.8956      0.00000
    642       9.9167      0.00000
    643       9.9537      0.00000
    644       9.9634      0.00000
    645       9.9881      0.00000
    646      10.0279      0.00000
    647      10.0593      0.00000
    648      10.0780      0.00000
    649      10.1041      0.00000
    650      10.1200      0.00000
    651      10.1537      0.00000
    652      10.1783      0.00000
    653      10.1990      0.00000
    654      10.2253      0.00000
    655      10.2338      0.00000
    656      10.2483      0.00000
    657      10.2899      0.00000
    658      10.2985      0.00000
    659      10.3177      0.00000
    660      10.3363      0.00000
    661      10.3419      0.00000
    662      10.3621      0.00000
    663      10.3714      0.00000
    664      10.3789      0.00000
    665      10.4092      0.00000
    666      10.4145      0.00000
    667      10.4748      0.00000
    668      10.5060      0.00000
    669      10.5230      0.00000
    670      10.5279      0.00000
    671      10.5494      0.00000
    672      10.5712      0.00000
    673      10.5733      0.00000
    674      10.5874      0.00000
    675      10.5940      0.00000
    676      10.6310      0.00000
    677      10.6583      0.00000
    678      10.6857      0.00000
    679      10.7046      0.00000
    680      10.7254      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
-14.274  -0.001  -0.013 -13.305  -0.001  -0.012  -0.001   0.001
 -0.001 -14.291  -0.004  -0.001 -13.321  -0.003  -0.001   0.002
 -0.013  -0.004 -14.295  -0.012  -0.003 -13.324   0.001  -0.002
-13.305  -0.001  -0.012 -12.401  -0.001  -0.011  -0.001   0.001
 -0.001 -13.321  -0.003  -0.001 -12.415  -0.003  -0.001   0.002
 -0.012  -0.003 -13.324  -0.011  -0.003 -12.418   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.006
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.272  -0.001  -0.013 -13.304  -0.001  -0.012  -0.000   0.000
 -0.001 -14.290  -0.004  -0.001 -13.320  -0.003  -0.001   0.002
 -0.013  -0.004 -14.293  -0.012  -0.003 -13.323   0.001  -0.002
-13.304  -0.001  -0.012 -12.400  -0.001  -0.011  -0.000   0.001
 -0.001 -13.320  -0.003  -0.001 -12.414  -0.003  -0.001   0.002
 -0.012  -0.003 -13.323  -0.011  -0.003 -12.417   0.001  -0.002
 -0.000  -0.001   0.001  -0.000  -0.001   0.001   0.964  -3.606
  0.000   0.002  -0.002   0.001   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.002  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.003   0.003  -0.002   0.003   0.003   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.802   0.078  -0.148  -0.815  -0.081   0.137  -0.022   0.000   0.014  -0.008   0.027  -0.005   0.003
  0.078   2.549  -0.018  -0.081  -0.574   0.014  -0.050   0.000  -0.005   0.020  -0.009   0.001  -0.003
 -0.148  -0.018   2.509   0.137   0.014  -0.538   0.048  -0.001  -0.026  -0.005  -0.015  -0.019   0.011
 -0.815  -0.081   0.137   0.837   0.085  -0.125   0.025   0.002  -0.011   0.006  -0.024   0.004  -0.002
 -0.081  -0.574   0.014   0.085   0.611  -0.009   0.055   0.003   0.005  -0.019   0.007   0.001   0.002
  0.137   0.014  -0.538  -0.125  -0.009   0.580  -0.053  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.022  -0.050   0.048   0.025   0.055  -0.053   0.281   0.013  -0.009   0.007  -0.005   0.001  -0.010
  0.000   0.000  -0.001   0.002   0.003  -0.003   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.014  -0.005  -0.026  -0.011   0.005   0.023  -0.009  -0.000   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.027  -0.009  -0.015  -0.024   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.019   0.004   0.001   0.015   0.001  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003   0.000  -0.007  -0.003  -0.000   0.015   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.003  -0.001  -0.000  -0.003  -0.000   0.000   0.004   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.008   0.003   0.001  -0.015  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.003  -0.000   0.000   0.003   0.001   0.000  -0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.015   0.004   0.000  -0.015  -0.004  -0.001   0.049   0.001   0.001   0.000  -0.000   0.001   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   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   0.001   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


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.033   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.665   1.024   0.000   1.689
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.254
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.558   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.206
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.748   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.285
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.346   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.293
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.291
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.300
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.872
--------------------------------------------------
tot        239.126 628.335   6.279 873.741



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.160   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    530.2681: real time    532.6958
    FORNL :  cpu time      0.8417: real time      0.8454
    STRESS:  cpu time      2.5740: real time      2.5854
    FORCOR:  cpu time      0.1973: real time      0.1982
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14538.44603-13354.81538-14537.19033   287.09309  -261.92519   847.71509
  Hartree  8687.28443  9735.19746  8646.79739   178.71136  -189.56029   689.02188
  E(xc)   -3262.51842 -3258.47569 -3261.69141    -0.92743     0.10830     0.37673
  Local   -9992.71153-12205.17822 -9917.22548  -460.05854   451.59619 -1536.38669
  n-local  -527.51482  -577.45334  -540.89035    13.03678    -2.18849    -4.53744
  augment   651.10600   657.08446   651.04626    -4.08073     0.32587    -0.33680
  Kinetic 19632.16877 19646.17837 19617.26376   -11.46309    12.23466     2.39603
  Fock    -3084.91314 -3081.99250 -3084.68309    -0.07124    -1.04477     0.52570
  -------------------------------------------------------------------------------------
  Total     -38.32436   -42.23446   -29.35289     2.24019     9.54627    -1.22550
  in kB     -20.25982   -22.32685   -15.51713     1.18426     5.04655    -0.64785
  external pressure =      -19.37 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
 -----------------------------------------------------------------------------------------------
   0.445E+01 -.517E+01 0.231E+02   -.488E+01 0.543E+01 -.227E+02   0.319E+00 -.183E+00 -.302E+00
   0.173E+01 -.105E+02 0.241E+02   -.206E+01 0.101E+02 -.236E+02   0.244E+00 0.239E+00 -.369E+00
   0.264E+02 -.969E+01 0.315E+02   -.259E+02 0.852E+01 -.310E+02   -.362E+00 0.864E+00 -.409E+00
   0.468E+01 -.827E+01 0.285E+02   -.493E+01 0.793E+01 -.280E+02   0.185E+00 0.255E+00 -.351E+00
   0.406E+01 -.611E+01 0.278E+02   -.434E+01 0.586E+01 -.273E+02   0.208E+00 0.182E+00 -.387E+00
   0.710E+01 -.714E+01 0.232E+02   -.736E+01 0.686E+01 -.228E+02   0.191E+00 0.210E+00 -.337E+00
   -.135E+02 -.123E+02 0.347E+02   0.127E+02 0.118E+02 -.341E+02   0.531E+00 0.337E+00 -.451E+00
   0.291E+01 -.133E+01 0.194E+02   -.328E+01 0.111E+01 -.191E+02   0.272E+00 0.154E+00 -.229E+00
   -.448E+01 0.136E+02 -.286E+02   0.464E+01 -.131E+02 0.280E+02   -.111E+00 -.415E+00 0.420E+00
   -.574E+01 0.498E+01 -.206E+02   0.598E+01 -.472E+01 0.203E+02   -.169E+00 -.189E+00 0.242E+00
   -.572E+00 -.135E+02 -.371E+02   0.102E+01 0.130E+02 0.361E+02   -.331E+00 0.386E+00 0.690E+00
   -.380E+01 0.555E+01 -.250E+02   0.414E+01 -.528E+01 0.245E+02   -.248E+00 -.202E+00 0.330E+00
   -.331E+01 0.872E+01 -.262E+02   0.371E+01 -.834E+01 0.257E+02   -.299E+00 -.285E+00 0.404E+00
   -.623E+01 0.155E+01 -.335E+02   0.667E+01 -.158E+01 0.334E+02   -.327E+00 0.234E-01 0.976E-01
   -.311E+01 0.598E+01 -.275E+02   0.347E+01 -.573E+01 0.269E+02   -.264E+00 -.186E+00 0.464E+00
   -.477E+01 0.433E+01 -.275E+02   0.503E+01 -.405E+01 0.270E+02   -.198E+00 -.205E+00 0.330E+00
   -.140E+02 -.122E+01 -.484E+01   0.131E+02 0.108E+01 0.412E+01   0.948E+00 0.162E+00 0.749E+00
   -.107E+02 -.717E+01 -.699E+01   0.992E+01 0.650E+01 0.623E+01   0.794E+00 0.729E+00 0.794E+00
   -.118E+02 -.788E+01 -.529E+01   0.111E+02 0.713E+01 0.449E+01   0.758E+00 0.810E+00 0.830E+00
   -.113E+02 -.877E+01 -.369E+01   0.108E+02 0.813E+01 0.304E+01   0.425E+00 0.693E+00 0.662E+00
   -.114E+02 -.562E+01 -.740E+01   0.107E+02 0.505E+01 0.655E+01   0.772E+00 0.616E+00 0.889E+00
   -.126E+02 -.544E+01 -.535E+01   0.119E+02 0.483E+01 0.460E+01   0.802E+00 0.662E+00 0.778E+00
   -.113E+02 -.816E+01 -.632E+01   0.105E+02 0.753E+01 0.553E+01   0.789E+00 0.693E+00 0.818E+00
   0.120E+02 0.752E+01 0.590E+01   -.113E+02 -.691E+01 -.512E+01   -.791E+00 -.661E+00 -.810E+00
   0.126E+02 0.495E+01 0.523E+01   -.119E+02 -.438E+01 -.449E+01   -.789E+00 -.615E+00 -.771E+00
   0.157E+02 0.950E+01 0.561E+01   -.152E+02 -.781E+01 -.617E+01   -.553E+00 -.181E+01 0.598E+00
   0.117E+02 0.807E+01 0.660E+01   -.110E+02 -.749E+01 -.558E+01   -.757E+00 -.625E+00 -.106E+01
   0.111E+02 0.696E+01 0.394E+01   -.102E+02 -.623E+01 -.329E+01   -.899E+00 -.802E+00 -.670E+00
   0.101E+02 0.195E+01 0.235E+01   -.941E+01 -.135E+01 -.147E+01   -.723E+00 -.655E+00 -.910E+00
   0.125E+02 0.695E+01 0.687E+01   -.116E+02 -.620E+01 -.621E+01   -.949E+00 -.819E+00 -.689E+00
   0.129E+02 0.958E+01 0.290E+01   -.121E+02 -.910E+01 -.201E+01   -.916E+00 -.531E+00 -.918E+00
   -.187E+02 -.149E+02 -.173E+02   0.208E+02 0.150E+02 0.169E+02   -.207E+01 -.132E+00 0.347E+00
   -.170E+02 -.165E+02 -.211E+02   0.192E+02 0.172E+02 0.203E+02   -.223E+01 -.685E+00 0.736E+00
   -.216E+02 -.126E+02 -.136E+02   0.240E+02 0.125E+02 0.129E+02   -.235E+01 0.109E+00 0.765E+00
   -.178E+02 -.639E+01 -.183E+02   0.202E+02 0.646E+01 0.182E+02   -.235E+01 -.705E-01 0.108E+00
   -.175E+02 -.110E+02 -.188E+02   0.196E+02 0.113E+02 0.181E+02   -.200E+01 -.210E+00 0.629E+00
   -.188E+02 -.136E+02 -.166E+02   0.211E+02 0.141E+02 0.163E+02   -.218E+01 -.462E+00 0.357E+00
   -.194E+02 -.110E+02 -.171E+02   0.212E+02 0.113E+02 0.165E+02   -.174E+01 -.285E+00 0.574E+00
   -.184E+02 -.985E+01 -.196E+02   0.206E+02 0.101E+02 0.192E+02   -.219E+01 -.247E+00 0.402E+00
   0.241E+02 0.131E+02 0.212E+02   -.278E+02 -.124E+02 -.199E+02   0.364E+01 -.714E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.180E+02   0.204E+01 0.251E+00 -.662E+00
   0.194E+02 0.118E+02 0.184E+02   -.216E+02 -.125E+02 -.177E+02   0.213E+01 0.679E+00 -.749E+00
   0.197E+02 0.105E+02 0.172E+02   -.217E+02 -.109E+02 -.168E+02   0.200E+01 0.393E+00 -.411E+00
   0.199E+01 0.986E+01 0.196E+02   -.339E+01 -.103E+02 -.188E+02   0.138E+01 0.403E+00 -.812E+00
   0.183E+02 0.128E+02 0.174E+02   -.205E+02 -.132E+02 -.169E+02   0.208E+01 0.431E+00 -.491E+00
   0.180E+02 0.119E+02 0.172E+02   -.200E+02 -.122E+02 -.166E+02   0.201E+01 0.254E+00 -.592E+00
   0.174E+02 0.111E+02 0.176E+02   -.196E+02 -.114E+02 -.172E+02   0.214E+01 0.257E+00 -.496E+00
   -.681E+01 0.766E+01 -.212E+02   0.939E+01 -.753E+01 0.187E+02   -.254E+01 -.125E+00 0.248E+01
   0.262E+01 0.229E+01 -.357E+02   -.908E+00 -.262E+01 0.343E+02   -.170E+01 0.332E+00 0.139E+01
   -.776E+01 0.103E+02 -.235E+02   0.101E+02 -.102E+02 0.209E+02   -.229E+01 -.115E+00 0.260E+01
   -.862E+01 0.791E+01 -.281E+02   0.109E+02 -.798E+01 0.253E+02   -.224E+01 0.720E-01 0.278E+01
   -.771E+01 0.959E+01 -.257E+02   0.997E+01 -.943E+01 0.232E+02   -.222E+01 -.159E+00 0.254E+01
   -.120E+02 0.592E+01 -.287E+02   0.141E+02 -.584E+01 0.259E+02   -.207E+01 -.760E-01 0.282E+01
   -.895E+01 0.846E+01 -.251E+02   0.113E+02 -.837E+01 0.224E+02   -.234E+01 -.980E-01 0.260E+01
   -.852E+01 0.114E+02 -.246E+02   0.108E+02 -.112E+02 0.221E+02   -.230E+01 -.133E+00 0.248E+01
   0.111E+02 -.122E+02 0.273E+02   -.136E+02 0.124E+02 -.245E+02   0.246E+01 -.144E+00 -.273E+01
   0.836E+01 -.996E+01 0.232E+02   -.107E+02 0.989E+01 -.207E+02   0.234E+01 0.822E-01 -.240E+01
   0.721E+01 -.667E+01 0.283E+02   -.980E+01 0.518E+01 -.244E+02   0.255E+01 0.147E+01 -.388E+01
   0.740E+01 -.858E+01 0.259E+02   -.971E+01 0.841E+01 -.237E+02   0.228E+01 0.167E+00 -.212E+01
   0.280E+01 -.169E+02 0.246E+02   -.501E+01 0.167E+02 -.220E+02   0.218E+01 0.115E+00 -.254E+01
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 -----------------------------------------------------------------------------------------------
   -.104E+01 -.341E+01 0.426E+01   0.760E-12 -.384E-12 -.367E-12   0.151E+01 0.221E+01 -.370E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60429      2.75505      4.92346        -0.002371      0.002456     -0.004508
      1.61399     -1.00575     11.89452        -0.000325      0.000241      0.000903
      2.00361     10.04931      4.97933        -0.004798      0.003880     -0.000484
     -0.17646      6.50428     11.86883        -0.001505     -0.000239     -0.000023
     10.92143      2.64330      4.97691         0.000633     -0.000999      0.000450
      8.94740     -1.00230     11.84794        -0.001388      0.000135     -0.000098
      9.01199     10.07941      5.01591         0.003054      0.002309     -0.000667
      7.11833      6.52547     11.80362        -0.000009     -0.002100      0.001490
     -0.09345      1.27352      1.87452         0.003340     -0.001316      0.001467
     -2.07694     -2.46071      8.83367         0.003743      0.000541     -0.001101
     -1.85909      8.62417      1.83676         0.002215      0.003595      0.002619
     -3.84768      5.08524      8.78812         0.002236      0.001176     -0.000401
      7.30239      1.24720      1.89260        -0.000304     -0.002878      0.000871
      5.32748     -2.48056      8.88546        -0.000331     -0.001858     -0.000113
      5.47642      8.72961      1.87956         0.000362     -0.000290      0.001284
      3.47541      5.08355      8.79505         0.000328      0.000238     -0.000337
      1.87476     -5.24879     12.33862        -0.000009      0.000039      0.000841
      2.03216      5.94832      5.46603         0.000319      0.000508      0.000101
      0.05385      2.30173     12.34079        -0.000219      0.000368     -0.000531
     11.16739     -1.59401      5.45751         0.001168     -0.000077     -0.000463
      9.18095     -5.23521     12.34218         0.000533     -0.001938      0.000732
      9.35994      5.93240      5.46005        -0.000089     -0.000570     -0.000117
      7.37639      2.28559     12.34069        -0.001176     -0.001457     -0.000065
     -0.29462      5.43603      1.40790        -0.000798      0.000543     -0.001329
     -2.27692      1.81457      8.30069         0.000291      0.001166      0.000466
     -2.11656     13.01681      1.35973        -0.001403      0.000920     -0.003350
     -4.09343      9.29823      8.31218         0.000284     -0.000311     -0.000207
      7.02165      5.43736      1.42493        -0.000729     -0.001602      0.000540
      5.04458      1.78293      8.30051         0.000122     -0.000113     -0.000814
      5.22318     12.95559      1.41674        -0.001039     -0.000238      0.000139
      3.23973      9.32055      8.29426         0.001152     -0.001152     -0.000969
      3.83206      5.41007      1.16458        -0.000642      0.000956      0.002294
      1.84778      1.77378      8.05121        -0.000186      0.001388     -0.000657
      2.02199     12.90054      1.17796         0.001689      0.000350      0.004975
      0.03649      9.30521      8.02360         0.003363     -0.000344     -0.001156
     11.15884      5.38625      1.17441        -0.000164     -0.000245      0.000400
      9.18718      1.74371      8.06569         0.001216     -0.001215      0.001383
      9.34064     12.91233      1.16806        -0.001955      0.000907     -0.000854
      7.36617      9.24539      8.07597        -0.000500     -0.003367     -0.002344
     -0.32107     -1.49517      5.75346        -0.000223      0.002537     -0.002150
     -2.27206     -5.16985     12.56213         0.000150     -0.003802     -0.001688
     -2.09557      5.98078      5.70416         0.000404      0.002594     -0.002280
     -4.07819      2.33386     12.57978        -0.005822     -0.001840     -0.000562
      7.13212     -1.53972      5.71803         0.003036     -0.000988      0.001614
      5.05769     -5.18151     12.58348         0.001552      0.000187     -0.000630
      5.22969      5.98199      5.71646         0.002191     -0.001338      0.001234
      3.24496      2.34342     12.58582        -0.000936     -0.001642     -0.001128
      3.78877      2.45137      1.03503         0.003003     -0.000422      0.000677
      1.71147     -1.22692      8.04217        -0.000321      0.000229      0.002060
      1.96539      9.92898      1.07286        -0.001033     -0.000275     -0.001371
     -0.02166      6.30342      7.94971        -0.003558      0.001054      0.003922
     11.10665      2.40632      1.07950         0.001550      0.000945      0.000333
      9.16687     -1.23933      7.97884         0.001000      0.001753     -0.000800
      9.30557      9.92692      1.07657        -0.000659     -0.000347     -0.000240
      7.31720      6.26817      7.95624         0.000024     -0.004751     -0.001271
     -0.23218      1.47439      5.80837        -0.001112      0.002626     -0.000528
     -2.21825     -2.19311     12.67078         0.000871      0.005732      0.005353
     -2.05971      8.95647      5.81735         0.000259     -0.000376      0.000307
     -4.01784      5.31229     12.67227        -0.000669     -0.001392     -0.003121
      7.08991      1.44069      5.81694         0.001939     -0.001418      0.001002
      5.09801     -2.20232     12.69129        -0.001654     -0.000656      0.000731
      5.30031      8.96245      5.81167        -0.005996     -0.000722      0.007112
      3.28990      5.32355     12.67559        -0.002378      0.000123      0.000308
      3.62121     -0.15435      2.65492        -0.003637     -0.000971     -0.003098
      1.63453     -3.85015      9.63619         0.000694     -0.002285      0.002026
      1.82795      7.31695      2.73525        -0.000539     -0.000313     -0.000797
     -0.14787      3.69906      9.61876         0.000708      0.001241      0.000199
     10.95274     -0.20673      2.74368        -0.000594     -0.000238      0.000729
      8.97527     -3.85471      9.63193         0.000008     -0.000526      0.001473
      9.16259      7.31211      2.73914        -0.001868      0.002217     -0.000947
      7.18083      3.65670      9.62339        -0.000618      0.000578      0.000527
     -0.09177      4.07169      4.13275        -0.003435      0.004331      0.000302
     -2.07264      0.42374     11.01374         0.001305      0.000564     -0.001087
     -2.06518     11.53314      4.09778         0.001274      0.004047      0.000019
     -3.87129      7.92574     11.02055        -0.000473     -0.000644     -0.000453
      7.22336      4.05630      4.14886         0.001267     -0.002287      0.000278
      5.23803      0.41334     11.02390        -0.001839     -0.000121     -0.000021
      5.48186     11.56115      4.12190         0.004046      0.001265     -0.002836
      3.45074      7.93521     11.01085        -0.001017      0.001374      0.002936
     -1.82297     -1.98372      5.84254         0.001135      0.001542     -0.000803
     -3.79648     -5.61578     12.70942         0.002601      0.000516      0.001116
     -3.62194      5.54375      5.83447         0.000776      0.001192     -0.001017
     -5.60530      1.89313     12.71602        -0.000321     -0.001420     -0.002414
      5.61133     -2.03559      5.87123         0.001610      0.002768      0.002935
      3.53733     -5.64230     12.72542         0.001155     -0.001572      0.000154
      3.69849      5.55247      5.84984         0.000299      0.000050     -0.001083
      1.71808      1.90612     12.73562        -0.000882     -0.000772     -0.000418
      5.35959      5.84993      1.03566         0.000057     -0.000062      0.000143
      3.38117      2.18275      7.91301         0.000123      0.000451     -0.001497
      3.54753     13.34146      1.06058         0.000312     -0.001045     -0.000100
      1.57324      9.71416      7.88941         0.000006     -0.000592      0.002376
     12.68669      5.82776      1.03034        -0.000752      0.001140     -0.001248
     10.70701      2.20062      7.90864         0.000264      0.002105      0.002359
     10.86577     13.36350      1.02107        -0.001833      0.000187     -0.002402
      8.89121      9.68915      7.93706        -0.001045     -0.000468      0.001457
      3.93206      1.38987      2.25419         0.000344     -0.000721      0.000693
      1.81712     -2.25259      9.28258        -0.002860      0.002276      0.000714
      2.09291      8.88310      2.30977        -0.001059     -0.000914     -0.001197
      0.10213      5.27397      9.20241        -0.001386      0.001610      0.000218
     11.22009      1.35926      2.31741         0.000147     -0.000153     -0.000158
      9.27436     -2.29167      9.21077         0.002236     -0.001468      0.002137
      9.42152      8.88112      2.31566        -0.000472     -0.000031      0.001746
      7.45076      5.21888      9.18787         0.001031     -0.001575      0.001373
     -0.35421      2.50579      4.56208        -0.000464      0.001536     -0.001138
     -2.33905     -1.14338     11.43755         0.001089     -0.000478      0.000754
     -2.23205     10.00392      4.55763         0.002221      0.003417     -0.000185
     -4.14276      6.36118     11.44295         0.000245      0.000517      0.000085
      6.96086      2.48987      4.58328         0.002210     -0.001834     -0.000586
      4.97237     -1.15127     11.45815        -0.002678     -0.000318      0.001217
      5.18872     10.00337      4.56524         0.001329     -0.002014     -0.001794
      3.17926      6.36988     11.43696        -0.002221     -0.000182      0.000071
      5.05425      2.38230      0.08962         0.002563     -0.000480      0.001200
      2.98093     -1.42425      7.08553         0.001493     -0.003658      0.004632
      3.22384      9.87485      0.10950        -0.001047      0.001099     -0.001600
      1.24040      6.22651      6.99082         0.001468      0.002637      0.000063
     12.36992      2.32257      0.12157         0.000756     -0.000188      0.001281
     10.41019     -1.33080      7.00041         0.002302     -0.001254      0.003613
     10.57294      9.84647      0.12388        -0.001041     -0.001238      0.000803
      8.57180      6.20903      6.98745        -0.000365     -0.001191      0.000602
     -1.48851      1.54983      6.77064        -0.001037      0.001786     -0.000877
     -3.47548     -2.12445     13.63629        -0.000544     -0.000217     -0.002481
     -3.31309      9.03469      6.77506        -0.000268      0.001640     -0.000279
     -5.28605      5.38434     13.62527        -0.002488     -0.002571     -0.003260
      5.81342      1.47254      6.76346         0.000199     -0.001981     -0.002082
      3.84039     -2.13734     13.65485         0.001041     -0.000935     -0.001526
      4.03107      9.05647      6.76150        -0.001304     -0.000640      0.000384
      2.02675      5.40513     13.63347        -0.002162     -0.000667     -0.000607
      4.83620     -1.09223      2.12801        -0.002752      0.000456     -0.000947
      2.88555     -4.65635      8.96083        -0.001845      0.001958     -0.001021
      3.05961      6.45411      2.11219         0.000560     -0.001156      0.000172
      1.08808      2.84537      8.97864         0.000400      0.001088     -0.001192
     12.18327     -1.07880      2.12499        -0.001160     -0.001630     -0.000077
     10.19695     -4.74357      9.02087        -0.001036     -0.000382      0.004261
     10.39912      6.44600      2.12032         0.000719     -0.000248      0.000153
      8.41730      2.78155      9.02252        -0.000272     -0.001300      0.001255
     -1.32307      4.94342      4.74897         0.001129      0.000554     -0.002660
     -3.30797      1.28494     11.63676         0.000283     -0.000511     -0.002680
      0.49806     -2.55033      4.82606        -0.001867      0.002163     -0.002005
     -5.10134      8.80827     11.62708        -0.000093      0.001090     -0.001647
      5.98925      4.92364      4.77078        -0.000587     -0.003454      0.000945
      4.00901      1.28953     11.63920        -0.000608      0.000853     -0.000975
      4.28198     12.46121      4.75604         0.000253     -0.002860      0.001714
      2.22927      8.81383     11.63313         0.003199      0.001520     -0.001330
      3.64361     -0.16295      4.26861        -0.006963     -0.004103     -0.002777
      1.75228     -3.92309     11.22398         0.000863     -0.000548      0.001393
      1.91860      7.27564      4.33529        -0.000651      0.000504     -0.000243
     -0.05412      3.63465     11.21573         0.000510      0.000022      0.000512
     11.03223     -0.25984      4.34273        -0.002003     -0.000096      0.000023
      9.04227     -3.89785     11.22970        -0.001751     -0.001299      0.001870
      9.24372      7.26593      4.33843        -0.001230     -0.000843      0.000144
      7.24712      3.62004     11.22265        -0.002640     -0.001227      0.000690
     -0.17156      4.10908      2.53408         0.000551      0.000299     -0.002278
     -2.15283      0.47777      9.41592         0.000169      0.001151     -0.001568
     -1.96383     11.69821      2.53630         0.004020      0.005187      0.000474
     -3.95012      7.96388      9.42206         0.000349     -0.000591     -0.000899
      7.13340      4.10475      2.55036        -0.000808     -0.001806      0.000464
      5.15350      0.45037      9.42369        -0.000239      0.000075     -0.000672
      5.37741     11.61129      2.52650         0.001370     -0.000280      0.001453
      3.36109      7.98782      9.41210         0.001901     -0.000736     -0.001189
      3.67092      3.90385      1.75370         0.000971      0.000113      0.000249
      1.66842      0.26937      8.65520         0.000275      0.000955      0.000085
      1.84386     11.39772      1.77215        -0.000414     -0.000513     -0.000537
     -0.15452      7.79557      8.59298        -0.001696      0.000937      0.001736
     11.00269      3.87948      1.76469         0.001799     -0.002125     -0.000117
      9.05855      0.23336      8.65724         0.003226      0.000097      0.001041
      9.20867     11.40340      1.75984         0.001418     -0.003198     -0.000848
      7.20274      7.73571      8.65334        -0.000855      0.000616      0.000010
     -0.13011     -0.01096      5.13997        -0.000019      0.000750     -0.002877
     -2.11409     -3.66149     11.97200         0.000268     -0.001322     -0.002008
     -1.92556      7.49799      5.12701        -0.000952      0.002186     -0.001751
     -3.90807      3.84059     11.99260        -0.001371     -0.000909     -0.003558
      7.21949     -0.03192      5.12578         0.003934     -0.001805      0.000817
      5.20571     -3.67173     11.99582         0.001046      0.000321      0.000531
      5.40041      7.48954      5.13124         0.002381     -0.001792      0.000771
      3.40160      3.85010     11.99424        -0.001723      0.000767      0.000948
      1.31326      4.54068      4.72701        -0.000538      0.001153     -0.001115
     -0.66958      0.89209     11.61126         0.000848     -0.000862     -0.001702
     -0.49886     11.95742      4.63308        -0.000377      0.003708      0.004984
     -2.46448      8.37973     11.62118         0.000920      0.001531      0.000665
      8.63110      4.52378      4.73441         0.000076     -0.002246     -0.000091
      6.64691      0.87919     11.61007        -0.001154     -0.001761      0.000126
      6.89069     12.01363      4.71570         0.000310     -0.000823      0.000858
      4.86129      8.39419     11.59981         0.003543     -0.001387      0.002115
      2.21033     -0.61569      2.08178        -0.001813      0.003958     -0.006002
      0.23871     -4.33352      9.03809        -0.000533     -0.000838      0.001042
      0.42074      6.84745      2.14761        -0.000265     -0.000338     -0.000637
     -1.55292      3.22426      9.03113         0.001062      0.000873      0.000668
      9.54643     -0.67288      2.15179        -0.000685     -0.000646     -0.001511
      7.56703     -4.30478      9.02625         0.001676      0.001822      0.001708
      7.75674      6.84324      2.15051         0.000639     -0.000806     -0.000512
      5.78113      3.18872      9.01664         0.000062     -0.000299     -0.001288
      1.17266      1.77534      6.56940        -0.000939      0.001230     -0.000240
     -0.81877     -1.88266     13.44234        -0.002140     -0.000721     -0.000930
     -0.65799      9.35947      6.53792         0.000728     -0.000316      0.001065
     -2.62770      5.62666     13.45722        -0.002149     -0.001138     -0.000488
      8.47836      1.75728      6.59766         0.000415      0.000616      0.001651
      6.49959     -1.89541     13.45737        -0.000625      0.000962      0.001610
      6.69149      9.27240      6.59057         0.000433      0.000724      0.000696
      4.68510      5.63109     13.45241        -0.002741      0.000201      0.000298
      2.38775      2.12953      0.28018         0.002485      0.000931     -0.001831
      0.33435     -1.52419      7.23894         0.002193      0.002685     -0.001089
      0.56576      9.61384      0.30643        -0.000306     -0.000108     -0.002516
     -1.41490      5.96211      7.18210         0.001875      0.002279     -0.001652
      9.70958      2.10422      0.30486         0.001682      0.000516      0.000203
      7.77429     -1.54885      7.20366         0.002622     -0.001553      0.000579
      7.90809      9.62597      0.30303        -0.001483      0.000404      0.000351
      5.91399      5.95712      7.19402        -0.000770     -0.002798      0.000959
      3.92920     -1.41080      5.54294         0.001103      0.002837      0.004294
 -----------------------------------------------------------------------------------
    total drift:                               -0.017587     -0.022707      0.013014


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2090.10121216 eV

  energy  without entropy=    -2090.10121216  energy(sigma->0) =    -2090.10121216

 d Force = 0.4558929E-04[ 0.391E-04, 0.520E-04]  d Energy = 0.4536293E-04 0.226E-06
 d Force = 0.9039344E-01[ 0.904E-01, 0.904E-01]  d Ewald  = 0.9039410E-01-0.654E-06


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


    POTLOK:  cpu time      2.8737: real time      2.8864


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.883E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0865
 eigenvalue spectrum of G is  2.9111  0.1796  0.1689


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   5464.3038: real time   5525.2721
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.032   0.031   6.103
    2        0.039   6.037   0.033   6.109
    3        0.046   6.041   0.035   6.122
    4        0.039   6.036   0.032   6.107
    5        0.038   6.033   0.031   6.102
    6        0.038   6.033   0.031   6.103
    7        0.044   6.041   0.035   6.119
    8        0.038   6.033   0.031   6.101
    9        0.040   6.036   0.032   6.108
   10        0.039   6.033   0.031   6.103
   11        0.042   6.035   0.032   6.110
   12        0.038   6.034   0.031   6.104
   13        0.039   6.034   0.031   6.104
   14        0.041   6.033   0.031   6.105
   15        0.039   6.035   0.032   6.106
   16        0.038   6.032   0.031   6.101
   17        0.428   0.474   0.000   0.902
   18        0.424   0.468   0.000   0.892
   19        0.423   0.466   0.000   0.890
   20        0.426   0.471   0.000   0.897
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.893
   23        0.424   0.468   0.000   0.892
   24        0.425   0.468   0.000   0.893
   25        0.424   0.468   0.000   0.892
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.424   0.467   0.000   0.891
   29        0.425   0.468   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.423   0.465   0.000   0.889
   32        0.665   1.028   0.000   1.693
   33        0.664   1.024   0.000   1.688
   34        0.665   1.024   0.000   1.689
   35        0.663   1.018   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.666   1.029   0.000   1.695
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.665   1.026   0.000   1.691
   44        0.669   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.664   1.024   0.000   1.689
   48        0.669   1.035   0.000   1.704
   49        0.669   1.032   0.000   1.701
   50        0.666   1.026   0.000   1.692
   51        0.665   1.023   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.025   0.000   1.691
   55        0.666   1.027   0.000   1.693
   56        0.667   1.027   0.000   1.694
   57        0.666   1.025   0.000   1.691
   58        0.666   1.023   0.000   1.689
   59        0.667   1.028   0.000   1.695
   60        0.666   1.024   0.000   1.689
   61        0.666   1.026   0.000   1.692
   62        0.667   1.027   0.000   1.694
   63        0.666   1.026   0.000   1.692
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.667   1.023   0.000   1.690
   68        0.667   1.025   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.693
   73        0.668   1.026   0.000   1.694
   74        0.673   1.038   0.000   1.711
   75        0.668   1.026   0.000   1.694
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.692
   78        0.669   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.560   3.703   0.000   5.263
   81        1.557   3.696   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.254
   84        1.565   3.642   0.000   5.207
   85        1.558   3.698   0.000   5.256
   86        1.557   3.697   0.000   5.254
   87        1.558   3.696   0.000   5.254
   88        1.558   3.697   0.000   5.254
   89        1.558   3.696   0.000   5.254
   90        1.558   3.696   0.000   5.254
   91        1.557   3.694   0.000   5.251
   92        1.557   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.701   0.000   5.259
   95        1.558   3.698   0.000   5.256
   96        1.561   3.738   0.000   5.299
   97        1.560   3.732   0.000   5.293
   98        1.559   3.729   0.000   5.288
   99        1.558   3.726   0.000   5.283
  100        1.558   3.728   0.000   5.286
  101        1.558   3.729   0.000   5.287
  102        1.558   3.727   0.000   5.285
  103        1.558   3.730   0.000   5.289
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.561   3.729   0.000   5.290
  107        1.559   3.731   0.000   5.290
  108        1.558   3.727   0.000   5.285
  109        1.558   3.729   0.000   5.287
  110        1.558   3.727   0.000   5.285
  111        1.558   3.729   0.000   5.287
  112        1.560   3.706   0.000   5.266
  113        1.565   3.642   0.000   5.206
  114        1.558   3.700   0.000   5.258
  115        1.558   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.703   0.000   5.262
  118        1.559   3.700   0.000   5.258
  119        1.558   3.701   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.558   3.702   0.000   5.260
  122        1.560   3.702   0.000   5.262
  123        1.559   3.706   0.000   5.265
  124        1.559   3.695   0.000   5.254
  125        1.558   3.702   0.000   5.261
  126        1.558   3.702   0.000   5.260
  127        1.558   3.701   0.000   5.259
  128        1.558   3.744   0.000   5.302
  129        1.556   3.740   0.000   5.297
  130        1.557   3.748   0.000   5.305
  131        1.557   3.745   0.000   5.301
  132        1.557   3.746   0.000   5.303
  133        1.557   3.747   0.000   5.304
  134        1.557   3.744   0.000   5.301
  135        1.557   3.747   0.000   5.304
  136        1.557   3.747   0.000   5.303
  137        1.557   3.748   0.000   5.304
  138        1.558   3.757   0.000   5.315
  139        1.556   3.745   0.000   5.301
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.302
  142        1.558   3.751   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.567   3.632   0.000   5.199
  145        1.562   3.693   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.560   3.686   0.000   5.246
  152        1.560   3.687   0.000   5.248
  153        1.560   3.686   0.000   5.246
  154        1.566   3.667   0.000   5.233
  155        1.561   3.688   0.000   5.248
  156        1.560   3.685   0.000   5.245
  157        1.560   3.684   0.000   5.244
  158        1.560   3.684   0.000   5.245
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.724   0.000   5.286
  162        1.563   3.720   0.000   5.283
  163        1.561   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.721   0.000   5.284
  167        1.562   3.723   0.000   5.286
  168        1.563   3.723   0.000   5.287
  169        1.562   3.721   0.000   5.283
  170        1.563   3.723   0.000   5.285
  171        1.562   3.724   0.000   5.287
  172        1.563   3.721   0.000   5.284
  173        1.562   3.722   0.000   5.284
  174        1.562   3.724   0.000   5.286
  175        1.562   3.723   0.000   5.285
  176        1.560   3.694   0.000   5.254
  177        1.560   3.693   0.000   5.253
  178        1.599   3.346   0.000   4.945
  179        1.560   3.693   0.000   5.253
  180        1.560   3.693   0.000   5.254
  181        1.560   3.693   0.000   5.253
  182        1.561   3.693   0.000   5.255
  183        1.560   3.693   0.000   5.253
  184        1.562   3.695   0.000   5.257
  185        1.561   3.695   0.000   5.256
  186        1.560   3.693   0.000   5.253
  187        1.560   3.693   0.000   5.253
  188        1.560   3.693   0.000   5.253
  189        1.560   3.692   0.000   5.252
  190        1.560   3.693   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.561   3.731   0.000   5.293
  193        1.560   3.732   0.000   5.292
  194        1.561   3.721   0.000   5.283
  195        1.560   3.732   0.000   5.292
  196        1.560   3.733   0.000   5.293
  197        1.560   3.732   0.000   5.293
  198        1.561   3.734   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.733   0.000   5.294
  201        1.562   3.735   0.000   5.297
  202        1.561   3.731   0.000   5.291
  203        1.561   3.733   0.000   5.293
  204        1.560   3.733   0.000   5.293
  205        1.563   3.737   0.000   5.300
  206        1.560   3.732   0.000   5.292
  207        1.560   3.732   0.000   5.292
  208        0.442   0.662   5.769   6.872
--------------------------------------------------
tot        239.126 628.335   6.279 873.741



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.008   0.000   0.000   0.008
    2        0.005   0.000   0.000   0.005
    3        0.010   0.000  -0.000   0.010
    4        0.005   0.000   0.000   0.005
    5        0.006   0.000   0.000   0.006
    6        0.005   0.000   0.000   0.005
    7        0.008   0.000   0.000   0.009
    8        0.005   0.000   0.000   0.006
    9        0.006   0.000   0.000   0.007
   10        0.006   0.000   0.000   0.006
   11        0.008   0.000   0.000   0.009
   12        0.005   0.000   0.000   0.005
   13        0.006   0.000   0.000   0.007
   14        0.008   0.000  -0.000   0.008
   15        0.005   0.000   0.000   0.006
   16        0.005   0.000   0.000   0.006
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001   0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001  -0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.004   0.005   0.000   0.008
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001   0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74       -0.001  -0.010   0.000  -0.011
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.011   0.131   0.000   0.143
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.001   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001   0.001   0.000   0.002
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.004
   97        0.002   0.003   0.000   0.004
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.003   0.014   0.000   0.017
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.013   0.155   0.000   0.168
  114        0.001  -0.000   0.000   0.001
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.002  -0.001   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.002  -0.000   0.000   0.002
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.000   0.000   0.001
  128        0.002   0.000   0.000   0.002
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.003   0.004   0.000   0.007
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.002   0.002   0.000   0.004
  143        0.001  -0.000   0.000   0.001
  144        0.012   0.160   0.000   0.171
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.004   0.070   0.000   0.074
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.004   0.000   0.005
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.002  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.002
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.023   0.752   0.000   0.775
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.002   0.001   0.000   0.003
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.001   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.002   0.002   0.000   0.004
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.002   0.002   0.000   0.004
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.025   0.056   4.180   4.261
--------------------------------------------------
tot          0.387   1.330   4.181   5.898


 total amount of memory used by VASP MPI-rank0  1086863. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     955389. kBytes
   fftplans  :       3797. kBytes
   grid      :       9406. kBytes
   one-center:        279. kBytes
   HF        :        259. kBytes
   wavefun   :      56988. kBytes
   fock_wrk  :      30745. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    83141.766
                            User time (sec):    83060.915
                          System time (sec):       80.847
                         Elapsed time (sec):    83790.403
  
                   Maximum memory used (kb):      835588.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      9569889
                          Major page faults:          326
                 Voluntary context switches:       716072
