 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.08  00:21:33
 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 = 6
   MAGMOM = 177*0 1 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 = 1124.0
   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  0.358  0.358- 176 2.91  86 2.94 144 3.00  96 3.02  89 3.05 192 3.10 124 3.15 140 3.22
                           160 3.37 108 3.38  18 3.60  46 3.69  64 3.70  33 3.72  29 3.80  60 3.83
   2  0.431  0.353  0.865-  97 2.91  88 2.94 177 2.98 145 3.00 193 3.01  87 3.03 125 3.05 141 3.33
                           109 3.39 161 3.49  32 3.61  65 3.64  19 3.68  28 3.69  61 3.77  47 3.79
   3  0.443  0.844  0.362- 146 2.84 126 2.86  98 2.91  91 2.96  84 3.09 194 3.17 178 3.18 110 3.20
                           142 3.32 162 3.49  66 3.54  62 3.56  31 3.61  35 3.70  44 3.84  78 3.88
   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 3.38 163 3.53  67 3.60  34 3.66  17 3.66  30 3.70  63 3.75  45 3.79
   5  0.930  0.352  0.362- 100 2.97  93 2.97 180 2.97 148 2.98  82 3.03 196 3.07 120 3.08 136 3.34
                           104 3.40 164 3.44  68 3.62  37 3.66  22 3.67  25 3.72  56 3.78  42 3.78
   6  0.931  0.352  0.861- 101 2.96 149 2.96 181 2.98  92 2.99  83 3.03 197 3.06 121 3.07 137 3.32
                           105 3.39 165 3.43  69 3.61  36 3.66  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 2.91  95 2.94 102 2.98  80 3.10 122 3.10 106 3.45
                           138 3.51 166 3.52  39 3.57  70 3.58  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 3.03  81 3.04 199 3.08 123 3.12 139 3.34
                           167 3.37 107 3.41  71 3.60  21 3.66  38 3.70  26 3.71  41 3.80  59 3.82
   9  0.067  0.151  0.136- 152 2.91  81 2.96 104 2.97 116 2.98 184 3.00 200 3.07  94 3.07 132 3.35
                           100 3.36 168 3.52  72 3.60  41 3.65  21 3.66  26 3.69  52 3.71  38 3.83
  10  0.068  0.148  0.642- 105 2.93 185 2.99 153 3.00  95 3.02  80 3.05 201 3.05 117 3.05 133 3.29
                           101 3.32 169 3.36  73 3.61  27 3.68  40 3.68  53 3.72  20 3.76  39 3.77
  11  0.066  0.638  0.133-  92 2.90 186 2.91  83 2.94 202 3.03 118 3.05 106 3.09 154 3.17 134 3.24
                           102 3.41 170 3.48  24 3.57  43 3.63  36 3.68  23 3.68  74 3.70  54 3.79
  12  0.070  0.648  0.639- 155 2.95 107 2.96 187 2.97  82 3.00  93 3.02 203 3.05 119 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  0.137- 156 2.93  85 2.95 188 2.97 108 2.99 204 3.00  90 3.06 112 3.10  96 3.40
                           128 3.42 172 3.48  76 3.60  45 3.62  30 3.69  17 3.70  48 3.81  34 3.85
  14  0.576  0.149  0.646- 189 2.89 109 2.91 157 2.98  91 3.02  84 3.07 205 3.11 113 3.16 129 3.27
                           173 3.33  97 3.54  77 3.60  31 3.62  35 3.77  44 3.77 208 3.79  61 3.82
  15  0.570  0.647  0.136-  87 2.95 158 2.96 190 2.97 110 2.99  88 3.00 206 3.03 114 3.09 130 3.33
                            98 3.42 174 3.48  78 3.62  47 3.63  28 3.66  19 3.70  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 3.04 207 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 3.70   2 4.27
  18  0.391  0.588  0.397- 115 1.74 176 1.74 146 1.75  86 1.75  66 3.06  72 3.13  46 3.21  51 3.24
                             1 3.60  16 3.73   3 4.12
  19  0.391  0.589  0.897- 177 1.74 114 1.74 147 1.75  87 1.76  67 3.07  73 3.13  47 3.20  50 3.25
                             2 3.68  15 3.70   4 4.24
  20  0.891  0.087  0.397- 117 1.74 148 1.74 182 1.75  80 1.75  68 3.05  78 3.11  40 3.18  53 3.24
                             7 3.69  10 3.76   5 4.27
  21  0.891  0.087  0.897- 116 1.74 149 1.75 183 1.75  81 1.76  69 3.05  79 3.13  41 3.21  52 3.24
                             9 3.66   8 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 3.21  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 1.76  71 3.05  77 3.13  43 3.21  54 3.24
                             6 3.68  11 3.68   8 4.28
  24  0.109  0.411  0.102- 121 1.74 152 1.75 186 1.75  92 1.76  72 3.05  66 3.13  36 3.21  57 3.24
                            11 3.57   6 3.72   9 4.19
  25  0.110  0.414  0.603- 120 1.74 187 1.74 153 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 1.78  74 3.12  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 3.23
                            16 3.69   1 3.80  14 4.32
  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  0.899  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 3.85
  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 3.77
  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 3.66
                            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 3.66
                            12 3.78
  38  0.882  0.900  0.085-  94 1.60 132 1.61 199 1.62 166 1.63  54 2.99  63 3.08  26 3.20   8 3.70
                             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 3.94
  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 3.65
                             8 3.80
  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 3.21  12 3.66
                             5 3.78
  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 3.77   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  0.416-  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 3.69
  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 1.58 200 1.62  96 1.62 160 1.62  32 2.96  64 3.07  41 3.07  17 3.23
                            13 3.81   1 3.91   9 4.15
  49  0.325  0.202  0.585- 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 4.07
  50  0.327  0.698  0.078- 114 1.59  98 1.63 202 1.63 162 1.63  34 2.97  43 3.07  66 3.10  19 3.25
                            15 3.80   3 3.91  11 4.12
  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 1.59 204 1.63 100 1.63 164 1.63  36 2.98  45 3.08  68 3.10  21 3.24
                             9 3.71   5 3.91  13 4.05
  53  0.832  0.199  0.580- 117 1.58 101 1.62 165 1.62 205 1.62  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 1.62 102 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.79   7 3.96  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 3.95   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 4.01   3 4.30
  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 3.10  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 3.23
                             1 3.83  13 3.94   5 4.11
  61  0.672  0.301  0.922- 125 1.59 109 1.63 197 1.63 173 1.63  45 2.98  36 3.08  77 3.11  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 1.62 110 1.63  46 2.98  39 3.08  78 3.11  31 3.25
                             3 3.56  15 3.95   7 3.95
  63  0.671  0.801  0.921- 127 1.59 111 1.62 199 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  0.083  0.193- 184 1.59 144 1.61 128 1.62  96 1.62  48 3.07  26 3.12   1 3.70  13 4.02
                             9 4.07
  65  0.322  0.084  0.700- 145 1.59 185 1.59 129 1.63  97 1.65  17 3.05  49 3.07  27 3.14   2 3.64
                            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 4.02
  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 3.05  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 3.93  14 3.96
  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 3.58
                            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 1.65  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 3.61
                             6 3.99   2 4.05
  74  0.164  0.912  0.298- 154 1.57 138 1.59 106 1.60 178 1.71  58 3.10  26 3.12  11 3.70   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 3.10  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 3.11  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 3.62
                             3 3.88   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  0.424-  40 1.58  20 1.75  10 3.05   7 3.10
  81  0.010  0.075  0.924-  41 1.60  21 1.76   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 1.76  11 2.94   6 3.03
  84  0.516  0.072  0.427-  44 1.61 208 1.82  14 3.07   3 3.09
  85  0.510  0.074  0.925-  45 1.59  17 1.75  13 2.95   4 3.02
  86  0.509  0.576  0.425-  46 1.60  18 1.75   1 2.94  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 3.04   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  0.991  0.424  0.075-  36 1.60  24 1.76  11 2.90   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  0.075-  38 1.60  26 1.74   8 3.03   9 3.07
  95  0.990  0.925  0.577-  39 1.59  27 1.75   7 2.94  10 3.02
  96  0.355  0.172  0.164-  64 1.62  48 1.62   1 3.02  13 3.40
  97  0.351  0.178  0.674-  49 1.61  65 1.65   2 2.91  14 3.54
  98  0.354  0.672  0.168-  50 1.63  66 1.64   3 2.91  15 3.42
  99  0.354  0.675  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 3.36
 101  0.857  0.173  0.669-  53 1.62  69 1.65   6 2.96  10 3.32
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.98  11 3.41
 103  0.854  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 1.65   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  0.141  0.826  0.331-  74 1.60  58 1.65  11 3.09   7 3.45
 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 2.99   1 3.38
 109  0.646  0.328  0.833-  61 1.63  77 1.65  14 2.91   2 3.39
 110  0.647  0.827  0.332-  62 1.63  78 1.65  15 2.99   3 3.20
 111  0.646  0.827  0.831-  63 1.62  79 1.64  16 2.95   4 3.38
 112  0.386  0.161  0.007-  48 1.58  17 1.73  13 3.10
 113  0.381  0.155  0.514-  49 1.60 208 1.81  14 3.16
 114  0.385  0.661  0.008-  50 1.59  19 1.74  15 3.09
 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 2.98
 117  0.887  0.158  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 3.05
 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 3.08
 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  0.991-  59 1.59  26 1.72   8 3.12
 124  0.612  0.336  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 3.05
 126  0.615  0.841  0.491-  62 1.59  31 1.75   3 2.86
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.03
 128  0.373  0.002  0.155-  34 1.62  64 1.62  13 3.42
 129  0.375  0.007  0.651-  35 1.61  65 1.63  14 3.27
 130  0.374  0.504  0.153-  32 1.61  66 1.63  15 3.33
 131  0.375  0.506  0.652-  33 1.61  67 1.63  16 3.28
 132  0.874  0.003  0.155-  38 1.61  68 1.63   9 3.35
 133  0.874  0.003  0.655-  39 1.61  69 1.63  10 3.29
 134  0.875  0.504  0.154-  36 1.61  70 1.63  11 3.24
 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 3.51
 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 3.22
 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 3.32
 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 1.80   1 3.00
 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 2.84
 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 2.98
 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 1.75   9 2.91
 153  0.128  0.364  0.684-  73 1.60  25 1.75  10 3.00
 154  0.129  0.868  0.185-  74 1.57  26 1.78  11 3.17
 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 2.93
 157  0.626  0.362  0.685-  77 1.60  29 1.75  14 2.98
 158  0.628  0.861  0.184-  78 1.60  30 1.75  15 2.96
 159  0.627  0.864  0.684-  79 1.60  31 1.74  16 2.97
 160  0.364  0.321  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 3.49
 162  0.362  0.821  0.129-  34 1.63  50 1.63   3 3.49
 163  0.361  0.822  0.624-  35 1.62  51 1.63   4 3.53
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.44
 165  0.867  0.321  0.629-  53 1.62  37 1.63   6 3.43
 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 3.52
 169  0.136  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  0.637  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  0.636  0.679  0.373-  62 1.62  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 3.18
 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  0.032  0.152-  64 1.59  26 1.74   9 3.00
 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 1.74  12 2.97
 188  0.702  0.031  0.157-  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  0.296  0.350  0.477-  56 1.63  33 1.63   1 3.10
 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 3.17
 195  0.294  0.849  0.978-  34 1.63  59 1.63   4 3.05
 196  0.794  0.350  0.480-  60 1.62  37 1.63   5 3.07
 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 2.91
 199  0.794  0.849  0.978-  38 1.62  63 1.63   8 3.08
 200  0.206  0.151  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 3.05
 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 3.05
 204  0.706  0.151  0.022-  52 1.63  45 1.63  13 3.00
 205  0.709  0.151  0.524-  44 1.62  53 1.62  14 3.11
 206  0.706  0.651  0.022-  54 1.62  47 1.63  15 3.03
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.05
 208  0.403  0.102  0.403- 144 1.80 113 1.81  84 1.82 178 2.07  14 3.79   3 4.00   1 4.23

  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)
     0.431173091  0.357512074  0.358030334
     0.431355820  0.353135806  0.864854650
     0.442947292  0.843680908  0.362057167
     0.431258966  0.851550813  0.862723126
     0.929870706  0.351620697  0.361725993
     0.930593104  0.351544336  0.861300898
     0.921840471  0.847148439  0.364802269
     0.927284474  0.850655091  0.857696346
     0.067077235  0.150978561  0.135820425
     0.068211208  0.148209439  0.642376904
     0.065584317  0.637607841  0.132965721
     0.069567782  0.648289245  0.638731073
     0.572684140  0.149925448  0.137234715
     0.575521916  0.148859212  0.646396722
     0.569721356  0.646673666  0.136394746
     0.569899935  0.648669692  0.639352558
     0.392135625  0.086454685  0.896866234
     0.391026519  0.588467060  0.397265410
     0.391393899  0.588651446  0.897009203
     0.890916739  0.086570492  0.396620720
     0.891127166  0.087464800  0.897056339
     0.890712866  0.587250888  0.396843463
     0.890919878  0.587555101  0.896934570
     0.108747240  0.411259866  0.102393150
     0.109691147  0.413637880  0.603367619
     0.106926868  0.913706772  0.098879423
     0.108395929  0.911879996  0.604219969
     0.608669583  0.411993098  0.103603712
     0.609052776  0.411656470  0.603425969
     0.608588391  0.911650911  0.102959322
     0.608817822  0.912679189  0.602889004
     0.383056328  0.400882678  0.084665194
     0.383547100  0.402157673  0.585156538
     0.382406979  0.899487645  0.085628514
     0.382259855  0.901997856  0.583099253
     0.883023020  0.399625858  0.085325996
     0.884342841  0.400638013  0.586209893
     0.881775717  0.899919702  0.084953224
     0.883010432  0.899914694  0.586941946
     0.116849598  0.103666672  0.418270492
     0.116723881  0.099583569  0.913138035
     0.116576017  0.599085229  0.414633342
     0.116696834  0.599294849  0.914460412
     0.623842767  0.099456148  0.415596558
     0.617454692  0.099595867  0.914679228
     0.616934350  0.599685281  0.415540422
     0.616873763  0.600106727  0.914825699
     0.327948892  0.199576368  0.075248593
     0.324906824  0.202284022  0.584520647
     0.326911246  0.698211214  0.078010964
     0.327069470  0.699715512  0.577773790
     0.828028893  0.198135605  0.078437664
     0.831653215  0.199218319  0.579900934
     0.828085103  0.698181693  0.078234836
     0.827661233  0.697745095  0.578308900
     0.173098708  0.303016323  0.422213161
     0.172233619  0.301420615  0.921045532
     0.170929132  0.800973875  0.422897742
     0.172182574  0.800605970  0.921127845
     0.672363604  0.301134655  0.422793620
     0.672016962  0.301496781  0.922479478
     0.673141683  0.801180802  0.422411561
     0.671212928  0.801442203  0.921334501
     0.320089752  0.083443018  0.193003021
     0.321999214  0.084005976  0.700327273
     0.321983106  0.583127166  0.198797607
     0.323206222  0.585470979  0.699123390
     0.822103915  0.083114094  0.199433072
     0.822793482  0.083595403  0.700036168
     0.822717088  0.582976636  0.199081706
     0.822988393  0.582902523  0.699486260
     0.177599716  0.416665733  0.300444746
     0.177890213  0.416961430  0.800615003
     0.164076666  0.911806891  0.298045350
     0.177982436  0.916120437  0.801071092
     0.677004740  0.416292166  0.301582076
     0.676962938  0.416585657  0.801271568
     0.680034215  0.914363307  0.299576436
     0.677570456  0.916426074  0.800350631
     0.008810117  0.074125945  0.424428935
     0.009561788  0.075140302  0.923836056
     0.008935443  0.574702654  0.424005016
     0.009142665  0.574862462  0.924386023
     0.516142696  0.071807462  0.426590247
     0.510173225  0.074022149  0.925004230
     0.509168398  0.575736793  0.425187728
     0.509768375  0.576368437  0.925742259
     0.490879381  0.425611652  0.075392474
     0.490917219  0.424242034  0.575029081
     0.490433596  0.924815725  0.077270535
     0.489931747  0.924511658  0.573177721
     0.990523896  0.424026501  0.075027674
     0.991037169  0.425283953  0.574674276
     0.989247299  0.924812608  0.074567069
     0.990406572  0.924521860  0.576774547
     0.354955310  0.171933551  0.163888503
     0.350747231  0.177609426  0.674400974
     0.353561850  0.672417585  0.168000492
     0.354235912  0.675453790  0.668778062
     0.853792624  0.172161120  0.168409869
     0.856649584  0.172623250  0.669329440
     0.854164572  0.672409133  0.168331872
     0.854499450  0.671398064  0.667799159
     0.146318083  0.327663297  0.331687697
     0.146137328  0.327670155  0.831394373
     0.140755718  0.826414105  0.331431944
     0.145863752  0.827044227  0.831861311
     0.645691318  0.327479989  0.333233839
     0.645657838  0.327822466  0.832798714
     0.647132716  0.826509843  0.331881740
     0.645687814  0.827374060  0.831362721
     0.386304977  0.161451818  0.006538007
     0.380701172  0.155223302  0.514467362
     0.384520791  0.660617531  0.007958977
     0.384636134  0.660757972  0.507983323
     0.885677309  0.158669754  0.008811522
     0.887073461  0.158440538  0.508642099
     0.886303205  0.659253690  0.009032020
     0.884794413  0.659594810  0.507855910
     0.116027317  0.341863488  0.492278129
     0.115062686  0.340193771  0.991304017
     0.113948096  0.840314761  0.492458023
     0.114170415  0.839231688  0.990711472
     0.612497629  0.336405709  0.491574877
     0.614679174  0.339975168  0.992569523
     0.615002791  0.841086004  0.491432353
     0.613558988  0.840766574  0.990999005
     0.372647994  0.002407010  0.154889352
     0.374950666  0.006535025  0.651079170
     0.374222348  0.503770542  0.153498564
     0.375363425  0.506026280  0.652452962
     0.874252288  0.003232569  0.154501122
     0.874260797  0.002953737  0.655444476
     0.875348717  0.503529573  0.154051919
     0.875931599  0.503447178  0.655693719
     0.125387437  0.496440842  0.345311637
     0.125417499  0.496280057  0.845988759
     0.129483006  0.000795061  0.351045182
     0.125693619  0.996220739  0.845216821
     0.624632339  0.495906624  0.346842244
     0.624866225  0.496560131  0.845996075
     0.630787802  0.996577007  0.345754006
     0.626168212  0.996754776  0.845613641
     0.367257729  0.139706394  0.310322160
     0.373744634  0.135099160  0.815674495
     0.372796005  0.636875356  0.315112390
     0.373813683  0.637508973  0.815174931
     0.872041375  0.135980155  0.315653662
     0.871984907  0.137058190  0.816127077
     0.872878187  0.636398266  0.315335069
     0.872255304  0.636868308  0.815705279
     0.127487037  0.362775548  0.184271777
     0.127970126  0.364158448  0.684463101
     0.129253762  0.867742353  0.184638615
     0.127982611  0.862372534  0.684889592
     0.626403805  0.363086884  0.185416679
     0.626373502  0.362499104  0.684916944
     0.628474041  0.861461343  0.183672263
     0.626900003  0.863537494  0.684129308
     0.364079606  0.321494002  0.127494253
     0.363890837  0.323297731  0.628936988
     0.362421326  0.820603194  0.128885942
     0.360565208  0.821633005  0.624281873
     0.864469903  0.320268811  0.128225175
     0.867492196  0.321029965  0.629113539
     0.865133496  0.820509849  0.128049693
     0.863639739  0.819956692  0.628940421
     0.137018398  0.180602621  0.373667945
     0.135562088  0.179115751  0.870361045
     0.136739194  0.679725087  0.372748904
     0.136374800  0.678824496  0.871860833
     0.637304833  0.178750568  0.372508093
     0.635564314  0.179232500  0.871937420
     0.636494233  0.679256201  0.372962689
     0.635446179  0.679434830  0.871861221
     0.298025356  0.468748776  0.343625127
     0.298259960  0.469177176  0.844002859
     0.292885258  0.959043277  0.336782584
     0.298448927  0.967493827  0.844710555
     0.797339026  0.467996602  0.344176791
     0.797346068  0.468291458  0.843797528
     0.800419889  0.965397656  0.342745112
     0.798041683  0.967715885  0.843074190
     0.200087588  0.032499432  0.151921898
     0.201859387  0.030847321  0.656658198
     0.201590551  0.531301042  0.156182043
     0.202884449  0.533120173  0.656326065
     0.701724486  0.031225904  0.156556638
     0.702111600  0.032358131  0.656008240
     0.702409991  0.531129246  0.156368313
     0.702583712  0.530301252  0.655334506
     0.295509933  0.349662460  0.477388366
     0.294709350  0.349262199  0.977111429
     0.293590251  0.853410329  0.475102322
     0.294470382  0.849357038  0.978279362
     0.794378763  0.349659915  0.479550691
     0.794438710  0.348951279  0.978132649
     0.795241165  0.849259424  0.478963709
     0.793514454  0.849276743  0.977902021
     0.205658784  0.151361276  0.020475711
     0.203322180  0.153951274  0.526104196
     0.204506772  0.650344072  0.022404930
     0.204639053  0.650100166  0.522027269
     0.705770295  0.150704845  0.022177308
     0.709494887  0.151327456  0.523563793
     0.705881023  0.650890135  0.022003474
     0.705184148  0.650226251  0.522880347
     0.402524802  0.101884207  0.402845651

  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 =    1124.0000    total number of electrons
   NUPDOWN=       6.0000    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     =   1.176198  2.222691 18.822854  1.383441
  Thomas-Fermi vector in A             =   2.312565

 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          118
 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) 
   0.43117309  0.35751207  0.35803033
   0.43135582  0.35313581  0.86485465
   0.44294729  0.84368091  0.36205717
   0.43125897  0.85155081  0.86272313
   0.92987071  0.35162070  0.36172599
   0.93059310  0.35154434  0.86130090
   0.92184047  0.84714844  0.36480227
   0.92728447  0.85065509  0.85769635
   0.06707723  0.15097856  0.13582043
   0.06821121  0.14820944  0.64237690
   0.06558432  0.63760784  0.13296572
   0.06956778  0.64828924  0.63873107
   0.57268414  0.14992545  0.13723471
   0.57552192  0.14885921  0.64639672
   0.56972136  0.64667367  0.13639475
   0.56989994  0.64866969  0.63935256
   0.39213562  0.08645469  0.89686623
   0.39102652  0.58846706  0.39726541
   0.39139390  0.58865145  0.89700920
   0.89091674  0.08657049  0.39662072
   0.89112717  0.08746480  0.89705634
   0.89071287  0.58725089  0.39684346
   0.89091988  0.58755510  0.89693457
   0.10874724  0.41125987  0.10239315
   0.10969115  0.41363788  0.60336762
   0.10692687  0.91370677  0.09887942
   0.10839593  0.91188000  0.60421997
   0.60866958  0.41199310  0.10360371
   0.60905278  0.41165647  0.60342597
   0.60858839  0.91165091  0.10295932
   0.60881782  0.91267919  0.60288900
   0.38305633  0.40088268  0.08466519
   0.38354710  0.40215767  0.58515654
   0.38240698  0.89948764  0.08562851
   0.38225985  0.90199786  0.58309925
   0.88302302  0.39962586  0.08532600
   0.88434284  0.40063801  0.58620989
   0.88177572  0.89991970  0.08495322
   0.88301043  0.89991469  0.58694195
   0.11684960  0.10366667  0.41827049
   0.11672388  0.09958357  0.91313803
   0.11657602  0.59908523  0.41463334
   0.11669683  0.59929485  0.91446041
   0.62384277  0.09945615  0.41559656
   0.61745469  0.09959587  0.91467923
   0.61693435  0.59968528  0.41554042
   0.61687376  0.60010673  0.91482570
   0.32794889  0.19957637  0.07524859
   0.32490682  0.20228402  0.58452065
   0.32691125  0.69821121  0.07801096
   0.32706947  0.69971551  0.57777379
   0.82802889  0.19813560  0.07843766
   0.83165321  0.19921832  0.57990093
   0.82808510  0.69818169  0.07823484
   0.82766123  0.69774510  0.57830890
   0.17309871  0.30301632  0.42221316
   0.17223362  0.30142062  0.92104553
   0.17092913  0.80097388  0.42289774
   0.17218257  0.80060597  0.92112784
   0.67236360  0.30113466  0.42279362
   0.67201696  0.30149678  0.92247948
   0.67314168  0.80118080  0.42241156
   0.67121293  0.80144220  0.92133450
   0.32008975  0.08344302  0.19300302
   0.32199921  0.08400598  0.70032727
   0.32198311  0.58312717  0.19879761
   0.32320622  0.58547098  0.69912339
   0.82210392  0.08311409  0.19943307
   0.82279348  0.08359540  0.70003617
   0.82271709  0.58297664  0.19908171
   0.82298839  0.58290252  0.69948626
   0.17759972  0.41666573  0.30044475
   0.17789021  0.41696143  0.80061500
   0.16407667  0.91180689  0.29804535
   0.17798244  0.91612044  0.80107109
   0.67700474  0.41629217  0.30158208
   0.67696294  0.41658566  0.80127157
   0.68003422  0.91436331  0.29957644
   0.67757046  0.91642607  0.80035063
   0.00881012  0.07412594  0.42442893
   0.00956179  0.07514030  0.92383606
   0.00893544  0.57470265  0.42400502
   0.00914267  0.57486246  0.92438602
   0.51614270  0.07180746  0.42659025
   0.51017323  0.07402215  0.92500423
   0.50916840  0.57573679  0.42518773
   0.50976838  0.57636844  0.92574226
   0.49087938  0.42561165  0.07539247
   0.49091722  0.42424203  0.57502908
   0.49043360  0.92481573  0.07727053
   0.48993175  0.92451166  0.57317772
   0.99052390  0.42402650  0.07502767
   0.99103717  0.42528395  0.57467428
   0.98924730  0.92481261  0.07456707
   0.99040657  0.92452186  0.57677455
   0.35495531  0.17193355  0.16388850
   0.35074723  0.17760943  0.67440097
   0.35356185  0.67241758  0.16800049
   0.35423591  0.67545379  0.66877806
   0.85379262  0.17216112  0.16840987
   0.85664958  0.17262325  0.66932944
   0.85416457  0.67240913  0.16833187
   0.85449945  0.67139806  0.66779916
   0.14631808  0.32766330  0.33168770
   0.14613733  0.32767015  0.83139437
   0.14075572  0.82641410  0.33143194
   0.14586375  0.82704423  0.83186131
   0.64569132  0.32747999  0.33323384
   0.64565784  0.32782247  0.83279871
   0.64713272  0.82650984  0.33188174
   0.64568781  0.82737406  0.83136272
   0.38630498  0.16145182  0.00653801
   0.38070117  0.15522330  0.51446736
   0.38452079  0.66061753  0.00795898
   0.38463613  0.66075797  0.50798332
   0.88567731  0.15866975  0.00881152
   0.88707346  0.15844054  0.50864210
   0.88630320  0.65925369  0.00903202
   0.88479441  0.65959481  0.50785591
   0.11602732  0.34186349  0.49227813
   0.11506269  0.34019377  0.99130402
   0.11394810  0.84031476  0.49245802
   0.11417042  0.83923169  0.99071147
   0.61249763  0.33640571  0.49157488
   0.61467917  0.33997517  0.99256952
   0.61500279  0.84108600  0.49143235
   0.61355899  0.84076657  0.99099901
   0.37264799  0.00240701  0.15488935
   0.37495067  0.00653503  0.65107917
   0.37422235  0.50377054  0.15349856
   0.37536342  0.50602628  0.65245296
   0.87425229  0.00323257  0.15450112
   0.87426080  0.00295374  0.65544448
   0.87534872  0.50352957  0.15405192
   0.87593160  0.50344718  0.65569372
   0.12538744  0.49644084  0.34531164
   0.12541750  0.49628006  0.84598876
   0.12948301  0.00079506  0.35104518
   0.12569362  0.99622074  0.84521682
   0.62463234  0.49590662  0.34684224
   0.62486622  0.49656013  0.84599608
   0.63078780  0.99657701  0.34575401
   0.62616821  0.99675478  0.84561364
   0.36725773  0.13970639  0.31032216
   0.37374463  0.13509916  0.81567450
   0.37279600  0.63687536  0.31511239
   0.37381368  0.63750897  0.81517493
   0.87204137  0.13598015  0.31565366
   0.87198491  0.13705819  0.81612708
   0.87287819  0.63639827  0.31533507
   0.87225530  0.63686831  0.81570528
   0.12748704  0.36277555  0.18427178
   0.12797013  0.36415845  0.68446310
   0.12925376  0.86774235  0.18463861
   0.12798261  0.86237253  0.68488959
   0.62640380  0.36308688  0.18541668
   0.62637350  0.36249910  0.68491694
   0.62847404  0.86146134  0.18367226
   0.62690000  0.86353749  0.68412931
   0.36407961  0.32149400  0.12749425
   0.36389084  0.32329773  0.62893699
   0.36242133  0.82060319  0.12888594
   0.36056521  0.82163300  0.62428187
   0.86446990  0.32026881  0.12822517
   0.86749220  0.32102997  0.62911354
   0.86513350  0.82050985  0.12804969
   0.86363974  0.81995669  0.62894042
   0.13701840  0.18060262  0.37366795
   0.13556209  0.17911575  0.87036105
   0.13673919  0.67972509  0.37274890
   0.13637480  0.67882450  0.87186083
   0.63730483  0.17875057  0.37250809
   0.63556431  0.17923250  0.87193742
   0.63649423  0.67925620  0.37296269
   0.63544618  0.67943483  0.87186122
   0.29802536  0.46874878  0.34362513
   0.29825996  0.46917718  0.84400286
   0.29288526  0.95904328  0.33678258
   0.29844893  0.96749383  0.84471056
   0.79733903  0.46799660  0.34417679
   0.79734607  0.46829146  0.84379753
   0.80041989  0.96539766  0.34274511
   0.79804168  0.96771588  0.84307419
   0.20008759  0.03249943  0.15192190
   0.20185939  0.03084732  0.65665820
   0.20159055  0.53130104  0.15618204
   0.20288445  0.53312017  0.65632607
   0.70172449  0.03122590  0.15655664
   0.70211160  0.03235813  0.65600824
   0.70240999  0.53112925  0.15636831
   0.70258371  0.53030125  0.65533451
   0.29550993  0.34966246  0.47738837
   0.29470935  0.34926220  0.97711143
   0.29359025  0.85341033  0.47510232
   0.29447038  0.84935704  0.97827936
   0.79437876  0.34965991  0.47955069
   0.79443871  0.34895128  0.97813265
   0.79524116  0.84925942  0.47896371
   0.79351445  0.84927674  0.97790202
   0.20565878  0.15136128  0.02047571
   0.20332218  0.15395127  0.52610420
   0.20450677  0.65034407  0.02240493
   0.20463905  0.65010017  0.52202727
   0.70577029  0.15070485  0.02217731
   0.70949489  0.15132746  0.52356379
   0.70588102  0.65089013  0.02200347
   0.70518415  0.65022625  0.52288035
   0.40252480  0.10188421  0.40284565

 position of ions in cartesian coordinates  (Angst):
   3.60833144  2.76139832  4.92568332
   1.61529393 -1.00525813 11.89843351
   2.01380257 10.04229984  4.98108338
  -0.17281895  6.50475225 11.86910859
  10.92109364  2.64582644  4.97652718
   8.94924688 -1.00323871 11.84954196
   9.00648261 10.07439472  5.01884975
   7.11741984  6.52798943 11.79995153
  -0.10010468  1.27843135  1.86858023
  -2.08393141 -2.46210338  8.83764558
  -1.86335162  8.61650567  1.82930599
  -3.85073693  5.08399738  8.78748724
   7.30551082  1.25226897  1.88803763
   5.33017168 -2.48168592  8.89294914
   5.47628780  8.72778558  1.87648158
   3.47558358  5.08517989  8.79603746
   1.87416004 -5.24897406 12.33884011
   2.03260901  5.94767007  5.46546875
   0.05395160  2.30129243 12.34080705
  11.16654347 -1.59441898  5.45659929
   9.18028396 -5.23517357 12.34145553
   9.35935981  5.93246411  5.45966372
   7.37654292  2.28535215 12.33978027
  -0.29441071  5.43625354  1.40869693
  -2.27740679  1.81387406  8.30096652
  -2.11681025 13.01698271  1.36035603
  -4.09429604  9.29949640  8.31269291
   7.02229729  5.43843925  1.42535150
   5.04543669  1.78365441  8.30176929
   5.22403549 12.95627804  1.41648616
   3.23957984  9.32123226  8.29438187
   3.83211134  5.40966663  1.16480056
   1.84836674  1.77422935  8.05042346
   2.02293713 12.89993467  1.17805366
   0.03738621  9.30512738  8.02211989
  11.15881856  5.38594318  1.17389169
   9.18660875  1.74368725  8.06491522
   9.34010376 12.91136233  1.16876320
   7.36592582  9.24574429  8.07498661
  -0.32148978 -1.49543883  5.75445092
  -2.27264823 -5.17037823 12.56270310
  -2.09542391  5.98050940  5.70441201
  -4.07811502  2.33390311 12.58089601
   7.13203271 -1.53922543  5.71766367
   5.05718868 -5.18144717 12.58390641
   5.22935570  5.98290859  5.71689137
   3.24539427  2.34344362 12.58592151
   3.78717763  2.45147315  1.03524954
   1.71166609 -1.22653899  8.04167504
   1.96506698  9.92905372  1.07325349
  -0.02148419  6.30238404  7.94885362
  11.10617324  2.40652229  1.07912391
   9.16517216 -1.23890326  7.97811829
   9.30677356  9.92697510  1.07633345
   7.31744972  6.26884836  7.95621553
  -0.23105767  1.47330413  5.80869308
  -2.21774281 -2.19318475 12.67149229
  -2.05906602  8.95587265  5.81811135
  -4.01674540  5.31224348 12.67262471
   7.08793722  1.44077178  5.81667888
   5.09840875 -2.20251021 12.69122012
   5.29982445  8.96253424  5.81142261
   3.29050774  5.32330853 12.67546783
   3.62297496 -0.15462043  2.65528272
   1.63546124 -3.85065847  9.63491090
   1.82799167  7.31659667  2.73500306
  -0.14821616  3.69843968  9.61834821
  10.95343990 -0.20651882  2.74374560
   8.97502289 -3.85470642  9.63090595
   9.16345064  7.31225872  2.73891161
   7.18169429  3.65716925  9.62334047
  -0.09117647  4.07135809  4.13343657
  -2.07305373  0.42354014 11.01464203
  -2.06313633 11.53409707  4.10042634
  -3.87134588  7.92584285 11.02091678
   7.22222951  4.05743610  4.14908364
   5.23739988  0.41309554 11.02367487
   5.48065807 11.56135671  4.12149059
   3.44966798  7.93569942 11.01100487
  -1.82237504 -1.98459888  5.83917709
  -3.79705551 -5.61603822 12.70988354
  -3.62179583  5.54544706  5.83334494
  -5.60524008  1.89404690 12.71744983
   5.61011534 -2.03524288  5.86891184
   3.53658451 -5.64138144 12.72595497
   3.69848955  5.55236074  5.84961636
   1.71841128  1.90678829 12.73610856
   5.35951632  5.84921507  1.03722902
   3.38205342  2.18025323  7.91109268
   3.54753620 13.34181213  1.06306687
   1.57313002  9.71610491  7.88562217
  12.68675640  5.82804364  1.03221020
  10.70675725  2.19851090  7.90621137
  10.86618804 13.36150608  1.02587332
   8.89106578  9.68999413  7.93510632
   3.93060643  1.38856799  2.25473316
   1.82239850 -2.25386990  9.27822398
   2.09126631  8.88409902  2.31130478
   0.10272766  5.27305424  9.20086549
  11.22009951  1.35897464  2.31693687
   9.27224913 -2.29181226  9.20845119
   9.42410285  8.88155218  2.31586381
   7.45037237  5.21921808  9.18739801
  -0.35290493  2.50493051  4.56326853
  -2.33880610 -1.14384551 11.43809617
  -2.22974472 10.00629322  4.55974996
  -4.14327510  6.36161183 11.44452018
   6.95772759  2.49088419  4.58453993
   4.97333803 -1.15180984 11.45741672
   5.18684312 10.00444836  4.56593811
   3.18022920  6.37021211 11.43766072
   5.05213990  2.37993873  0.08994812
   2.97661193 -1.42263817  7.07790112
   3.22250370  9.87529670  0.10949743
   1.23919862  6.22620967  6.98869550
  12.36923239  2.32150478  0.12122651
  10.40679235 -1.33172571  6.99775875
  10.57456166  9.84695382  0.12426006
   8.57150363  6.20965009  6.98694258
  -1.48517634  1.54581441  6.77262774
  -3.47382130 -2.12320037 13.63808928
  -3.31163619  9.03949204  6.77510266
  -5.28193893  5.38493874 13.62993721
   5.81085121  1.46888338  6.76295258
   3.84161591 -2.13572818 13.65549977
   4.03039962  9.05857838  6.76099177
   2.02772497  5.40591857 13.63389301
   4.83611813 -1.09481542  2.13092531
   2.88571497 -4.65594316  8.95736898
   3.05892981  6.45412176  2.11179123
   1.08728002  2.84465432  8.97626924
  12.18348039 -1.07956697  2.12558414
  10.19647291 -4.74166905  9.01742566
  10.39939460  6.44645780  2.11940412
   8.41732250  2.78220936  9.02085468
  -1.32151176  4.94328118  4.75070297
  -3.30757204  1.28489815 11.63888175
   0.50091500 -2.55139168  4.82958351
  -5.10111160  8.80792169 11.62826163
   5.98856614  4.92407183  4.77176064
   4.00860475  1.28905608 11.63898240
   4.27978952 12.46037718  4.75678896
   2.22763418  8.81305416 11.63372098
   3.64575369 -0.16528222  4.26932732
   1.75174988 -3.92466314 11.22182640
   1.91721570  7.27544899  4.33522999
  -0.05479753  3.63349874 11.21495354
  11.03338925 -0.26024289  4.34267667
   9.04240783 -3.89851083 11.22805289
   9.24454536  7.26664919  4.33829355
   7.24786505  3.61999271 11.22224991
  -0.17019327  4.10933512  2.53516066
  -2.15324835  0.47771113  9.41665596
  -1.96451687 11.69961885  2.54020752
  -3.94918791  7.96602162  9.42252351
   7.13356259  4.10565643  2.55091190
   5.15282653  0.44944632  9.42289981
   5.37580854 11.61223043  2.52691271
   3.35906386  7.98909023  9.41206373
   3.67004811  3.90319465  1.75403103
   1.67066764  0.26876061  8.65274289
   1.84257629 11.39791653  1.77317751
  -0.15444591  7.79599946  8.58869910
  11.00256919  3.87943477  1.76408685
   9.05618788  0.23337204  8.65517184
   9.21125732 11.40261927  1.76167262
   7.20343767  7.73677657  8.65279013
  -0.12608928 -0.01289734  5.14082130
  -2.11333786 -3.66212862 11.97418898
  -1.92423385  7.49889719  5.12817738
  -3.90719665  3.84081914 11.99482265
   7.21467202 -0.03227655  5.12486437
   5.20530903 -3.67188388 11.99587631
   5.39830872  7.49028570  5.13111857
   3.40228978  3.84999363 11.99482799
   1.31416684  4.53920281  4.72750043
  -0.66983065  0.89186526 11.61156028
  -0.49988767 11.96150880  4.63336259
  -2.46467009  8.37966459 11.62129657
   8.62992246  4.52386442  4.73509007
   6.64607639  0.88004644 11.60873539
   6.88923942 12.01351816  4.71539341
   4.86034920  8.39495239 11.59878390
   2.21140031 -0.62066050  2.09009989
   0.24011882 -4.33110823  9.03412372
   0.41996608  6.84849082  2.14870979
  -1.55259364  3.22377164  9.02955433
   9.54686550 -0.67365305  2.15386336
   7.56624298 -4.30364483  9.02518178
   7.75714191  6.84454745  2.15127244
   5.78237972  3.18862517  9.01591273
   1.17535299  1.77180978  6.56777844
  -0.81822774 -1.88320756 13.44283154
  -0.65805963  9.36313636  6.53632769
  -2.62756781  5.62796894 13.45889964
   8.47549912  1.75598212  6.59752713
   6.50016512 -1.89533972 13.45688121
   6.69104369  9.27252503  6.58945158
   4.68550513  5.62951695 13.45370828
   2.38659562  2.12643804  0.28169922
   0.33630384 -1.52673776  7.23799750
   0.56486282  9.61533428  0.30824090
  -1.41521432  5.96340347  7.18190825
   9.70913139  2.10414243  0.30510933
   7.77156123 -1.54764082  7.20304732
   7.90991398  9.62647664  0.30271777
   5.91422291  5.95907015  7.19364467
   3.93145609 -1.40960814  5.54224019



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


 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   :      20742.33 KBytes
  max/ min on nodes  :       1240.26        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   :      11339.56 KBytes
  max/ min on nodes  :        733.07        156.16

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

 total amount of memory used by VASP MPI-rank0   126465. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25736. kBytes
   fftplans  :       3797. kBytes
   grid      :       9406. kBytes
   one-center:        279. kBytes
   HF        :        259. kBytes
   wavefun   :      56988. kBytes

     INWAV:  cpu time      7.4672: real time     16.4815
 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      0.0138: real time      0.0138


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




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


    POTLOK:  cpu time      0.2003: real time      0.2015
    SETDIJ:  cpu time      2.6907: real time      2.7030
    TRIAL :  cpu time    283.0770: real time    284.6211
    CORREC:  cpu time    269.3385: real time    270.4883
    CHARGE:  cpu time      0.1667: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time    555.4857: real time    558.1957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095808E+04  (-0.7755208E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134449 magnetization       3.8416309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83715323
  -Hartree energ DENC   =    -27090.69403851
  -exchange      EXHF   =      4801.95538345
  -V(xc)+E(xc)   XCENC  =      1967.21864067
  PAW double counting   =    319002.05327516  -318124.53081719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75073283
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80772339 eV

  energy without entropy =    -2095.80772339  energy(sigma->0) =    -2095.80772339
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1811: real time      0.1820
    SETDIJ:  cpu time      2.6928: real time      2.7038
    TRIAL :  cpu time    266.9467: real time    268.1950
    CORREC:  cpu time    268.3616: real time    269.5850
    CHARGE:  cpu time      0.1682: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    538.3518: real time    540.8390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7834028E-05  (-0.4151731E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134496 magnetization       3.8416243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83715323
  -Hartree energ DENC   =    -27090.68553985
  -exchange      EXHF   =      4801.95508540
  -V(xc)+E(xc)   XCENC  =      1967.21846580
  PAW double counting   =    319002.03174433  -318124.50957389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75847888
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80773122 eV

  energy without entropy =    -2095.80773122  energy(sigma->0) =    -2095.80773122
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1969: real time      0.1982
    SETDIJ:  cpu time      2.6877: real time      2.6990
    TRIAL :  cpu time    266.3592: real time    267.5816
    CORREC:  cpu time    268.8452: real time    270.0557
    CHARGE:  cpu time      0.1681: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    538.2581: real time    540.7170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4152031E-05  (-0.9191884E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134452 magnetization       3.8416176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83715323
  -Hartree energ DENC   =    -27090.68884362
  -exchange      EXHF   =      4801.95543026
  -V(xc)+E(xc)   XCENC  =      1967.21860906
  PAW double counting   =    319002.13952497  -318124.61726194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75575998
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80773538 eV

  energy without entropy =    -2095.80773538  energy(sigma->0) =    -2095.80773538
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1826: real time      0.1835
    SETDIJ:  cpu time      2.6847: real time      2.6956
    TRIAL :  cpu time    336.4328: real time    338.0372
    CORREC:  cpu time    279.2360: real time    280.5229
    EDDIAG:  cpu time    271.2965: real time    272.5726
    CHARGE:  cpu time      0.1721: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    890.0057: real time    894.1985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9182486E-06  (-0.1953668E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134447 magnetization       3.8416160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83715323
  -Hartree energ DENC   =    -27090.68969072
  -exchange      EXHF   =      4801.95535963
  -V(xc)+E(xc)   XCENC  =      1967.21860409
  PAW double counting   =    319002.09075865  -318124.56841086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75498770
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80773629 eV

  energy without entropy =    -2095.80773629  energy(sigma->0) =    -2095.80773629
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9744


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2614       2  -5.0764       3  -5.3602       4  -5.0952       5  -5.1311
       6  -5.1149       7  -5.2072       8  -5.1467       9  -5.1569      10  -5.1605
      11  -5.3112      12  -5.0883      13  -5.1556      14  -5.2603      15  -5.1185
      16  -5.1330      17 -70.6341      18 -70.7540      19 -70.6933      20 -70.7542
      21 -70.7035      22 -70.7081      23 -70.6919      24 -70.7338      25 -70.6881
      26 -71.1079      27 -70.7601      28 -70.6997      29 -70.7421      30 -70.7489
      31 -70.8144      32 -81.9550      33 -82.0561      34 -82.0765      35 -82.1313
      36 -81.9643      37 -81.9645      38 -82.0109      39 -82.0027      40 -82.3123
      41 -81.9623      42 -82.0256      43 -81.9479      44 -82.1586      45 -81.9409
      46 -81.9852      47 -81.9336      48 -81.9593      49 -82.2698      50 -81.9813
      51 -81.9917      52 -81.9483      53 -81.9775      54 -81.9606      55 -81.9453
      56 -82.0243      57 -81.9420      58 -82.3288      59 -82.0042      60 -82.0497
      61 -81.9293      62 -82.0438      63 -81.9359      64 -81.9671      65 -81.6652
      66 -81.6537      67 -81.6203      68 -81.6207      69 -81.6484      70 -81.6144
      71 -81.5897      72 -81.6488      73 -81.5615      74 -82.9770      75 -81.6095
      76 -81.6325      77 -81.5986      78 -81.7033      79 -81.5996      80 -63.5667
      81 -63.3887      82 -63.4130      83 -63.3863      84 -64.0395      85 -63.3794
      86 -63.4304      87 -63.3536      88 -63.3866      89 -63.4467      90 -63.4523
      91 -63.5140      92 -63.4149      93 -63.3733      94 -63.5560      95 -63.4429
      96 -64.4193      97 -64.3844      98 -64.2651      99 -64.2248     100 -64.2220
     101 -64.2658     102 -64.2288     103 -64.2054     104 -64.2705     105 -64.1868
     106 -65.1198     107 -64.2336     108 -64.2666     109 -64.2082     110 -64.3394
     111 -64.2023     112 -63.3050     113 -64.1662     114 -63.3019     115 -63.3249
     116 -63.3054     117 -63.3546     118 -63.3037     119 -63.2949     120 -63.3280
     121 -63.2997     122 -63.5084     123 -63.4587     124 -63.4103     125 -63.2676
     126 -63.4182     127 -63.2907     128 -64.3797     129 -64.2221     130 -64.1297
     131 -64.1518     132 -64.1294     133 -64.1501     134 -64.1185     135 -64.0887
     136 -64.1503     137 -64.0713     138 -65.0154     139 -64.1087     140 -64.1347
     141 -64.0809     142 -64.2881     143 -64.0875     144 -64.0090     145 -63.0760
     146 -63.1536     147 -63.0575     148 -63.1089     149 -63.0755     150 -63.0930
     151 -63.0511     152 -63.1105     153 -63.0338     154 -64.3106     155 -63.0862
     156 -63.0812     157 -63.0882     158 -63.1500     159 -63.0940     160 -64.1397
     161 -64.3413     162 -64.1974     163 -64.1870     164 -64.1019     165 -64.1365
     166 -64.1473     167 -64.1291     168 -64.3157     169 -64.1026     170 -64.3135
     171 -64.1263     172 -64.2776     173 -64.1022     174 -64.1601     175 -64.0767
     176 -63.1179     177 -63.0213     178 -66.9599     179 -63.0747     180 -63.0774
     181 -63.0452     182 -63.1680     183 -63.0595     184 -63.4334     185 -63.1366
     186 -63.1199     187 -63.0473     188 -63.0744     189 -63.1404     190 -63.0568
     191 -63.0828     192 -64.2690     193 -64.1883     194 -64.4640     195 -64.2672
     196 -64.2396     197 -64.1691     198 -64.2878     199 -64.2019     200 -64.2129
     201 -64.5243     202 -64.2077     203 -64.2107     204 -64.1872     205 -64.3164
     206 -64.1818     207 -64.1938     208 -42.8623



 E-fermi :  -1.4948     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4947859723

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7560      1.00000
      2     -23.8551      1.00000
      3     -23.7344      1.00000
      4     -23.7226      1.00000
      5     -23.6975      1.00000
      6     -23.6182      1.00000
      7     -23.5655      1.00000
      8     -23.5338      1.00000
      9     -23.4846      1.00000
     10     -23.4757      1.00000
     11     -23.3458      1.00000
     12     -23.3326      1.00000
     13     -23.2877      1.00000
     14     -23.2376      1.00000
     15     -23.2110      1.00000
     16     -23.2042      1.00000
     17     -23.1881      1.00000
     18     -23.1581      1.00000
     19     -23.0655      1.00000
     20     -23.0304      1.00000
     21     -22.9928      1.00000
     22     -22.9825      1.00000
     23     -22.9622      1.00000
     24     -22.9410      1.00000
     25     -22.9344      1.00000
     26     -22.9156      1.00000
     27     -22.9061      1.00000
     28     -22.8774      1.00000
     29     -22.8592      1.00000
     30     -22.7052      1.00000
     31     -22.6011      1.00000
     32     -22.5844      1.00000
     33     -22.5492      1.00000
     34     -22.4669      1.00000
     35     -22.4549      1.00000
     36     -22.3766      1.00000
     37     -22.3620      1.00000
     38     -22.3280      1.00000
     39     -22.3034      1.00000
     40     -22.2847      1.00000
     41     -22.2738      1.00000
     42     -22.2674      1.00000
     43     -22.2596      1.00000
     44     -22.2224      1.00000
     45     -22.1941      1.00000
     46     -22.1280      1.00000
     47     -22.1150      1.00000
     48     -21.9634      1.00000
     49     -21.9035      1.00000
     50     -21.8805      1.00000
     51     -21.8631      1.00000
     52     -21.8532      1.00000
     53     -21.8524      1.00000
     54     -21.8454      1.00000
     55     -21.7984      1.00000
     56     -21.7966      1.00000
     57     -21.7743      1.00000
     58     -21.7676      1.00000
     59     -21.7621      1.00000
     60     -21.7541      1.00000
     61     -21.7499      1.00000
     62     -21.7482      1.00000
     63     -21.7430      1.00000
     64     -21.7344      1.00000
     65     -21.7274      1.00000
     66     -21.7201      1.00000
     67     -21.7139      1.00000
     68     -21.7060      1.00000
     69     -21.6721      1.00000
     70     -21.6189      1.00000
     71     -21.4928      1.00000
     72     -21.4848      1.00000
     73     -21.4624      1.00000
     74     -21.4166      1.00000
     75     -21.4060      1.00000
     76     -21.3826      1.00000
     77     -21.3652      1.00000
     78     -21.3489      1.00000
     79     -21.3307      1.00000
     80     -21.3203      1.00000
     81     -21.3028      1.00000
     82     -21.2951      1.00000
     83     -21.2771      1.00000
     84     -21.2624      1.00000
     85     -21.2011      1.00000
     86     -21.1658      1.00000
     87     -21.1024      1.00000
     88     -21.0846      1.00000
     89     -21.0802      1.00000
     90     -21.0743      1.00000
     91     -21.0576      1.00000
     92     -21.0471      1.00000
     93     -21.0360      1.00000
     94     -21.0034      1.00000
     95     -20.9997      1.00000
     96     -20.9882      1.00000
     97     -20.9813      1.00000
     98     -20.9617      1.00000
     99     -20.9602      1.00000
    100     -20.9413      1.00000
    101     -20.9339      1.00000
    102     -20.9272      1.00000
    103     -20.9177      1.00000
    104     -20.9086      1.00000
    105     -20.9030      1.00000
    106     -20.8963      1.00000
    107     -20.8862      1.00000
    108     -20.8732      1.00000
    109     -20.8706      1.00000
    110     -20.8670      1.00000
    111     -20.8609      1.00000
    112     -20.8561      1.00000
    113     -20.8252      1.00000
    114     -20.8162      1.00000
    115     -20.7324      1.00000
    116     -20.7176      1.00000
    117     -20.7110      1.00000
    118     -20.6916      1.00000
    119     -20.6677      1.00000
    120     -20.6589      1.00000
    121     -20.6348      1.00000
    122     -20.5474      1.00000
    123     -20.5428      1.00000
    124     -20.5293      1.00000
    125     -20.5098      1.00000
    126     -20.4961      1.00000
    127     -20.4839      1.00000
    128     -20.4568      1.00000
    129     -13.6547      1.00000
    130     -13.6048      1.00000
    131     -13.5942      1.00000
    132     -13.5880      1.00000
    133     -13.5622      1.00000
    134     -13.5421      1.00000
    135     -13.5344      1.00000
    136     -13.5216      1.00000
    137     -13.5108      1.00000
    138     -13.5103      1.00000
    139     -13.5076      1.00000
    140     -13.4776      1.00000
    141     -13.4683      1.00000
    142     -13.4649      1.00000
    143     -13.4408      1.00000
    144     -13.4405      1.00000
    145     -13.4357      1.00000
    146     -13.4302      1.00000
    147     -13.4140      1.00000
    148     -13.4127      1.00000
    149     -13.4111      1.00000
    150     -13.4104      1.00000
    151     -13.4088      1.00000
    152     -13.4066      1.00000
    153     -13.3999      1.00000
    154     -13.3962      1.00000
    155     -13.3944      1.00000
    156     -13.3823      1.00000
    157     -13.3821      1.00000
    158     -13.3765      1.00000
    159     -13.3755      1.00000
    160     -13.3704      1.00000
    161     -13.3683      1.00000
    162     -13.3652      1.00000
    163     -13.3641      1.00000
    164     -13.3559      1.00000
    165     -13.3549      1.00000
    166     -13.3538      1.00000
    167     -13.3463      1.00000
    168     -13.3418      1.00000
    169     -13.3368      1.00000
    170     -13.3361      1.00000
    171     -13.3351      1.00000
    172     -13.3232      1.00000
    173     -13.3174      1.00000
    174     -13.3010      1.00000
    175     -13.2929      1.00000
    176     -13.2841      1.00000
    177     -11.7518      1.00000
    178     -11.4756      1.00000
    179     -11.4039      1.00000
    180     -11.2898      1.00000
    181     -11.1299      1.00000
    182     -11.0520      1.00000
    183     -10.8971      1.00000
    184     -10.8794      1.00000
    185     -10.7971      1.00000
    186     -10.7481      1.00000
    187     -10.7319      1.00000
    188     -10.6745      1.00000
    189     -10.6176      1.00000
    190     -10.5967      1.00000
    191     -10.5677      1.00000
    192     -10.4718      1.00000
    193     -10.3254      1.00000
    194     -10.1875      1.00000
    195     -10.1447      1.00000
    196     -10.0969      1.00000
    197     -10.0814      1.00000
    198     -10.0101      1.00000
    199     -10.0030      1.00000
    200      -9.9523      1.00000
    201      -9.8757      1.00000
    202      -9.8465      1.00000
    203      -9.8267      1.00000
    204      -9.7598      1.00000
    205      -9.7030      1.00000
    206      -9.6155      1.00000
    207      -9.5152      1.00000
    208      -9.3499      1.00000
    209      -9.2941      1.00000
    210      -9.2160      1.00000
    211      -9.0610      1.00000
    212      -8.9763      1.00000
    213      -8.9108      1.00000
    214      -8.8715      1.00000
    215      -8.8383      1.00000
    216      -8.8248      1.00000
    217      -8.8136      1.00000
    218      -8.7797      1.00000
    219      -8.7552      1.00000
    220      -8.7534      1.00000
    221      -8.6401      1.00000
    222      -8.5634      1.00000
    223      -8.5183      1.00000
    224      -8.4095      1.00000
    225      -8.3657      1.00000
    226      -8.2505      1.00000
    227      -8.2270      1.00000
    228      -8.1777      1.00000
    229      -8.1355      1.00000
    230      -8.0735      1.00000
    231      -8.0161      1.00000
    232      -7.9759      1.00000
    233      -7.9620      1.00000
    234      -7.9254      1.00000
    235      -7.9078      1.00000
    236      -7.8981      1.00000
    237      -7.8900      1.00000
    238      -7.8640      1.00000
    239      -7.8490      1.00000
    240      -7.8191      1.00000
    241      -7.8113      1.00000
    242      -7.8086      1.00000
    243      -7.7837      1.00000
    244      -7.7511      1.00000
    245      -7.7300      1.00000
    246      -7.7084      1.00000
    247      -7.6852      1.00000
    248      -7.6607      1.00000
    249      -7.6524      1.00000
    250      -7.6341      1.00000
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    252      -7.5188      1.00000
    253      -7.5069      1.00000
    254      -7.4954      1.00000
    255      -7.4743      1.00000
    256      -7.4397      1.00000
    257      -7.4321      1.00000
    258      -7.3837      1.00000
    259      -7.3494      1.00000
    260      -7.3146      1.00000
    261      -7.2913      1.00000
    262      -7.2583      1.00000
    263      -7.0131      1.00000
    264      -6.8946      1.00000
    265      -6.8668      1.00000
    266      -6.8262      1.00000
    267      -6.7728      1.00000
    268      -6.7617      1.00000
    269      -6.7427      1.00000
    270      -6.7384      1.00000
    271      -6.7051      1.00000
    272      -6.7002      1.00000
    273      -6.6929      1.00000
    274      -6.6759      1.00000
    275      -6.6461      1.00000
    276      -6.6278      1.00000
    277      -6.6012      1.00000
    278      -6.5834      1.00000
    279      -6.5701      1.00000
    280      -6.5360      1.00000
    281      -6.5232      1.00000
    282      -6.5016      1.00000
    283      -6.4681      1.00000
    284      -6.4400      1.00000
    285      -6.4245      1.00000
    286      -6.3748      1.00000
    287      -6.3664      1.00000
    288      -6.3652      1.00000
    289      -6.3465      1.00000
    290      -6.3366      1.00000
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    292      -6.2818      1.00000
    293      -6.2675      1.00000
    294      -6.2438      1.00000
    295      -6.2317      1.00000
    296      -6.2104      1.00000
    297      -6.2023      1.00000
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    299      -6.1845      1.00000
    300      -6.1417      1.00000
    301      -6.1121      1.00000
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    314      -5.7865      1.00000
    315      -5.7470      1.00000
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    318      -5.6670      1.00000
    319      -5.6370      1.00000
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    500      -2.8252      1.00000
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    525      -2.5282      1.00000
    526      -2.5181      1.00000
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    529      -2.4833      1.00000
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    582       8.3429      0.00000
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    644       9.9850      0.00000
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    670      10.5392      0.00000
    671      10.5601      0.00000
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    677      10.6972      0.00000
    678      10.7150      0.00000
    679      10.7426      0.00000
    680      10.7840      0.00000
 Fermi energy:        -1.4947859723

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0762      1.00000
      2     -23.7404      1.00000
      3     -23.7113      1.00000
      4     -23.6903      1.00000
      5     -23.6183      1.00000
      6     -23.5904      1.00000
      7     -23.5588      1.00000
      8     -23.5327      1.00000
      9     -23.4782      1.00000
     10     -23.3275      1.00000
     11     -23.3124      1.00000
     12     -23.2802      1.00000
     13     -23.2347      1.00000
     14     -23.2090      1.00000
     15     -23.2031      1.00000
     16     -23.1809      1.00000
     17     -23.1579      1.00000
     18     -23.0842      1.00000
     19     -23.0196      1.00000
     20     -22.9856      1.00000
     21     -22.9740      1.00000
     22     -22.9540      1.00000
     23     -22.9400      1.00000
     24     -22.9303      1.00000
     25     -22.9155      1.00000
     26     -22.9058      1.00000
     27     -22.8773      1.00000
     28     -22.8591      1.00000
     29     -22.7587      1.00000
     30     -22.5883      1.00000
     31     -22.5600      1.00000
     32     -22.5406      1.00000
     33     -22.4667      1.00000
     34     -22.4562      1.00000
     35     -22.3771      1.00000
     36     -22.3594      1.00000
     37     -22.3193      1.00000
     38     -22.3014      1.00000
     39     -22.2796      1.00000
     40     -22.2717      1.00000
     41     -22.2586      1.00000
     42     -22.2487      1.00000
     43     -22.2220      1.00000
     44     -22.1924      1.00000
     45     -22.1197      1.00000
     46     -22.1017      1.00000
     47     -21.9588      1.00000
     48     -21.9003      1.00000
     49     -21.8783      1.00000
     50     -21.8592      1.00000
     51     -21.8511      1.00000
     52     -21.8448      1.00000
     53     -21.7981      1.00000
     54     -21.7965      1.00000
     55     -21.7743      1.00000
     56     -21.7675      1.00000
     57     -21.7622      1.00000
     58     -21.7541      1.00000
     59     -21.7501      1.00000
     60     -21.7489      1.00000
     61     -21.7429      1.00000
     62     -21.7344      1.00000
     63     -21.7277      1.00000
     64     -21.7200      1.00000
     65     -21.7139      1.00000
     66     -21.6737      1.00000
     67     -21.6675      1.00000
     68     -21.5129      1.00000
     69     -21.4992      1.00000
     70     -21.4726      1.00000
     71     -21.4303      1.00000
     72     -21.4157      1.00000
     73     -21.4024      1.00000
     74     -21.3733      1.00000
     75     -21.3580      1.00000
     76     -21.3374      1.00000
     77     -21.3222      1.00000
     78     -21.3063      1.00000
     79     -21.3019      1.00000
     80     -21.2966      1.00000
     81     -21.2770      1.00000
     82     -21.2694      1.00000
     83     -21.2578      1.00000
     84     -21.2376      1.00000
     85     -21.1681      1.00000
     86     -21.1439      1.00000
     87     -21.0883      1.00000
     88     -21.0798      1.00000
     89     -21.0740      1.00000
     90     -21.0649      1.00000
     91     -21.0550      1.00000
     92     -21.0359      1.00000
     93     -21.0026      1.00000
     94     -20.9989      1.00000
     95     -20.9875      1.00000
     96     -20.9814      1.00000
     97     -20.9621      1.00000
     98     -20.9583      1.00000
     99     -20.9552      1.00000
    100     -20.9372      1.00000
    101     -20.9290      1.00000
    102     -20.9210      1.00000
    103     -20.9162      1.00000
    104     -20.9084      1.00000
    105     -20.9005      1.00000
    106     -20.8943      1.00000
    107     -20.8861      1.00000
    108     -20.8732      1.00000
    109     -20.8704      1.00000
    110     -20.8662      1.00000
    111     -20.8606      1.00000
    112     -20.8557      1.00000
    113     -20.8251      1.00000
    114     -20.8161      1.00000
    115     -20.7320      1.00000
    116     -20.7174      1.00000
    117     -20.7110      1.00000
    118     -20.6915      1.00000
    119     -20.6675      1.00000
    120     -20.6588      1.00000
    121     -20.6348      1.00000
    122     -20.5474      1.00000
    123     -20.5427      1.00000
    124     -20.5292      1.00000
    125     -20.5098      1.00000
    126     -20.4961      1.00000
    127     -20.4839      1.00000
    128     -20.4568      1.00000
    129     -13.6547      1.00000
    130     -13.6046      1.00000
    131     -13.5942      1.00000
    132     -13.5872      1.00000
    133     -13.5622      1.00000
    134     -13.5418      1.00000
    135     -13.5335      1.00000
    136     -13.5215      1.00000
    137     -13.5107      1.00000
    138     -13.5100      1.00000
    139     -13.5074      1.00000
    140     -13.4762      1.00000
    141     -13.4683      1.00000
    142     -13.4650      1.00000
    143     -13.4408      1.00000
    144     -13.4404      1.00000
    145     -13.4357      1.00000
    146     -13.4302      1.00000
    147     -13.4140      1.00000
    148     -13.4127      1.00000
    149     -13.4111      1.00000
    150     -13.4104      1.00000
    151     -13.4088      1.00000
    152     -13.4065      1.00000
    153     -13.3999      1.00000
    154     -13.3962      1.00000
    155     -13.3944      1.00000
    156     -13.3823      1.00000
    157     -13.3821      1.00000
    158     -13.3765      1.00000
    159     -13.3755      1.00000
    160     -13.3704      1.00000
    161     -13.3683      1.00000
    162     -13.3652      1.00000
    163     -13.3641      1.00000
    164     -13.3559      1.00000
    165     -13.3549      1.00000
    166     -13.3538      1.00000
    167     -13.3463      1.00000
    168     -13.3418      1.00000
    169     -13.3368      1.00000
    170     -13.3360      1.00000
    171     -13.3351      1.00000
    172     -13.3232      1.00000
    173     -13.3174      1.00000
    174     -13.3010      1.00000
    175     -13.2929      1.00000
    176     -13.2840      1.00000
    177     -11.7066      1.00000
    178     -11.4481      1.00000
    179     -11.3780      1.00000
    180     -11.2799      1.00000
    181     -11.0593      1.00000
    182     -10.9939      1.00000
    183     -10.8781      1.00000
    184     -10.8410      1.00000
    185     -10.7472      1.00000
    186     -10.7442      1.00000
    187     -10.6857      1.00000
    188     -10.6470      1.00000
    189     -10.6034      1.00000
    190     -10.5819      1.00000
    191     -10.5433      1.00000
    192     -10.4496      1.00000
    193     -10.2138      1.00000
    194     -10.1358      1.00000
    195     -10.1038      1.00000
    196     -10.0437      1.00000
    197     -10.0102      1.00000
    198      -9.9844      1.00000
    199      -9.9480      1.00000
    200      -9.8701      1.00000
    201      -9.8480      1.00000
    202      -9.7988      1.00000
    203      -9.7569      1.00000
    204      -9.7004      1.00000
    205      -9.2693      1.00000
    206      -9.1317      1.00000
    207      -8.9906      1.00000
    208      -8.9430      1.00000
    209      -8.8990      1.00000
    210      -8.8352      1.00000
    211      -8.8269      1.00000
    212      -8.8107      1.00000
    213      -8.8011      1.00000
    214      -8.7733      1.00000
    215      -8.7564      1.00000
    216      -8.6654      1.00000
    217      -8.5632      1.00000
    218      -8.4679      1.00000
    219      -8.4035      1.00000
    220      -8.3752      1.00000
    221      -8.2770      1.00000
    222      -8.1889      1.00000
    223      -8.1418      1.00000
    224      -8.0377      1.00000
    225      -8.0014      1.00000
    226      -7.9946      1.00000
    227      -7.9661      1.00000
    228      -7.9554      1.00000
    229      -7.9221      1.00000
    230      -7.9016      1.00000
    231      -7.8901      1.00000
    232      -7.8869      1.00000
    233      -7.8404      1.00000
    234      -7.8302      1.00000
    235      -7.8176      1.00000
    236      -7.8017      1.00000
    237      -7.7768      1.00000
    238      -7.7670      1.00000
    239      -7.7381      1.00000
    240      -7.7177      1.00000
    241      -7.7050      1.00000
    242      -7.6724      1.00000
    243      -7.6532      1.00000
    244      -7.6501      1.00000
    245      -7.5832      1.00000
    246      -7.5302      1.00000
    247      -7.5184      1.00000
    248      -7.5127      1.00000
    249      -7.4776      1.00000
    250      -7.4548      1.00000
    251      -7.4495      1.00000
    252      -7.3941      1.00000
    253      -7.3642      1.00000
    254      -7.3494      1.00000
    255      -7.3200      1.00000
    256      -7.2922      1.00000
    257      -7.2434      1.00000
    258      -6.9968      1.00000
    259      -6.8900      1.00000
    260      -6.8752      1.00000
    261      -6.8419      1.00000
    262      -6.7827      1.00000
    263      -6.7580      1.00000
    264      -6.7489      1.00000
    265      -6.7382      1.00000
    266      -6.7061      1.00000
    267      -6.6948      1.00000
    268      -6.6835      1.00000
    269      -6.6816      1.00000
    270      -6.6532      1.00000
    271      -6.6354      1.00000
    272      -6.6025      1.00000
    273      -6.5863      1.00000
    274      -6.5679      1.00000
    275      -6.5440      1.00000
    276      -6.5249      1.00000
    277      -6.5094      1.00000
    278      -6.4669      1.00000
    279      -6.4491      1.00000
    280      -6.4247      1.00000
    281      -6.4113      1.00000
    282      -6.3695      1.00000
    283      -6.3653      1.00000
    284      -6.3608      1.00000
    285      -6.3279      1.00000
    286      -6.3130      1.00000
    287      -6.3039      1.00000
    288      -6.2595      1.00000
    289      -6.2410      1.00000
    290      -6.2313      1.00000
    291      -6.2026      1.00000
    292      -6.1928      1.00000
    293      -6.1815      1.00000
    294      -6.1643      1.00000
    295      -6.1395      1.00000
    296      -6.1182      1.00000
    297      -6.1090      1.00000
    298      -6.0780      1.00000
    299      -6.0654      1.00000
    300      -6.0434      1.00000
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    303      -6.0022      1.00000
    304      -5.9905      1.00000
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    306      -5.8833      1.00000
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    308      -5.8390      1.00000
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    310      -5.7475      1.00000
    311      -5.7258      1.00000
    312      -5.7060      1.00000
    313      -5.6600      1.00000
    314      -5.6363      1.00000
    315      -5.5112      1.00000
    316      -5.4967      1.00000
    317      -5.4493      1.00000
    318      -5.4334      1.00000
    319      -5.3903      1.00000
    320      -5.3666      1.00000
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    336      -5.0369      1.00000
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    388      -4.2868      1.00000
    389      -4.2734      1.00000
    390      -4.2514      1.00000
    391      -4.2348      1.00000
    392      -4.2141      1.00000
    393      -4.2097      1.00000
    394      -4.1884      1.00000
    395      -4.1835      1.00000
    396      -4.1595      1.00000
    397      -4.1456      1.00000
    398      -4.1223      1.00000
    399      -4.1031      1.00000
    400      -4.0950      1.00000
    401      -4.0814      1.00000
    402      -4.0770      1.00000
    403      -4.0484      1.00000
    404      -4.0273      1.00000
    405      -3.9906      1.00000
    406      -3.9887      1.00000
    407      -3.9618      1.00000
    408      -3.9556      1.00000
    409      -3.9342      1.00000
    410      -3.9304      1.00000
    411      -3.9115      1.00000
    412      -3.9026      1.00000
    413      -3.8745      1.00000
    414      -3.8649      1.00000
    415      -3.8538      1.00000
    416      -3.8261      1.00000
    417      -3.8153      1.00000
    418      -3.7946      1.00000
    419      -3.7696      1.00000
    420      -3.7486      1.00000
    421      -3.7302      1.00000
    422      -3.7266      1.00000
    423      -3.7105      1.00000
    424      -3.6902      1.00000
    425      -3.6771      1.00000
    426      -3.6540      1.00000
    427      -3.6427      1.00000
    428      -3.6259      1.00000
    429      -3.6006      1.00000
    430      -3.5915      1.00000
    431      -3.5781      1.00000
    432      -3.5753      1.00000
    433      -3.5703      1.00000
    434      -3.5555      1.00000
    435      -3.5121      1.00000
    436      -3.5034      1.00000
    437      -3.4907      1.00000
    438      -3.4828      1.00000
    439      -3.4808      1.00000
    440      -3.4757      1.00000
    441      -3.4649      1.00000
    442      -3.4558      1.00000
    443      -3.4468      1.00000
    444      -3.4346      1.00000
    445      -3.4205      1.00000
    446      -3.4091      1.00000
    447      -3.4033      1.00000
    448      -3.3986      1.00000
    449      -3.3905      1.00000
    450      -3.3778      1.00000
    451      -3.3622      1.00000
    452      -3.3246      1.00000
    453      -3.3111      1.00000
    454      -3.3071      1.00000
    455      -3.2976      1.00000
    456      -3.2804      1.00000
    457      -3.2752      1.00000
    458      -3.2549      1.00000
    459      -3.2438      1.00000
    460      -3.2345      1.00000
    461      -3.2262      1.00000
    462      -3.2160      1.00000
    463      -3.2082      1.00000
    464      -3.1906      1.00000
    465      -3.1832      1.00000
    466      -3.1789      1.00000
    467      -3.1611      1.00000
    468      -3.1442      1.00000
    469      -3.1408      1.00000
    470      -3.1273      1.00000
    471      -3.1087      1.00000
    472      -3.0971      1.00000
    473      -3.0795      1.00000
    474      -3.0624      1.00000
    475      -3.0591      1.00000
    476      -3.0441      1.00000
    477      -3.0212      1.00000
    478      -3.0175      1.00000
    479      -3.0139      1.00000
    480      -3.0030      1.00000
    481      -2.9975      1.00000
    482      -2.9869      1.00000
    483      -2.9838      1.00000
    484      -2.9675      1.00000
    485      -2.9567      1.00000
    486      -2.9356      1.00000
    487      -2.9323      1.00000
    488      -2.9059      1.00000
    489      -2.8979      1.00000
    490      -2.8923      1.00000
    491      -2.8615      1.00000
    492      -2.8479      1.00000
    493      -2.8472      1.00000
    494      -2.8285      1.00000
    495      -2.8207      1.00000
    496      -2.8120      1.00000
    497      -2.8090      1.00000
    498      -2.7976      1.00000
    499      -2.7863      1.00000
    500      -2.7699      1.00000
    501      -2.7570      1.00000
    502      -2.7405      1.00000
    503      -2.7248      1.00000
    504      -2.7161      1.00000
    505      -2.7068      1.00000
    506      -2.6985      1.00000
    507      -2.6920      1.00000
    508      -2.6738      1.00000
    509      -2.6674      1.00000
    510      -2.6522      1.00000
    511      -2.6469      1.00000
    512      -2.6450      1.00000
    513      -2.6247      1.00000
    514      -2.5984      1.00000
    515      -2.5854      1.00000
    516      -2.5621      1.00000
    517      -2.5540      1.00000
    518      -2.5462      1.00000
    519      -2.5293      1.00000
    520      -2.5229      1.00000
    521      -2.5072      1.00000
    522      -2.4919      1.00000
    523      -2.4887      1.00000
    524      -2.4794      1.00000
    525      -2.4609      1.00000
    526      -2.4545      1.00000
    527      -2.4486      1.00000
    528      -2.4271      1.00000
    529      -2.4085      1.00000
    530      -2.3919      1.00000
    531      -2.3797      1.00000
    532      -2.3760      1.00000
    533      -2.3690      1.00000
    534      -2.3209      1.00000
    535      -2.3083      1.00000
    536      -2.2953      1.00000
    537      -2.2817      1.00000
    538      -2.2701      1.00000
    539      -2.2539      1.00000
    540      -2.1969      1.00000
    541      -2.1832      1.00000
    542      -2.1543      1.00000
    543      -2.1289      1.00000
    544      -2.0877      1.00000
    545      -2.0689      1.00000
    546      -2.0136      1.00000
    547      -2.0010      1.00000
    548      -1.9621      1.00000
    549      -1.9283      1.00000
    550      -1.9118      1.00000
    551      -1.9006      1.00000
    552      -1.8970      1.00000
    553      -1.8765      1.00000
    554      -1.8652      1.00000
    555      -1.8551      1.00000
    556      -1.8297      1.00000
    557      -1.8024      1.00000
    558      -1.7744      1.00000
    559      -1.7558      1.00000
    560       0.4996      0.00000
    561       3.6014      0.00000
    562       3.7917      0.00000
    563       3.9207      0.00000
    564       4.4280      0.00000
    565       4.5915      0.00000
    566       5.8318      0.00000
    567       6.9964      0.00000
    568       7.1228      0.00000
    569       7.1594      0.00000
    570       7.1663      0.00000
    571       7.2435      0.00000
    572       7.2698      0.00000
    573       7.3376      0.00000
    574       7.3463      0.00000
    575       7.4619      0.00000
    576       7.5348      0.00000
    577       7.5625      0.00000
    578       7.5897      0.00000
    579       7.9533      0.00000
    580       8.2428      0.00000
    581       8.3372      0.00000
    582       8.3682      0.00000
    583       8.4077      0.00000
    584       8.4449      0.00000
    585       8.4544      0.00000
    586       8.4741      0.00000
    587       8.5381      0.00000
    588       8.5718      0.00000
    589       8.6091      0.00000
    590       8.6558      0.00000
    591       8.6933      0.00000
    592       8.7469      0.00000
    593       8.8429      0.00000
    594       8.8604      0.00000
    595       8.8802      0.00000
    596       8.9658      0.00000
    597       9.0016      0.00000
    598       9.0482      0.00000
    599       9.1084      0.00000
    600       9.1239      0.00000
    601       9.1814      0.00000
    602       9.2075      0.00000
    603       9.2272      0.00000
    604       9.2590      0.00000
    605       9.2705      0.00000
    606       9.2875      0.00000
    607       9.3028      0.00000
    608       9.3063      0.00000
    609       9.3343      0.00000
    610       9.3547      0.00000
    611       9.3747      0.00000
    612       9.3894      0.00000
    613       9.4002      0.00000
    614       9.4210      0.00000
    615       9.4388      0.00000
    616       9.4495      0.00000
    617       9.4864      0.00000
    618       9.4939      0.00000
    619       9.5025      0.00000
    620       9.5352      0.00000
    621       9.5586      0.00000
    622       9.6012      0.00000
    623       9.6141      0.00000
    624       9.6255      0.00000
    625       9.6815      0.00000
    626       9.6862      0.00000
    627       9.6977      0.00000
    628       9.7337      0.00000
    629       9.7477      0.00000
    630       9.7730      0.00000
    631       9.7932      0.00000
    632       9.7980      0.00000
    633       9.8162      0.00000
    634       9.8295      0.00000
    635       9.8312      0.00000
    636       9.8416      0.00000
    637       9.8449      0.00000
    638       9.8655      0.00000
    639       9.8747      0.00000
    640       9.8913      0.00000
    641       9.9208      0.00000
    642       9.9417      0.00000
    643       9.9781      0.00000
    644       9.9933      0.00000
    645      10.0181      0.00000
    646      10.0506      0.00000
    647      10.0767      0.00000
    648      10.0942      0.00000
    649      10.1239      0.00000
    650      10.1473      0.00000
    651      10.1729      0.00000
    652      10.1975      0.00000
    653      10.2209      0.00000
    654      10.2459      0.00000
    655      10.2543      0.00000
    656      10.2651      0.00000
    657      10.3059      0.00000
    658      10.3199      0.00000
    659      10.3375      0.00000
    660      10.3594      0.00000
    661      10.3650      0.00000
    662      10.3787      0.00000
    663      10.3963      0.00000
    664      10.4036      0.00000
    665      10.4339      0.00000
    666      10.4374      0.00000
    667      10.4963      0.00000
    668      10.5276      0.00000
    669      10.5446      0.00000
    670      10.5512      0.00000
    671      10.5785      0.00000
    672      10.5971      0.00000
    673      10.6019      0.00000
    674      10.6154      0.00000
    675      10.6330      0.00000
    676      10.6607      0.00000
    677      10.6966      0.00000
    678      10.7155      0.00000
    679      10.7301      0.00000
    680      10.7623      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
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.333   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.333  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.301  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.333   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.333  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.812  -0.078   0.138  -0.040   0.001   0.013  -0.009   0.028  -0.005   0.005
  0.075   2.551  -0.017  -0.078  -0.574   0.013  -0.055   0.000  -0.005   0.019  -0.009   0.001  -0.003
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.047  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.812  -0.078   0.138   0.833   0.082  -0.125   0.045   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.078  -0.574   0.013   0.082   0.609  -0.008   0.061   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.052  -0.003   0.023   0.004   0.012   0.015  -0.008
 -0.040  -0.055   0.047   0.045   0.061  -0.052   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.023  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.019  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.005  -0.003   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.892
   23        0.423   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.665   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.706
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.023   0.000   1.688
   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        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.666   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.885
--------------------------------------------------
tot        238.817 628.484   6.287 873.589



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000   0.000
  144        0.009   0.162   0.000   0.170
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    498.0467: real time    500.2236
    FORNL :  cpu time      0.8185: real time      0.8222
    STRESS:  cpu time      2.4473: real time      2.4581
    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  -14528.11398-13348.59350-14538.79146   290.52108  -263.66623   851.21985
  Hartree  8697.75873  9743.00491  8649.92593   181.18728  -190.41168   692.44610
  E(xc)   -3261.23637 -3257.20319 -3260.40837    -0.92192     0.10535     0.38119
  Local  -10015.17424-12220.68110 -9920.58470  -465.96862   454.23064 -1543.28684
  n-local  -530.22573  -580.32478  -543.82023    13.06896    -2.17887    -4.59320
  augment   652.06329   658.06961   652.02721    -4.10992     0.30592    -0.37118
  Kinetic 19625.35873 19639.18288 19610.75979   -11.41002    12.37920     2.65606
  Fock    -3085.37373 -3082.40263 -3085.10447    -0.08270    -1.04359     0.53628
  -------------------------------------------------------------------------------------
  Total     -47.72291   -51.72741   -38.77593     2.28415     9.72072    -1.01174
  in kB     -25.22827   -27.34521   -20.49854     1.20749     5.13877    -0.53485
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
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   0.206E+01 -.101E+02 0.250E+02   -.238E+01 0.983E+01 -.245E+02   0.241E+00 0.228E+00 -.416E+00
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   0.117E+02 -.125E+02 0.276E+02   -.142E+02 0.127E+02 -.248E+02   0.247E+01 -.200E+00 -.278E+01
   0.834E+01 -.988E+01 0.235E+02   -.107E+02 0.982E+01 -.210E+02   0.234E+01 0.648E-01 -.243E+01
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 -----------------------------------------------------------------------------------------------
   -.110E+01 -.327E+01 0.448E+01   0.799E-12 0.469E-12 0.826E-13   0.155E+01 0.211E+01 -.385E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60833      2.76140      4.92568        -0.001573      0.007936     -0.007113
      1.61529     -1.00526     11.89843        -0.000095     -0.000375      0.002328
      2.01380     10.04230      4.98108        -0.003716      0.004459     -0.000119
     -0.17282      6.50475     11.86911        -0.000636     -0.000694      0.000253
     10.92109      2.64583      4.97653         0.001489     -0.000562      0.000425
      8.94925     -1.00324     11.84954        -0.000106     -0.000567      0.000239
      9.00648     10.07439      5.01885         0.002493      0.001270     -0.000230
      7.11742      6.52799     11.79995         0.000255     -0.001406      0.000771
     -0.10010      1.27843      1.86858         0.001752     -0.000124     -0.000999
     -2.08393     -2.46210      8.83765         0.001241     -0.001161      0.000436
     -1.86335      8.61651      1.82931        -0.000812      0.002680      0.001084
     -3.85074      5.08400      8.78749         0.001562      0.000906     -0.000305
      7.30551      1.25227      1.88804         0.001258     -0.000281     -0.001941
      5.33017     -2.48169      8.89295         0.000184     -0.005783      0.003415
      5.47629      8.72779      1.87648         0.000216     -0.000575      0.000200
      3.47558      5.08518      8.79604        -0.000539      0.001050     -0.000107
      1.87416     -5.24897     12.33884         0.001491     -0.001114      0.000583
      2.03261      5.94767      5.46547        -0.000193      0.001291      0.000350
      0.05395      2.30129     12.34081        -0.000282      0.000809     -0.000691
     11.16654     -1.59442      5.45660        -0.000100      0.000194      0.000127
      9.18028     -5.23517     12.34146         0.001113     -0.000726      0.000764
      9.35936      5.93246      5.45966        -0.000075     -0.001238     -0.000378
      7.37654      2.28535     12.33978        -0.001099     -0.001811     -0.000528
     -0.29441      5.43625      1.40870        -0.000209     -0.000398     -0.000723
     -2.27741      1.81387      8.30097        -0.000895      0.000815      0.002214
     -2.11681     13.01698      1.36036        -0.001848      0.001548     -0.003611
     -4.09430      9.29950      8.31269        -0.000210     -0.000481     -0.000816
      7.02230      5.43844      1.42535        -0.000761     -0.001531      0.001613
      5.04544      1.78365      8.30177        -0.000227     -0.001726     -0.001653
      5.22404     12.95628      1.41649        -0.001436     -0.000862      0.000382
      3.23958      9.32123      8.29438         0.000873     -0.000556     -0.000455
      3.83211      5.40967      1.16480        -0.000332     -0.001377      0.001034
      1.84837      1.77423      8.05042         0.002468      0.000570      0.001077
      2.02294     12.89993      1.17805        -0.002248     -0.001367     -0.000850
      0.03739      9.30513      8.02212         0.003530     -0.000007     -0.002928
     11.15882      5.38594      1.17389        -0.000436     -0.000827      0.000682
      9.18661      1.74369      8.06492         0.003113      0.000382      0.004130
      9.34010     12.91136      1.16876        -0.001742      0.000328     -0.000085
      7.36593      9.24574      8.07499         0.005109     -0.004147     -0.002460
     -0.32149     -1.49544      5.75445        -0.002080      0.002331     -0.000077
     -2.27265     -5.17038     12.56270         0.002047      0.000381     -0.001603
     -2.09542      5.98051      5.70441         0.000146      0.003386     -0.001969
     -4.07812      2.33390     12.58090        -0.001716     -0.000746     -0.001992
      7.13203     -1.53923      5.71766         0.002869     -0.000887      0.003814
      5.05719     -5.18145     12.58391         0.001433      0.000031     -0.000367
      5.22936      5.98291      5.71689         0.004127     -0.002902      0.000231
      3.24539      2.34344     12.58592        -0.001004     -0.000926      0.000489
      3.78718      2.45147      1.03525         0.002208     -0.001036      0.000117
      1.71167     -1.22654      8.04168        -0.001118     -0.006489      0.001720
      1.96507      9.92905      1.07325        -0.002451     -0.000903     -0.000962
     -0.02148      6.30238      7.94885         0.001573      0.001762      0.000095
     11.10617      2.40652      1.07912         0.000805      0.000419     -0.000330
      9.16517     -1.23890      7.97812         0.006624     -0.003183      0.000616
      9.30677      9.92698      1.07633         0.001112     -0.006919     -0.003923
      7.31745      6.26885      7.95622        -0.000288     -0.001946      0.000028
     -0.23106      1.47330      5.80869         0.007063      0.002791     -0.002896
     -2.21774     -2.19318     12.67149         0.000416      0.000386     -0.000228
     -2.05907      8.95587      5.81811        -0.007036      0.005151      0.001487
     -4.01675      5.31224     12.67262        -0.002076     -0.001141     -0.002057
      7.08794      1.44077      5.81668         0.003049     -0.000672     -0.001652
      5.09841     -2.20251     12.69122        -0.001534     -0.000303      0.001557
      5.29982      8.96253      5.81142        -0.003035     -0.001560      0.004914
      3.29051      5.32331     12.67547        -0.005196      0.001189      0.002266
      3.62297     -0.15462      2.65528        -0.002646     -0.000826     -0.002451
      1.63546     -3.85066      9.63491        -0.001829      0.000054      0.000781
      1.82799      7.31660      2.73500        -0.000937     -0.000926     -0.000321
     -0.14822      3.69844      9.61835         0.000440      0.000521     -0.000883
     10.95344     -0.20652      2.74375        -0.001894      0.000780      0.000071
      8.97502     -3.85471      9.63091         0.000234     -0.001399      0.000985
      9.16345      7.31226      2.73891        -0.003396     -0.002085     -0.003258
      7.18169      3.65717      9.62334         0.001612     -0.001667     -0.000528
     -0.09118      4.07136      4.13344        -0.000483      0.001738     -0.000141
     -2.07305      0.42354     11.01464         0.000959      0.000077     -0.000748
     -2.06314     11.53410      4.10043         0.002966      0.008419      0.002073
     -3.87135      7.92584     11.02092         0.001234     -0.000199     -0.000359
      7.22223      4.05744      4.14908        -0.000562     -0.001957      0.001580
      5.23740      0.41310     11.02367        -0.001936     -0.000974     -0.000389
      5.48066     11.56136      4.12149        -0.000993      0.000699      0.002885
      3.44967      7.93570     11.01100         0.001943     -0.000502     -0.001123
     -1.82238     -1.98460      5.83918         0.000292      0.000808     -0.001572
     -3.79706     -5.61604     12.70988         0.001792      0.000425     -0.000246
     -3.62180      5.54545      5.83334         0.002231      0.001673     -0.000397
     -5.60524      1.89405     12.71745        -0.001245     -0.001531     -0.000778
      5.61012     -2.03524      5.86891         0.003456      0.003512      0.007354
      3.53658     -5.64138     12.72595         0.002388     -0.000745     -0.001397
      3.69849      5.55236      5.84962        -0.001927     -0.000423      0.000675
      1.71841      1.90679     12.73611        -0.000726     -0.000601      0.001395
      5.35952      5.84922      1.03723        -0.001043     -0.000205      0.001196
      3.38205      2.18025      7.91109         0.000379      0.000143     -0.001870
      3.54754     13.34181      1.06307        -0.002450     -0.002454     -0.000026
      1.57313      9.71610      7.88562        -0.000662     -0.000351      0.001332
     12.68676      5.82804      1.03221         0.000181     -0.000746     -0.000868
     10.70676      2.19851      7.90621         0.001055      0.000537      0.000819
     10.86619     13.36151      1.02587        -0.003452      0.001339     -0.003272
      8.89107      9.68999      7.93511        -0.000763     -0.000851      0.000333
      3.93061      1.38857      2.25473         0.000383     -0.001408     -0.000083
      1.82240     -2.25387      9.27822        -0.006906      0.001534      0.003662
      2.09127      8.88410      2.31130        -0.000663     -0.001188     -0.001115
      0.10273      5.27305      9.20087        -0.001128      0.000961     -0.000788
     11.22010      1.35897      2.31694        -0.000812     -0.004333      0.001975
      9.27225     -2.29181      9.20845         0.003075     -0.000998      0.003531
      9.42410      8.88155      2.31586        -0.000272      0.000045      0.000197
      7.45037      5.21922      9.18740         0.001176     -0.001557      0.001271
     -0.35290      2.50493      4.56327        -0.002384      0.002449      0.000502
     -2.33881     -1.14385     11.43810         0.000830      0.000937     -0.000251
     -2.22974     10.00629      4.55975         0.005422      0.006862     -0.001781
     -4.14328      6.36161     11.44452        -0.001033      0.000244     -0.001434
      6.95773      2.49088      4.58454        -0.001126     -0.002720      0.001801
      4.97334     -1.15181     11.45742        -0.002679     -0.000361      0.000824
      5.18684     10.00445      4.56594         0.000368     -0.000932      0.000159
      3.18023      6.37021     11.43766         0.000552      0.000866      0.000044
      5.05214      2.37994      0.08995         0.003835     -0.000463      0.001313
      2.97661     -1.42264      7.07790        -0.001326     -0.003637      0.005255
      3.22250      9.87530      0.10950        -0.003131      0.001143     -0.001752
      1.23920      6.22621      6.98870         0.000840      0.003023      0.001488
     12.36923      2.32150      0.12123         0.001360     -0.000131     -0.000606
     10.40679     -1.33173      6.99776         0.006131     -0.001002      0.003522
     10.57456      9.84695      0.12426        -0.000486     -0.001320     -0.000457
      8.57150      6.20965      6.98694        -0.000676     -0.002178     -0.001033
     -1.48518      1.54581      6.77263        -0.000608      0.000733      0.001877
     -3.47382     -2.12320     13.63809         0.000034      0.000265     -0.000445
     -3.31164      9.03949      6.77510         0.003765      0.005317     -0.004771
     -5.28194      5.38494     13.62994        -0.003893     -0.001545     -0.003626
      5.81085      1.46888      6.76295        -0.002595     -0.006307     -0.000178
      3.84162     -2.13573     13.65550        -0.000544     -0.000429      0.000758
      4.03040      9.05858      6.76099         0.001081      0.001020     -0.001220
      2.02772      5.40592     13.63389        -0.001266     -0.000144     -0.001288
      4.83612     -1.09482      2.13093        -0.002154      0.000690     -0.001680
      2.88571     -4.65594      8.95737        -0.001219      0.004104     -0.002368
      3.05893      6.45412      2.11179        -0.001879     -0.001776     -0.000382
      1.08728      2.84465      8.97627         0.001051      0.002304     -0.002996
     12.18348     -1.07957      2.12558        -0.000896     -0.003203      0.002009
     10.19647     -4.74167      9.01743        -0.001356     -0.000474      0.002185
     10.39939      6.44646      2.11940         0.000123     -0.000302      0.000007
      8.41732      2.78221      9.02085         0.001934     -0.001778      0.003098
     -1.32151      4.94328      4.75070         0.000021      0.002989     -0.002483
     -3.30757      1.28490     11.63888         0.001151     -0.000083     -0.000976
      0.50091     -2.55139      4.82958        -0.001883      0.003946     -0.000283
     -5.10111      8.80792     11.62826         0.000600     -0.000268     -0.001197
      5.98857      4.92407      4.77176        -0.000745     -0.000554      0.001183
      4.00860      1.28906     11.63898        -0.001791      0.000591     -0.001018
      4.27979     12.46038      4.75679        -0.001109     -0.001589      0.000650
      2.22763      8.81305     11.63372         0.004344      0.001356     -0.001146
      3.64575     -0.16528      4.26933        -0.005775     -0.003359     -0.002556
      1.75175     -3.92466     11.22183         0.000851     -0.001815      0.000926
      1.91722      7.27545      4.33523         0.000087      0.000713     -0.000250
     -0.05480      3.63350     11.21495         0.001938      0.000770      0.000618
     11.03339     -0.26024      4.34268        -0.002443      0.000240      0.000591
      9.04241     -3.89851     11.22805        -0.001276     -0.001477      0.002231
      9.24455      7.26665      4.33829        -0.000647     -0.000987      0.000823
      7.24787      3.61999     11.22225        -0.002439     -0.001467     -0.000023
     -0.17019      4.10934      2.53516         0.000898     -0.000482     -0.001709
     -2.15325      0.47771      9.41666         0.001197      0.000534     -0.000204
     -1.96452     11.69962      2.54021         0.002573      0.007736      0.000760
     -3.94919      7.96602      9.42252         0.000698     -0.000854     -0.000436
      7.13356      4.10566      2.55091        -0.001250     -0.000114     -0.000243
      5.15283      0.44945      9.42290        -0.001743     -0.001019     -0.000586
      5.37581     11.61223      2.52691         0.001047     -0.000570      0.001399
      3.35906      7.98909      9.41206         0.001984     -0.001454     -0.000075
      3.67005      3.90319      1.75403         0.000741     -0.001496      0.000844
      1.67067      0.26876      8.65274         0.000507      0.003594      0.000156
      1.84258     11.39792      1.77318        -0.002177     -0.001702      0.000784
     -0.15445      7.79600      8.58870         0.000137      0.003400      0.000773
     11.00257      3.87943      1.76409         0.000757      0.000043      0.000178
      9.05619      0.23337      8.65517         0.004298     -0.000801      0.001104
      9.21126     11.40262      1.76167         0.001468      0.000023      0.000136
      7.20344      7.73678      8.65279        -0.000635     -0.002232     -0.000929
     -0.12609     -0.01290      5.14082        -0.001176      0.003869     -0.001259
     -2.11334     -3.66213     11.97419        -0.000241      0.000773     -0.000731
     -1.92423      7.49890      5.12818        -0.001939      0.002375     -0.003028
     -3.90720      3.84082     11.99482        -0.002094     -0.002499     -0.003551
      7.21467     -0.03228      5.12486         0.004169     -0.001510      0.001427
      5.20531     -3.67188     11.99588         0.000174      0.000374     -0.000253
      5.39831      7.49029      5.13112         0.002001     -0.001996      0.002273
      3.40229      3.84999     11.99483        -0.002387     -0.000842     -0.000723
      1.31417      4.53920      4.72750        -0.000561      0.001810      0.000830
     -0.66983      0.89187     11.61156         0.001022      0.000310     -0.000596
     -0.49989     11.96151      4.63336        -0.000587      0.012481      0.007306
     -2.46467      8.37966     11.62130         0.000344     -0.000521      0.000713
      8.62992      4.52386      4.73509         0.000335     -0.001840      0.000677
      6.64608      0.88005     11.60874        -0.002181     -0.001710     -0.001085
      6.88924     12.01352      4.71539        -0.000905     -0.000409      0.001149
      4.86035      8.39495     11.59878         0.002134     -0.000658      0.001148
      2.21140     -0.62066      2.09010        -0.004040      0.001673     -0.008493
      0.24012     -4.33111      9.03412        -0.001069     -0.001788      0.001786
      0.41997      6.84849      2.14871        -0.000446     -0.000402     -0.000854
     -1.55259      3.22377      9.02955        -0.000137     -0.000048      0.000079
      9.54687     -0.67365      2.15386        -0.001473     -0.000353     -0.000169
      7.56624     -4.30364      9.02518         0.000303     -0.000308      0.000630
      7.75714      6.84455      2.15127         0.000832     -0.000608      0.000246
      5.78238      3.18863      9.01591         0.002493     -0.002124     -0.004038
      1.17535      1.77181      6.56778        -0.000668      0.000655     -0.002602
     -0.81823     -1.88321     13.44283        -0.000064     -0.001386      0.000541
     -0.65806      9.36314      6.53633         0.000794      0.000158      0.000049
     -2.62757      5.62797     13.45890        -0.002983     -0.001704     -0.000518
      8.47550      1.75598      6.59753        -0.003089      0.000721      0.002198
      6.50017     -1.89534     13.45688        -0.000775      0.000880      0.000697
      6.69104      9.27253      6.58945         0.000930      0.001681      0.001603
      4.68551      5.62952     13.45371        -0.002931     -0.000358      0.000877
      2.38660      2.12644      0.28170         0.002798      0.000863     -0.002497
      0.33630     -1.52674      7.23800        -0.001842      0.002516     -0.000902
      0.56486      9.61533      0.30824        -0.001566      0.000768     -0.002311
     -1.41521      5.96340      7.18191         0.000480      0.003983     -0.003246
      9.70913      2.10414      0.30511         0.001073      0.000374     -0.000882
      7.77156     -1.54764      7.20305         0.008288     -0.002806      0.002792
      7.90991      9.62648      0.30272        -0.001146     -0.000201     -0.003707
      5.91422      5.95907      7.19364        -0.001015     -0.004102      0.002357
      3.93146     -1.40961      5.54224         0.004097      0.008957      0.009556
 -----------------------------------------------------------------------------------
    total drift:                               -0.006663     -0.009229      0.037795


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80773629 eV

  energy  without entropy=    -2095.80773629  energy(sigma->0) =    -2095.80773629



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


    POTLOK:  cpu time      2.8766: real time      2.8884


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.151E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      5.6312: real time      6.7085
    FEWALD:  cpu time      0.0126: real time      0.0126

 real space projection operators:
  total allocation   :      20743.23 KBytes
  max/ min on nodes  :       1240.45        469.84

    ORTHCH:  cpu time      0.5690: real time      0.5719
    POTLOK:  cpu time      2.8702: real time      2.8830
    EDDIAG:  cpu time    287.4942: real time    288.9579
    CHARGE:  cpu time      0.1705: real time      0.1713
 writing wavefunctions
     LOOP+:  cpu time   3332.0906: real time   3355.8035


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




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


    POTLOK:  cpu time      4.6754: real time      4.6986
    SETDIJ:  cpu time      2.8385: real time      2.8726
    TRIAL :  cpu time    268.9479: real time    270.2318
    CORREC:  cpu time    289.3047: real time    290.6659
    CHARGE:  cpu time      0.1691: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time    565.9481: real time    568.6512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3243975E-02  (-0.2683997E-02)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0133736 magnetization       3.8416450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.69888825
  -exchange      EXHF   =      4801.95642628
  -V(xc)+E(xc)   XCENC  =      1967.21900985
  PAW double counting   =    319002.13530788  -318124.61295304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.78824119
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80449140 eV

  energy without entropy =    -2095.80449140  energy(sigma->0) =    -2095.80449140
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1812: real time      0.1822
    SETDIJ:  cpu time      2.6887: real time      2.7004
    TRIAL :  cpu time    269.4972: real time    270.7571
    CORREC:  cpu time    331.9771: real time    337.0446
    CHARGE:  cpu time      1.2788: real time      1.2852
    --------------------------------------------
      LOOP:  cpu time    605.6241: real time    611.9809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2683853E-02  (-0.5126119E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0133736 magnetization       3.8416312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.75957542
  -exchange      EXHF   =      4801.95532360
  -V(xc)+E(xc)   XCENC  =      1967.21881577
  PAW double counting   =    319002.58860622  -318125.06738067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72781184
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80717525 eV

  energy without entropy =    -2095.80717525  energy(sigma->0) =    -2095.80717525
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1899: real time      0.1909
    SETDIJ:  cpu time      2.6816: real time      2.6938
    TRIAL :  cpu time    273.0454: real time    274.5058
    CORREC:  cpu time    306.8878: real time    308.4074
    CHARGE:  cpu time      1.2203: real time      1.2262
    --------------------------------------------
      LOOP:  cpu time    584.0792: real time    587.0910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5126108E-03  (-0.9211129E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134495 magnetization       3.8416548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.74569812
  -exchange      EXHF   =      4801.95605668
  -V(xc)+E(xc)   XCENC  =      1967.21894760
  PAW double counting   =    319004.51096653  -318126.98780624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74500139
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80768786 eV

  energy without entropy =    -2095.80768786  energy(sigma->0) =    -2095.80768786
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2056: real time      0.2068
    SETDIJ:  cpu time      2.6849: real time      2.6959
    TRIAL :  cpu time    269.5808: real time    270.8973
    CORREC:  cpu time    271.9158: real time    273.2441
    CHARGE:  cpu time      0.1678: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time    544.6092: real time    547.2796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9210205E-04  (-0.2251355E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134587 magnetization       3.8416593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.73949823
  -exchange      EXHF   =      4801.95642952
  -V(xc)+E(xc)   XCENC  =      1967.21904147
  PAW double counting   =    319005.18724739  -318127.66455248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75129470
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80777997 eV

  energy without entropy =    -2095.80777997  energy(sigma->0) =    -2095.80777997
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1850: real time      0.1860
    SETDIJ:  cpu time      2.6831: real time      2.6937
    TRIAL :  cpu time    271.4661: real time    272.7696
    CORREC:  cpu time    279.1669: real time    280.8777
    CHARGE:  cpu time      0.1679: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time    553.6700: real time    556.7102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2251195E-04  (-0.6752960E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134451 magnetization       3.8416497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.74272746
  -exchange      EXHF   =      4801.95678468
  -V(xc)+E(xc)   XCENC  =      1967.21917674
  PAW double counting   =    319004.80030562  -318127.27768605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74850309
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80780248 eV

  energy without entropy =    -2095.80780248  energy(sigma->0) =    -2095.80780248
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1823: real time      0.1833
    SETDIJ:  cpu time      2.6901: real time      2.7011
    TRIAL :  cpu time    272.4081: real time    273.6387
    CORREC:  cpu time    277.6212: real time    278.9223
    CHARGE:  cpu time      0.1647: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time    553.0675: real time    555.6301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6754377E-05  (-0.2281072E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134445 magnetization       3.8416430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.74332021
  -exchange      EXHF   =      4801.95675583
  -V(xc)+E(xc)   XCENC  =      1967.21914874
  PAW double counting   =    319004.35373133  -318126.83097798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74799402
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80780923 eV

  energy without entropy =    -2095.80780923  energy(sigma->0) =    -2095.80780923
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1829: real time      0.1839
    SETDIJ:  cpu time      2.7449: real time      2.7569
    TRIAL :  cpu time    283.4693: real time    284.8053
    CORREC:  cpu time    268.5132: real time    269.7507
    CHARGE:  cpu time      0.1648: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time    555.0764: real time    557.6815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2281990E-05  (-0.8806957E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134493 magnetization       3.8416419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.74267498
  -exchange      EXHF   =      4801.95666712
  -V(xc)+E(xc)   XCENC  =      1967.21910040
  PAW double counting   =    319004.27884717  -318126.75611292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74848538
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80781151 eV

  energy without entropy =    -2095.80781151  energy(sigma->0) =    -2095.80781151
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1983: real time      0.1997
    SETDIJ:  cpu time      2.6908: real time      2.7017
    TRIAL :  cpu time    325.4028: real time    326.9345
    CORREC:  cpu time    334.6125: real time    336.3106
    EDDIAG:  cpu time    264.8349: real time    266.0334
    CHARGE:  cpu time      0.1696: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    927.9208: real time    932.3749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8808911E-06  (-0.3765541E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134505 magnetization       3.8416415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79287202
  -Hartree energ DENC   =    -27090.74319489
  -exchange      EXHF   =      4801.95675918
  -V(xc)+E(xc)   XCENC  =      1967.21912160
  PAW double counting   =    319004.38561582  -318126.86293248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74799473
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80781240 eV

  energy without entropy =    -2095.80781240  energy(sigma->0) =    -2095.80781240
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9246


 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  -5.2617       2  -5.0764       3  -5.3607       4  -5.0956       5  -5.1308
       6  -5.1145       7  -5.2076       8  -5.1461       9  -5.1565      10  -5.1606
      11  -5.3111      12  -5.0886      13  -5.1563      14  -5.2605      15  -5.1186
      16  -5.1327      17 -70.6346      18 -70.7537      19 -70.6928      20 -70.7540
      21 -70.7026      22 -70.7085      23 -70.6920      24 -70.7333      25 -70.6864
      26 -71.1067      27 -70.7630      28 -70.7010      29 -70.7411      30 -70.7494
      31 -70.8159      32 -81.9552      33 -82.0553      34 -82.0768      35 -82.1307
      36 -81.9645      37 -81.9645      38 -82.0085      39 -82.0034      40 -82.3117
      41 -81.9620      42 -82.0246      43 -81.9476      44 -82.1590      45 -81.9413
      46 -81.9859      47 -81.9324      48 -81.9598      49 -82.2705      50 -81.9809
      51 -81.9919      52 -81.9498      53 -81.9769      54 -81.9607      55 -81.9461
      56 -82.0227      57 -81.9418      58 -82.3287      59 -82.0047      60 -82.0495
      61 -81.9296      62 -82.0442      63 -81.9351      64 -81.9674      65 -81.6658
      66 -81.6534      67 -81.6206      68 -81.6200      69 -81.6474      70 -81.6152
      71 -81.5896      72 -81.6487      73 -81.5608      74 -82.9763      75 -81.6101
      76 -81.6349      77 -81.5982      78 -81.7027      79 -81.5991      80 -63.5666
      81 -63.3880      82 -63.4129      83 -63.3864      84 -64.0402      85 -63.3800
      86 -63.4296      87 -63.3530      88 -63.3873      89 -63.4464      90 -63.4527
      91 -63.5153      92 -63.4147      93 -63.3735      94 -63.5546      95 -63.4455
      96 -64.4198      97 -64.3860      98 -64.2648      99 -64.2251     100 -64.2224
     101 -64.2650     102 -64.2294     103 -64.2055     104 -64.2703     105 -64.1866
     106 -65.1191     107 -64.2340     108 -64.2684     109 -64.2080     110 -64.3380
     111 -64.2016     112 -63.3056     113 -64.1673     114 -63.3014     115 -63.3251
     116 -63.3057     117 -63.3549     118 -63.3046     119 -63.2959     120 -63.3241
     121 -63.2993     122 -63.5119     123 -63.4586     124 -63.4089     125 -63.2685
     126 -63.4204     127 -63.2916     128 -64.3797     129 -64.2211     130 -64.1297
     131 -64.1515     132 -64.1280     133 -64.1483     134 -64.1190     135 -64.0892
     136 -64.1498     137 -64.0708     138 -65.0149     139 -64.1089     140 -64.1371
     141 -64.0803     142 -64.2886     143 -64.0873     144 -64.0093     145 -63.0764
     146 -63.1534     147 -63.0574     148 -63.1083     149 -63.0745     150 -63.0927
     151 -63.0508     152 -63.1101     153 -63.0331     154 -64.3095     155 -63.0874
     156 -63.0828     157 -63.0876     158 -63.1493     159 -63.0944     160 -64.1403
     161 -64.3396     162 -64.1972     163 -64.1869     164 -64.1030     165 -64.1356
     166 -64.1442     167 -64.1302     168 -64.3147     169 -64.1025     170 -64.3123
     171 -64.1262     172 -64.2777     173 -64.1024     174 -64.1604     175 -64.0750
     176 -63.1179     177 -63.0208     178 -66.9593     179 -63.0755     180 -63.0786
     181 -63.0451     182 -63.1677     183 -63.0587     184 -63.4329     185 -63.1379
     186 -63.1196     187 -63.0468     188 -63.0743     189 -63.1405     190 -63.0589
     191 -63.0822     192 -64.2685     193 -64.1883     194 -64.4627     195 -64.2676
     196 -64.2392     197 -64.1692     198 -64.2881     199 -64.2003     200 -64.2129
     201 -64.5245     202 -64.2075     203 -64.2102     204 -64.1880     205 -64.3165
     206 -64.1824     207 -64.1947     208 -42.8633



 E-fermi :  -1.4977     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4976843912

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7554      1.00000
      2     -23.8547      1.00000
      3     -23.7336      1.00000
      4     -23.7226      1.00000
      5     -23.6976      1.00000
      6     -23.6177      1.00000
      7     -23.5657      1.00000
      8     -23.5339      1.00000
      9     -23.4841      1.00000
     10     -23.4753      1.00000
     11     -23.3458      1.00000
     12     -23.3326      1.00000
     13     -23.2879      1.00000
     14     -23.2375      1.00000
     15     -23.2110      1.00000
     16     -23.2041      1.00000
     17     -23.1875      1.00000
     18     -23.1577      1.00000
     19     -23.0653      1.00000
     20     -23.0297      1.00000
     21     -22.9928      1.00000
     22     -22.9828      1.00000
     23     -22.9622      1.00000
     24     -22.9410      1.00000
     25     -22.9346      1.00000
     26     -22.9154      1.00000
     27     -22.9061      1.00000
     28     -22.8774      1.00000
     29     -22.8585      1.00000
     30     -22.7050      1.00000
     31     -22.6005      1.00000
     32     -22.5845      1.00000
     33     -22.5493      1.00000
     34     -22.4668      1.00000
     35     -22.4544      1.00000
     36     -22.3762      1.00000
     37     -22.3619      1.00000
     38     -22.3280      1.00000
     39     -22.3036      1.00000
     40     -22.2848      1.00000
     41     -22.2736      1.00000
     42     -22.2672      1.00000
     43     -22.2596      1.00000
     44     -22.2224      1.00000
     45     -22.1939      1.00000
     46     -22.1277      1.00000
     47     -22.1141      1.00000
     48     -21.9625      1.00000
     49     -21.9025      1.00000
     50     -21.8807      1.00000
     51     -21.8626      1.00000
     52     -21.8536      1.00000
     53     -21.8526      1.00000
     54     -21.8451      1.00000
     55     -21.7984      1.00000
     56     -21.7969      1.00000
     57     -21.7740      1.00000
     58     -21.7676      1.00000
     59     -21.7623      1.00000
     60     -21.7530      1.00000
     61     -21.7501      1.00000
     62     -21.7472      1.00000
     63     -21.7436      1.00000
     64     -21.7349      1.00000
     65     -21.7272      1.00000
     66     -21.7195      1.00000
     67     -21.7140      1.00000
     68     -21.7065      1.00000
     69     -21.6725      1.00000
     70     -21.6194      1.00000
     71     -21.4941      1.00000
     72     -21.4853      1.00000
     73     -21.4621      1.00000
     74     -21.4166      1.00000
     75     -21.4069      1.00000
     76     -21.3826      1.00000
     77     -21.3658      1.00000
     78     -21.3491      1.00000
     79     -21.3307      1.00000
     80     -21.3202      1.00000
     81     -21.3027      1.00000
     82     -21.2946      1.00000
     83     -21.2774      1.00000
     84     -21.2622      1.00000
     85     -21.2014      1.00000
     86     -21.1664      1.00000
     87     -21.1028      1.00000
     88     -21.0856      1.00000
     89     -21.0802      1.00000
     90     -21.0743      1.00000
     91     -21.0593      1.00000
     92     -21.0470      1.00000
     93     -21.0360      1.00000
     94     -21.0037      1.00000
     95     -20.9993      1.00000
     96     -20.9877      1.00000
     97     -20.9816      1.00000
     98     -20.9622      1.00000
     99     -20.9607      1.00000
    100     -20.9413      1.00000
    101     -20.9343      1.00000
    102     -20.9274      1.00000
    103     -20.9177      1.00000
    104     -20.9082      1.00000
    105     -20.9032      1.00000
    106     -20.8961      1.00000
    107     -20.8865      1.00000
    108     -20.8729      1.00000
    109     -20.8704      1.00000
    110     -20.8671      1.00000
    111     -20.8611      1.00000
    112     -20.8563      1.00000
    113     -20.8250      1.00000
    114     -20.8161      1.00000
    115     -20.7323      1.00000
    116     -20.7185      1.00000
    117     -20.7110      1.00000
    118     -20.6914      1.00000
    119     -20.6677      1.00000
    120     -20.6597      1.00000
    121     -20.6342      1.00000
    122     -20.5472      1.00000
    123     -20.5423      1.00000
    124     -20.5302      1.00000
    125     -20.5095      1.00000
    126     -20.4973      1.00000
    127     -20.4835      1.00000
    128     -20.4564      1.00000
    129     -13.6552      1.00000
    130     -13.6053      1.00000
    131     -13.5941      1.00000
    132     -13.5885      1.00000
    133     -13.5621      1.00000
    134     -13.5423      1.00000
    135     -13.5347      1.00000
    136     -13.5215      1.00000
    137     -13.5111      1.00000
    138     -13.5105      1.00000
    139     -13.5079      1.00000
    140     -13.4779      1.00000
    141     -13.4687      1.00000
    142     -13.4651      1.00000
    143     -13.4415      1.00000
    144     -13.4406      1.00000
    145     -13.4354      1.00000
    146     -13.4297      1.00000
    147     -13.4141      1.00000
    148     -13.4124      1.00000
    149     -13.4115      1.00000
    150     -13.4101      1.00000
    151     -13.4089      1.00000
    152     -13.4069      1.00000
    153     -13.4000      1.00000
    154     -13.3956      1.00000
    155     -13.3940      1.00000
    156     -13.3820      1.00000
    157     -13.3819      1.00000
    158     -13.3767      1.00000
    159     -13.3758      1.00000
    160     -13.3700      1.00000
    161     -13.3679      1.00000
    162     -13.3655      1.00000
    163     -13.3642      1.00000
    164     -13.3560      1.00000
    165     -13.3556      1.00000
    166     -13.3542      1.00000
    167     -13.3458      1.00000
    168     -13.3420      1.00000
    169     -13.3366      1.00000
    170     -13.3361      1.00000
    171     -13.3349      1.00000
    172     -13.3233      1.00000
    173     -13.3170      1.00000
    174     -13.3014      1.00000
    175     -13.2932      1.00000
    176     -13.2841      1.00000
    177     -11.7513      1.00000
    178     -11.4756      1.00000
    179     -11.4040      1.00000
    180     -11.2895      1.00000
    181     -11.1296      1.00000
    182     -11.0516      1.00000
    183     -10.8974      1.00000
    184     -10.8793      1.00000
    185     -10.7971      1.00000
    186     -10.7480      1.00000
    187     -10.7318      1.00000
    188     -10.6744      1.00000
    189     -10.6175      1.00000
    190     -10.5963      1.00000
    191     -10.5679      1.00000
    192     -10.4717      1.00000
    193     -10.3254      1.00000
    194     -10.1875      1.00000
    195     -10.1444      1.00000
    196     -10.0970      1.00000
    197     -10.0811      1.00000
    198     -10.0098      1.00000
    199     -10.0030      1.00000
    200      -9.9523      1.00000
    201      -9.8755      1.00000
    202      -9.8467      1.00000
    203      -9.8268      1.00000
    204      -9.7598      1.00000
    205      -9.7025      1.00000
    206      -9.6158      1.00000
    207      -9.5156      1.00000
    208      -9.3502      1.00000
    209      -9.2949      1.00000
    210      -9.2165      1.00000
    211      -9.0611      1.00000
    212      -8.9761      1.00000
    213      -8.9107      1.00000
    214      -8.8714      1.00000
    215      -8.8382      1.00000
    216      -8.8250      1.00000
    217      -8.8138      1.00000
    218      -8.7798      1.00000
    219      -8.7551      1.00000
    220      -8.7536      1.00000
    221      -8.6401      1.00000
    222      -8.5633      1.00000
    223      -8.5183      1.00000
    224      -8.4091      1.00000
    225      -8.3657      1.00000
    226      -8.2502      1.00000
    227      -8.2267      1.00000
    228      -8.1775      1.00000
    229      -8.1353      1.00000
    230      -8.0737      1.00000
    231      -8.0159      1.00000
    232      -7.9758      1.00000
    233      -7.9620      1.00000
    234      -7.9254      1.00000
    235      -7.9079      1.00000
    236      -7.8982      1.00000
    237      -7.8896      1.00000
    238      -7.8640      1.00000
    239      -7.8489      1.00000
    240      -7.8190      1.00000
    241      -7.8115      1.00000
    242      -7.8083      1.00000
    243      -7.7839      1.00000
    244      -7.7509      1.00000
    245      -7.7298      1.00000
    246      -7.7082      1.00000
    247      -7.6849      1.00000
    248      -7.6608      1.00000
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    250      -7.6339      1.00000
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    252      -7.5189      1.00000
    253      -7.5065      1.00000
    254      -7.4954      1.00000
    255      -7.4741      1.00000
    256      -7.4398      1.00000
    257      -7.4318      1.00000
    258      -7.3837      1.00000
    259      -7.3494      1.00000
    260      -7.3146      1.00000
    261      -7.2907      1.00000
    262      -7.2582      1.00000
    263      -7.0126      1.00000
    264      -6.8944      1.00000
    265      -6.8666      1.00000
    266      -6.8270      1.00000
    267      -6.7731      1.00000
    268      -6.7617      1.00000
    269      -6.7427      1.00000
    270      -6.7382      1.00000
    271      -6.7049      1.00000
    272      -6.6999      1.00000
    273      -6.6928      1.00000
    274      -6.6761      1.00000
    275      -6.6461      1.00000
    276      -6.6278      1.00000
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    278      -6.5833      1.00000
    279      -6.5700      1.00000
    280      -6.5358      1.00000
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    282      -6.5015      1.00000
    283      -6.4682      1.00000
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    292      -6.2819      1.00000
    293      -6.2675      1.00000
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    296      -6.2105      1.00000
    297      -6.2023      1.00000
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    299      -6.1845      1.00000
    300      -6.1418      1.00000
    301      -6.1122      1.00000
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    534      -2.4167      1.00000
    535      -2.4130      1.00000
    536      -2.3929      1.00000
    537      -2.3765      1.00000
    538      -2.3748      1.00000
    539      -2.3687      1.00000
    540      -2.3213      1.00000
    541      -2.3096      1.00000
    542      -2.2955      1.00000
    543      -2.2814      1.00000
    544      -2.2671      1.00000
    545      -2.2446      1.00000
    546      -2.1992      1.00000
    547      -2.1847      1.00000
    548      -2.1519      1.00000
    549      -2.1287      1.00000
    550      -2.0880      1.00000
    551      -2.0684      1.00000
    552      -2.0137      1.00000
    553      -2.0008      1.00000
    554      -1.9626      1.00000
    555      -1.9284      1.00000
    556      -1.9120      1.00000
    557      -1.9006      1.00000
    558      -1.8973      1.00000
    559      -1.8768      1.00000
    560      -1.8655      1.00000
    561      -1.8549      1.00000
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    563      -1.8022      1.00000
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    566       5.7937      0.00000
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    569       7.1312      0.00000
    570       7.1574      0.00000
    571       7.2329      0.00000
    572       7.2660      0.00000
    573       7.3133      0.00000
    574       7.3288      0.00000
    575       7.4502      0.00000
    576       7.5135      0.00000
    577       7.5545      0.00000
    578       7.5859      0.00000
    579       7.9451      0.00000
    580       8.1857      0.00000
    581       8.2898      0.00000
    582       8.3428      0.00000
    583       8.3738      0.00000
    584       8.4139      0.00000
    585       8.4364      0.00000
    586       8.4561      0.00000
    587       8.5149      0.00000
    588       8.5595      0.00000
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    600       9.0943      0.00000
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    603       9.2027      0.00000
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    609       9.3103      0.00000
    610       9.3199      0.00000
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    612       9.3715      0.00000
    613       9.3892      0.00000
    614       9.3945      0.00000
    615       9.4168      0.00000
    616       9.4401      0.00000
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    619       9.4895      0.00000
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    632       9.7880      0.00000
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    636       9.8316      0.00000
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    638       9.8535      0.00000
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    640       9.8727      0.00000
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    644       9.9848      0.00000
    645       9.9961      0.00000
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    670      10.5385      0.00000
    671      10.5597      0.00000
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    677      10.6962      0.00000
    678      10.7127      0.00000
    679      10.7411      0.00000
    680      10.7799      0.00000
 Fermi energy:        -1.4976843912

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0755      1.00000
      2     -23.7398      1.00000
      3     -23.7113      1.00000
      4     -23.6904      1.00000
      5     -23.6178      1.00000
      6     -23.5898      1.00000
      7     -23.5590      1.00000
      8     -23.5328      1.00000
      9     -23.4778      1.00000
     10     -23.3275      1.00000
     11     -23.3124      1.00000
     12     -23.2804      1.00000
     13     -23.2347      1.00000
     14     -23.2090      1.00000
     15     -23.2031      1.00000
     16     -23.1803      1.00000
     17     -23.1574      1.00000
     18     -23.0839      1.00000
     19     -23.0189      1.00000
     20     -22.9857      1.00000
     21     -22.9742      1.00000
     22     -22.9541      1.00000
     23     -22.9400      1.00000
     24     -22.9303      1.00000
     25     -22.9153      1.00000
     26     -22.9058      1.00000
     27     -22.8774      1.00000
     28     -22.8585      1.00000
     29     -22.7585      1.00000
     30     -22.5877      1.00000
     31     -22.5600      1.00000
     32     -22.5406      1.00000
     33     -22.4665      1.00000
     34     -22.4557      1.00000
     35     -22.3766      1.00000
     36     -22.3594      1.00000
     37     -22.3193      1.00000
     38     -22.3016      1.00000
     39     -22.2797      1.00000
     40     -22.2711      1.00000
     41     -22.2586      1.00000
     42     -22.2488      1.00000
     43     -22.2220      1.00000
     44     -22.1921      1.00000
     45     -22.1191      1.00000
     46     -22.1011      1.00000
     47     -21.9578      1.00000
     48     -21.8993      1.00000
     49     -21.8785      1.00000
     50     -21.8586      1.00000
     51     -21.8512      1.00000
     52     -21.8444      1.00000
     53     -21.7981      1.00000
     54     -21.7969      1.00000
     55     -21.7740      1.00000
     56     -21.7675      1.00000
     57     -21.7624      1.00000
     58     -21.7529      1.00000
     59     -21.7501      1.00000
     60     -21.7482      1.00000
     61     -21.7435      1.00000
     62     -21.7350      1.00000
     63     -21.7275      1.00000
     64     -21.7194      1.00000
     65     -21.7139      1.00000
     66     -21.6733      1.00000
     67     -21.6679      1.00000
     68     -21.5130      1.00000
     69     -21.5003      1.00000
     70     -21.4729      1.00000
     71     -21.4307      1.00000
     72     -21.4154      1.00000
     73     -21.4027      1.00000
     74     -21.3747      1.00000
     75     -21.3582      1.00000
     76     -21.3376      1.00000
     77     -21.3221      1.00000
     78     -21.3063      1.00000
     79     -21.3020      1.00000
     80     -21.2960      1.00000
     81     -21.2772      1.00000
     82     -21.2697      1.00000
     83     -21.2575      1.00000
     84     -21.2377      1.00000
     85     -21.1689      1.00000
     86     -21.1450      1.00000
     87     -21.0884      1.00000
     88     -21.0800      1.00000
     89     -21.0742      1.00000
     90     -21.0653      1.00000
     91     -21.0570      1.00000
     92     -21.0359      1.00000
     93     -21.0030      1.00000
     94     -20.9985      1.00000
     95     -20.9870      1.00000
     96     -20.9817      1.00000
     97     -20.9623      1.00000
     98     -20.9590      1.00000
     99     -20.9551      1.00000
    100     -20.9375      1.00000
    101     -20.9292      1.00000
    102     -20.9210      1.00000
    103     -20.9162      1.00000
    104     -20.9080      1.00000
    105     -20.9002      1.00000
    106     -20.8944      1.00000
    107     -20.8865      1.00000
    108     -20.8728      1.00000
    109     -20.8702      1.00000
    110     -20.8663      1.00000
    111     -20.8609      1.00000
    112     -20.8559      1.00000
    113     -20.8249      1.00000
    114     -20.8160      1.00000
    115     -20.7319      1.00000
    116     -20.7183      1.00000
    117     -20.7110      1.00000
    118     -20.6914      1.00000
    119     -20.6676      1.00000
    120     -20.6596      1.00000
    121     -20.6342      1.00000
    122     -20.5472      1.00000
    123     -20.5422      1.00000
    124     -20.5301      1.00000
    125     -20.5095      1.00000
    126     -20.4973      1.00000
    127     -20.4835      1.00000
    128     -20.4564      1.00000
    129     -13.6551      1.00000
    130     -13.6051      1.00000
    131     -13.5941      1.00000
    132     -13.5877      1.00000
    133     -13.5621      1.00000
    134     -13.5420      1.00000
    135     -13.5338      1.00000
    136     -13.5214      1.00000
    137     -13.5111      1.00000
    138     -13.5102      1.00000
    139     -13.5077      1.00000
    140     -13.4765      1.00000
    141     -13.4687      1.00000
    142     -13.4652      1.00000
    143     -13.4415      1.00000
    144     -13.4405      1.00000
    145     -13.4354      1.00000
    146     -13.4297      1.00000
    147     -13.4140      1.00000
    148     -13.4124      1.00000
    149     -13.4115      1.00000
    150     -13.4101      1.00000
    151     -13.4089      1.00000
    152     -13.4069      1.00000
    153     -13.4000      1.00000
    154     -13.3956      1.00000
    155     -13.3940      1.00000
    156     -13.3820      1.00000
    157     -13.3819      1.00000
    158     -13.3767      1.00000
    159     -13.3758      1.00000
    160     -13.3700      1.00000
    161     -13.3679      1.00000
    162     -13.3655      1.00000
    163     -13.3642      1.00000
    164     -13.3559      1.00000
    165     -13.3556      1.00000
    166     -13.3542      1.00000
    167     -13.3458      1.00000
    168     -13.3420      1.00000
    169     -13.3366      1.00000
    170     -13.3360      1.00000
    171     -13.3349      1.00000
    172     -13.3233      1.00000
    173     -13.3170      1.00000
    174     -13.3014      1.00000
    175     -13.2932      1.00000
    176     -13.2841      1.00000
    177     -11.7061      1.00000
    178     -11.4480      1.00000
    179     -11.3782      1.00000
    180     -11.2797      1.00000
    181     -11.0587      1.00000
    182     -10.9935      1.00000
    183     -10.8780      1.00000
    184     -10.8411      1.00000
    185     -10.7470      1.00000
    186     -10.7441      1.00000
    187     -10.6858      1.00000
    188     -10.6470      1.00000
    189     -10.6029      1.00000
    190     -10.5817      1.00000
    191     -10.5435      1.00000
    192     -10.4496      1.00000
    193     -10.2137      1.00000
    194     -10.1356      1.00000
    195     -10.1038      1.00000
    196     -10.0438      1.00000
    197     -10.0099      1.00000
    198      -9.9840      1.00000
    199      -9.9480      1.00000
    200      -9.8699      1.00000
    201      -9.8481      1.00000
    202      -9.7988      1.00000
    203      -9.7570      1.00000
    204      -9.6999      1.00000
    205      -9.2692      1.00000
    206      -9.1316      1.00000
    207      -8.9907      1.00000
    208      -8.9426      1.00000
    209      -8.8989      1.00000
    210      -8.8352      1.00000
    211      -8.8270      1.00000
    212      -8.8109      1.00000
    213      -8.8011      1.00000
    214      -8.7733      1.00000
    215      -8.7564      1.00000
    216      -8.6654      1.00000
    217      -8.5632      1.00000
    218      -8.4677      1.00000
    219      -8.4032      1.00000
    220      -8.3753      1.00000
    221      -8.2766      1.00000
    222      -8.1886      1.00000
    223      -8.1420      1.00000
    224      -8.0373      1.00000
    225      -8.0014      1.00000
    226      -7.9945      1.00000
    227      -7.9660      1.00000
    228      -7.9556      1.00000
    229      -7.9221      1.00000
    230      -7.9018      1.00000
    231      -7.8898      1.00000
    232      -7.8868      1.00000
    233      -7.8403      1.00000
    234      -7.8299      1.00000
    235      -7.8178      1.00000
    236      -7.8018      1.00000
    237      -7.7767      1.00000
    238      -7.7670      1.00000
    239      -7.7380      1.00000
    240      -7.7174      1.00000
    241      -7.7049      1.00000
    242      -7.6725      1.00000
    243      -7.6526      1.00000
    244      -7.6502      1.00000
    245      -7.5831      1.00000
    246      -7.5300      1.00000
    247      -7.5185      1.00000
    248      -7.5123      1.00000
    249      -7.4774      1.00000
    250      -7.4546      1.00000
    251      -7.4495      1.00000
    252      -7.3939      1.00000
    253      -7.3645      1.00000
    254      -7.3494      1.00000
    255      -7.3200      1.00000
    256      -7.2916      1.00000
    257      -7.2434      1.00000
    258      -6.9963      1.00000
    259      -6.8899      1.00000
    260      -6.8754      1.00000
    261      -6.8427      1.00000
    262      -6.7830      1.00000
    263      -6.7581      1.00000
    264      -6.7489      1.00000
    265      -6.7382      1.00000
    266      -6.7060      1.00000
    267      -6.6947      1.00000
    268      -6.6835      1.00000
    269      -6.6818      1.00000
    270      -6.6531      1.00000
    271      -6.6356      1.00000
    272      -6.6025      1.00000
    273      -6.5863      1.00000
    274      -6.5679      1.00000
    275      -6.5440      1.00000
    276      -6.5249      1.00000
    277      -6.5094      1.00000
    278      -6.4668      1.00000
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    280      -6.4246      1.00000
    281      -6.4114      1.00000
    282      -6.3697      1.00000
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    285      -6.3279      1.00000
    286      -6.3130      1.00000
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    289      -6.2410      1.00000
    290      -6.2313      1.00000
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    293      -6.1814      1.00000
    294      -6.1645      1.00000
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    296      -6.1180      1.00000
    297      -6.1091      1.00000
    298      -6.0782      1.00000
    299      -6.0653      1.00000
    300      -6.0434      1.00000
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    303      -6.0019      1.00000
    304      -5.9903      1.00000
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    311      -5.7260      1.00000
    312      -5.7060      1.00000
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    315      -5.5111      1.00000
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    317      -5.4494      1.00000
    318      -5.4336      1.00000
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    439      -3.4810      1.00000
    440      -3.4756      1.00000
    441      -3.4652      1.00000
    442      -3.4559      1.00000
    443      -3.4469      1.00000
    444      -3.4347      1.00000
    445      -3.4207      1.00000
    446      -3.4091      1.00000
    447      -3.4035      1.00000
    448      -3.3986      1.00000
    449      -3.3906      1.00000
    450      -3.3779      1.00000
    451      -3.3622      1.00000
    452      -3.3248      1.00000
    453      -3.3115      1.00000
    454      -3.3072      1.00000
    455      -3.2973      1.00000
    456      -3.2807      1.00000
    457      -3.2754      1.00000
    458      -3.2550      1.00000
    459      -3.2437      1.00000
    460      -3.2347      1.00000
    461      -3.2264      1.00000
    462      -3.2162      1.00000
    463      -3.2080      1.00000
    464      -3.1908      1.00000
    465      -3.1835      1.00000
    466      -3.1790      1.00000
    467      -3.1612      1.00000
    468      -3.1443      1.00000
    469      -3.1408      1.00000
    470      -3.1275      1.00000
    471      -3.1086      1.00000
    472      -3.0968      1.00000
    473      -3.0797      1.00000
    474      -3.0627      1.00000
    475      -3.0593      1.00000
    476      -3.0440      1.00000
    477      -3.0215      1.00000
    478      -3.0174      1.00000
    479      -3.0141      1.00000
    480      -3.0030      1.00000
    481      -2.9977      1.00000
    482      -2.9872      1.00000
    483      -2.9839      1.00000
    484      -2.9678      1.00000
    485      -2.9566      1.00000
    486      -2.9358      1.00000
    487      -2.9322      1.00000
    488      -2.9060      1.00000
    489      -2.8981      1.00000
    490      -2.8922      1.00000
    491      -2.8614      1.00000
    492      -2.8481      1.00000
    493      -2.8473      1.00000
    494      -2.8288      1.00000
    495      -2.8207      1.00000
    496      -2.8120      1.00000
    497      -2.8088      1.00000
    498      -2.7980      1.00000
    499      -2.7863      1.00000
    500      -2.7699      1.00000
    501      -2.7572      1.00000
    502      -2.7406      1.00000
    503      -2.7249      1.00000
    504      -2.7162      1.00000
    505      -2.7068      1.00000
    506      -2.6985      1.00000
    507      -2.6920      1.00000
    508      -2.6738      1.00000
    509      -2.6672      1.00000
    510      -2.6522      1.00000
    511      -2.6467      1.00000
    512      -2.6449      1.00000
    513      -2.6248      1.00000
    514      -2.5983      1.00000
    515      -2.5852      1.00000
    516      -2.5621      1.00000
    517      -2.5541      1.00000
    518      -2.5460      1.00000
    519      -2.5293      1.00000
    520      -2.5230      1.00000
    521      -2.5073      1.00000
    522      -2.4917      1.00000
    523      -2.4887      1.00000
    524      -2.4793      1.00000
    525      -2.4609      1.00000
    526      -2.4544      1.00000
    527      -2.4487      1.00000
    528      -2.4273      1.00000
    529      -2.4085      1.00000
    530      -2.3920      1.00000
    531      -2.3797      1.00000
    532      -2.3759      1.00000
    533      -2.3687      1.00000
    534      -2.3211      1.00000
    535      -2.3083      1.00000
    536      -2.2954      1.00000
    537      -2.2816      1.00000
    538      -2.2705      1.00000
    539      -2.2538      1.00000
    540      -2.1969      1.00000
    541      -2.1831      1.00000
    542      -2.1541      1.00000
    543      -2.1291      1.00000
    544      -2.0881      1.00000
    545      -2.0686      1.00000
    546      -2.0137      1.00000
    547      -2.0009      1.00000
    548      -1.9625      1.00000
    549      -1.9282      1.00000
    550      -1.9116      1.00000
    551      -1.9006      1.00000
    552      -1.8973      1.00000
    553      -1.8767      1.00000
    554      -1.8654      1.00000
    555      -1.8551      1.00000
    556      -1.8297      1.00000
    557      -1.8023      1.00000
    558      -1.7749      1.00000
    559      -1.7555      1.00000
    560       0.5001      0.00000
    561       3.6003      0.00000
    562       3.7906      0.00000
    563       3.9197      0.00000
    564       4.4270      0.00000
    565       4.5908      0.00000
    566       5.8318      0.00000
    567       6.9967      0.00000
    568       7.1229      0.00000
    569       7.1591      0.00000
    570       7.1662      0.00000
    571       7.2435      0.00000
    572       7.2699      0.00000
    573       7.3378      0.00000
    574       7.3463      0.00000
    575       7.4619      0.00000
    576       7.5351      0.00000
    577       7.5624      0.00000
    578       7.5895      0.00000
    579       7.9533      0.00000
    580       8.2429      0.00000
    581       8.3373      0.00000
    582       8.3681      0.00000
    583       8.4078      0.00000
    584       8.4448      0.00000
    585       8.4545      0.00000
    586       8.4739      0.00000
    587       8.5382      0.00000
    588       8.5719      0.00000
    589       8.6089      0.00000
    590       8.6558      0.00000
    591       8.6934      0.00000
    592       8.7470      0.00000
    593       8.8430      0.00000
    594       8.8604      0.00000
    595       8.8801      0.00000
    596       8.9659      0.00000
    597       9.0017      0.00000
    598       9.0483      0.00000
    599       9.1083      0.00000
    600       9.1238      0.00000
    601       9.1815      0.00000
    602       9.2077      0.00000
    603       9.2271      0.00000
    604       9.2588      0.00000
    605       9.2706      0.00000
    606       9.2874      0.00000
    607       9.3026      0.00000
    608       9.3063      0.00000
    609       9.3343      0.00000
    610       9.3548      0.00000
    611       9.3748      0.00000
    612       9.3895      0.00000
    613       9.4002      0.00000
    614       9.4210      0.00000
    615       9.4388      0.00000
    616       9.4494      0.00000
    617       9.4862      0.00000
    618       9.4940      0.00000
    619       9.5024      0.00000
    620       9.5350      0.00000
    621       9.5586      0.00000
    622       9.6012      0.00000
    623       9.6140      0.00000
    624       9.6255      0.00000
    625       9.6816      0.00000
    626       9.6862      0.00000
    627       9.6977      0.00000
    628       9.7338      0.00000
    629       9.7477      0.00000
    630       9.7729      0.00000
    631       9.7933      0.00000
    632       9.7979      0.00000
    633       9.8162      0.00000
    634       9.8295      0.00000
    635       9.8311      0.00000
    636       9.8415      0.00000
    637       9.8448      0.00000
    638       9.8655      0.00000
    639       9.8745      0.00000
    640       9.8913      0.00000
    641       9.9208      0.00000
    642       9.9418      0.00000
    643       9.9781      0.00000
    644       9.9932      0.00000
    645      10.0180      0.00000
    646      10.0506      0.00000
    647      10.0768      0.00000
    648      10.0943      0.00000
    649      10.1240      0.00000
    650      10.1473      0.00000
    651      10.1729      0.00000
    652      10.1974      0.00000
    653      10.2208      0.00000
    654      10.2458      0.00000
    655      10.2542      0.00000
    656      10.2651      0.00000
    657      10.3059      0.00000
    658      10.3197      0.00000
    659      10.3375      0.00000
    660      10.3593      0.00000
    661      10.3650      0.00000
    662      10.3786      0.00000
    663      10.3960      0.00000
    664      10.4033      0.00000
    665      10.4338      0.00000
    666      10.4371      0.00000
    667      10.4959      0.00000
    668      10.5273      0.00000
    669      10.5442      0.00000
    670      10.5507      0.00000
    671      10.5777      0.00000
    672      10.5965      0.00000
    673      10.6006      0.00000
    674      10.6149      0.00000
    675      10.6311      0.00000
    676      10.6599      0.00000
    677      10.6944      0.00000
    678      10.7146      0.00000
    679      10.7286      0.00000
    680      10.7604      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
-14.285  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.003  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.334   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.812  -0.078   0.138  -0.041   0.001   0.013  -0.009   0.028  -0.005   0.005
  0.075   2.551  -0.017  -0.078  -0.574   0.013  -0.055   0.000  -0.005   0.019  -0.009   0.001  -0.003
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.047  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.812  -0.078   0.138   0.833   0.082  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.078  -0.574   0.013   0.082   0.609  -0.008   0.061   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.052  -0.003   0.023   0.004   0.012   0.014  -0.008
 -0.041  -0.055   0.047   0.046   0.061  -0.052   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.023  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.019  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.005  -0.003   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.892
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.665   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.664   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   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        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.699   0.000   5.255
   86        1.556   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.260
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.885
--------------------------------------------------
tot        238.817 628.484   6.287 873.589



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000   0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000   0.000
  144        0.009   0.162   0.000   0.170
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    621.6697: real time    624.8065
    FORNL :  cpu time      2.3089: real time      2.3201
    STRESS:  cpu time      7.1026: real time      7.1372
    FORCOR:  cpu time      3.6591: real time      3.6772
    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  -14527.49299-13349.07900-14538.88267   290.60522  -263.89738   851.11028
  Hartree  8697.90267  9742.89913  8649.94135   181.20688  -190.40135   692.40658
  E(xc)   -3261.23936 -3257.20283 -3260.40808    -0.92250     0.10681     0.38173
  Local  -10015.88578-12220.13729 -9920.51936  -466.06309   454.43186 -1543.14852
  n-local  -530.15562  -580.34300  -543.83641    13.08458    -2.19961    -4.61445
  augment   652.05992   658.07198   652.02811    -4.11018     0.30787    -0.37061
  Kinetic 19625.33357 19639.22682 19610.75786   -11.41093    12.40214     2.64931
  Fock    -3085.38623 -3082.40670 -3085.10269    -0.08530    -1.04222     0.53573
  -------------------------------------------------------------------------------------
  Total     -47.64344   -51.75051   -38.80152     2.30467     9.70812    -1.04994
  in kB     -25.18626   -27.35743   -20.51207     1.21834     5.13211    -0.55504
  external pressure =      -24.35 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
 -----------------------------------------------------------------------------------------------
   0.489E+01 -.426E+01 0.236E+02   -.531E+01 0.463E+01 -.232E+02   0.311E+00 -.271E+00 -.322E+00
   0.206E+01 -.101E+02 0.250E+02   -.238E+01 0.984E+01 -.245E+02   0.242E+00 0.227E+00 -.416E+00
   0.280E+02 -.107E+02 0.320E+02   -.274E+02 0.944E+01 -.314E+02   -.453E+00 0.953E+00 -.439E+00
   0.530E+01 -.798E+01 0.288E+02   -.553E+01 0.763E+01 -.283E+02   0.167E+00 0.255E+00 -.354E+00
   0.384E+01 -.575E+01 0.276E+02   -.413E+01 0.552E+01 -.270E+02   0.213E+00 0.170E+00 -.389E+00
   0.703E+01 -.732E+01 0.236E+02   -.728E+01 0.702E+01 -.231E+02   0.182E+00 0.218E+00 -.349E+00
   -.142E+02 -.129E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.585E+00 0.384E+00 -.483E+00
   0.265E+01 -.795E+00 0.186E+02   -.303E+01 0.599E+00 -.183E+02   0.284E+00 0.143E+00 -.201E+00
   -.532E+01 0.145E+02 -.292E+02   0.541E+01 -.139E+02 0.286E+02   -.640E-01 -.468E+00 0.469E+00
   -.673E+01 0.446E+01 -.202E+02   0.692E+01 -.421E+01 0.199E+02   -.138E+00 -.190E+00 0.204E+00
   -.907E+00 -.148E+02 -.382E+02   0.133E+01 0.142E+02 0.371E+02   -.315E+00 0.462E+00 0.776E+00
   -.431E+01 0.547E+01 -.253E+02   0.464E+01 -.521E+01 0.248E+02   -.240E+00 -.196E+00 0.337E+00
   -.292E+01 0.922E+01 -.268E+02   0.336E+01 -.879E+01 0.262E+02   -.324E+00 -.315E+00 0.449E+00
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   0.140E+02 0.819E+01 -.148E+03   -.194E+02 -.900E+01 0.174E+03   0.442E+01 0.639E+00 -.208E+02
   0.130E+02 -.177E+01 -.153E+03   -.172E+02 0.313E+01 0.177E+03   0.344E+01 -.112E+01 -.197E+02
   0.132E+02 0.136E+02 -.143E+03   -.190E+02 -.148E+02 0.168E+03   0.467E+01 0.944E+00 -.203E+02
   0.150E+02 0.115E+02 -.147E+03   -.214E+02 -.124E+02 0.171E+03   0.518E+01 0.736E+00 -.193E+02
   0.128E+02 0.869E+01 -.149E+03   -.179E+02 -.947E+01 0.174E+03   0.411E+01 0.614E+00 -.203E+02
   0.924E+01 0.469E+01 -.148E+03   -.139E+02 -.505E+01 0.173E+03   0.379E+01 0.289E+00 -.202E+02
   0.626E+01 0.941E+01 -.147E+03   -.108E+02 -.103E+02 0.172E+03   0.369E+01 0.740E+00 -.202E+02
   0.125E+02 0.125E+02 -.148E+03   -.179E+02 -.137E+02 0.173E+03   0.440E+01 0.934E+00 -.202E+02
   -.267E+01 -.116E+02 0.154E+03   0.852E+01 0.131E+02 -.180E+03   -.474E+01 -.122E+01 0.205E+02
   -.113E+02 -.769E+01 0.146E+03   0.164E+02 0.862E+01 -.171E+03   -.416E+01 -.742E+00 0.202E+02
   -.152E+02 -.907E+01 0.148E+03   0.212E+02 0.859E+01 -.173E+03   -.487E+01 0.407E+00 0.203E+02
   -.127E+02 -.942E+01 0.148E+03   0.182E+02 0.979E+01 -.173E+03   -.448E+01 -.290E+00 0.203E+02
   -.261E+02 -.200E+02 0.154E+03   0.304E+02 0.216E+02 -.179E+03   -.351E+01 -.132E+01 0.205E+02
   -.116E+02 -.697E+01 0.143E+03   0.166E+02 0.783E+01 -.168E+03   -.401E+01 -.692E+00 0.202E+02
   -.144E+02 -.476E+01 0.149E+03   0.196E+02 0.523E+01 -.174E+03   -.425E+01 -.377E+00 0.203E+02
   -.143E+02 -.911E+01 0.147E+03   0.196E+02 0.974E+01 -.172E+03   -.426E+01 -.502E+00 0.202E+02
   -.102E+03 0.392E+02 -.762E+01   0.122E+03 -.456E+02 0.111E+02   -.161E+02 0.522E+01 -.282E+01
   -.107E+03 0.382E+02 -.767E+01   0.127E+03 -.447E+02 0.113E+02   -.162E+02 0.532E+01 -.294E+01
   -.840E+02 0.992E+02 0.308E+02   0.105E+03 -.103E+03 -.275E+02   -.172E+02 0.302E+01 -.270E+01
   -.109E+03 0.452E+02 -.656E+01   0.129E+03 -.520E+02 0.104E+02   -.161E+02 0.556E+01 -.310E+01
   -.109E+03 0.420E+02 -.601E+01   0.129E+03 -.485E+02 0.951E+01   -.163E+02 0.531E+01 -.282E+01
   -.107E+03 0.398E+02 -.825E+01   0.127E+03 -.463E+02 0.116E+02   -.162E+02 0.529E+01 -.274E+01
   -.112E+03 0.406E+02 -.235E+01   0.133E+03 -.474E+02 0.584E+01   -.168E+02 0.548E+01 -.281E+01
   -.106E+03 0.449E+02 -.878E+01   0.126E+03 -.515E+02 0.121E+02   -.163E+02 0.535E+01 -.268E+01
   0.119E+03 -.432E+02 0.180E+02   -.139E+03 0.502E+02 -.212E+02   0.167E+02 -.565E+01 0.251E+01
   0.107E+03 -.350E+02 0.717E+01   -.127E+03 0.413E+02 -.109E+02   0.161E+02 -.515E+01 0.305E+01
   0.106E+03 -.422E+02 0.473E+01   -.126E+03 0.485E+02 -.809E+01   0.163E+02 -.511E+01 0.271E+01
   0.108E+03 -.427E+02 0.502E+01   -.128E+03 0.490E+02 -.853E+01   0.162E+02 -.518E+01 0.283E+01
   0.106E+03 -.434E+02 0.943E+01   -.126E+03 0.499E+02 -.129E+02   0.163E+02 -.529E+01 0.276E+01
   0.103E+03 -.382E+02 0.368E+01   -.123E+03 0.449E+02 -.749E+01   0.159E+02 -.547E+01 0.307E+01
   0.105E+03 -.414E+02 0.648E+01   -.125E+03 0.478E+02 -.101E+02   0.162E+02 -.523E+01 0.288E+01
   0.106E+03 -.441E+02 0.600E+01   -.125E+03 0.509E+02 -.989E+01   0.159E+02 -.552E+01 0.314E+01
   -.705E+02 -.543E+02 0.749E+02   0.848E+02 0.604E+02 -.887E+02   -.116E+02 -.493E+01 0.112E+02
   -.722E+02 -.494E+02 0.739E+02   0.859E+02 0.558E+02 -.875E+02   -.111E+02 -.519E+01 0.110E+02
   -.743E+02 -.450E+02 0.788E+02   0.886E+02 0.539E+02 -.922E+02   -.116E+02 -.721E+01 0.108E+02
   -.750E+02 -.485E+02 0.777E+02   0.886E+02 0.554E+02 -.912E+02   -.110E+02 -.561E+01 0.109E+02
   -.749E+02 -.533E+02 0.721E+02   0.885E+02 0.600E+02 -.849E+02   -.110E+02 -.545E+01 0.104E+02
   -.735E+02 -.485E+02 0.732E+02   0.872E+02 0.551E+02 -.869E+02   -.111E+02 -.535E+01 0.110E+02
   -.716E+02 -.448E+02 0.701E+02   0.856E+02 0.515E+02 -.830E+02   -.113E+02 -.546E+01 0.104E+02
   -.748E+02 -.469E+02 0.739E+02   0.884E+02 0.535E+02 -.876E+02   -.110E+02 -.532E+01 0.111E+02
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   0.737E+02 0.498E+02 -.753E+02   -.874E+02 -.571E+02 0.891E+02   0.111E+02 0.587E+01 -.112E+02
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   0.737E+02 0.499E+02 -.769E+02   -.875E+02 -.566E+02 0.907E+02   0.112E+02 0.543E+01 -.111E+02
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 -----------------------------------------------------------------------------------------------
   -.104E+01 -.327E+01 0.447E+01   0.860E-12 0.110E-12 0.265E-12   0.148E+01 0.210E+01 -.385E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60826      2.76178      4.92534        -0.001176      0.006696     -0.006004
      1.61529     -1.00528     11.89855        -0.000157      0.000100      0.002131
      2.01362     10.04251      4.98108        -0.003306      0.003821     -0.000835
     -0.17285      6.50472     11.86912        -0.000469     -0.000589      0.000111
     10.92117      2.64580      4.97655         0.002098     -0.000703      0.000886
      8.94924     -1.00327     11.84955         0.000035     -0.000627      0.000256
      9.00660     10.07446      5.01884         0.001957      0.001511     -0.001246
      7.11743      6.52792     11.79999        -0.000018     -0.001291      0.000971
     -0.10002      1.27843      1.86853         0.001605     -0.000124     -0.000887
     -2.08387     -2.46216      8.83767         0.001017     -0.000653      0.000598
     -1.86339      8.61663      1.82936        -0.000443      0.002611      0.001456
     -3.85066      5.08404      8.78747         0.001869      0.000787     -0.000383
      7.30557      1.25226      1.88794         0.001188     -0.000540     -0.001675
      5.33018     -2.48196      8.89311         0.000436     -0.004725      0.003507
      5.47630      8.72776      1.87649        -0.000041      0.000056      0.000465
      3.47556      5.08523      8.79603        -0.000270      0.000636      0.000069
      1.87423     -5.24903     12.33887         0.002224     -0.001260      0.000462
      2.03260      5.94773      5.46549        -0.000235      0.001989      0.000856
      0.05394      2.30133     12.34077         0.000017      0.000097      0.000454
     11.16654     -1.59441      5.45661         0.000576      0.000318     -0.000476
      9.18034     -5.23521     12.34149         0.002333     -0.001115     -0.000089
      9.35936      5.93240      5.45965         0.002236     -0.000979     -0.000672
      7.37649      2.28526     12.33975        -0.001195     -0.001985     -0.001802
     -0.29442      5.43623      1.40866        -0.000381      0.000474     -0.000274
     -2.27745      1.81391      8.30107         0.004264     -0.001030     -0.005402
     -2.11690     13.01706      1.36018        -0.004887      0.000776     -0.004317
     -4.09431      9.29947      8.31265         0.001601     -0.000089     -0.000477
      7.02226      5.43837      1.42543        -0.001980      0.001081      0.000050
      5.04543      1.78357      8.30169         0.000277     -0.001742     -0.001205
      5.22397     12.95624      1.41650        -0.001201     -0.001581      0.001094
      3.23962      9.32121      8.29436         0.000809     -0.000332      0.001342
      3.83210      5.40960      1.16485        -0.001716     -0.001089      0.000292
      1.84849      1.77426      8.05048        -0.005983      0.000651     -0.008222
      2.02283     12.89987      1.17801        -0.003998     -0.002600      0.000595
      0.03756      9.30513      8.02198        -0.011937      0.006145      0.005434
     11.15880      5.38590      1.17392         0.001963      0.001520     -0.000930
      9.18676      1.74371      8.06511        -0.003046     -0.005083     -0.005717
      9.34002     12.91138      1.16876        -0.002577     -0.003658     -0.000149
      7.36617      9.24554      8.07487        -0.013804      0.005347      0.009074
     -0.32159     -1.49533      5.75445         0.000129      0.007534     -0.002446
     -2.27255     -5.17036     12.56263        -0.000353     -0.000803      0.000297
     -2.09542      5.98067      5.70432         0.002563      0.004114     -0.003695
     -4.07820      2.33387     12.58080        -0.000791     -0.002565     -0.002373
      7.13217     -1.53927      5.71785         0.006769      0.000765      0.005428
      5.05726     -5.18145     12.58389         0.003872     -0.000453     -0.003171
      5.22955      5.98277      5.71690        -0.011713      0.000858      0.005952
      3.24535      2.34340     12.58595        -0.003190      0.001521     -0.004703
      3.78728      2.45142      1.03526         0.000497     -0.003349     -0.003041
      1.71161     -1.22685      8.04176        -0.006467      0.020483      0.003714
      1.96495      9.92901      1.07321        -0.002126     -0.001039     -0.000964
     -0.02141      6.30247      7.94886        -0.009052      0.004745     -0.002868
     11.10621      2.40654      1.07911         0.002712     -0.003899      0.002368
      9.16549     -1.23906      7.97815         0.006493      0.001826      0.009944
      9.30683      9.92664      1.07614        -0.004792      0.013882      0.007496
      7.31744      6.26875      7.95622         0.000175     -0.002521      0.000147
     -0.23072      1.47344      5.80855        -0.031695     -0.001016      0.013021
     -2.21772     -2.19317     12.67148        -0.002356     -0.000240      0.000992
     -2.05941      8.95612      5.81818         0.023049     -0.000670     -0.017400
     -4.01685      5.31219     12.67253        -0.002409     -0.002859     -0.001006
      7.08808      1.44074      5.81660        -0.010008     -0.007337      0.010335
      5.09833     -2.20252     12.69130         0.000888      0.000361     -0.000870
      5.29968      8.96246      5.81166         0.014550      0.001256     -0.012833
      3.29026      5.32337     12.67558         0.006561     -0.005398     -0.007513
      3.62285     -0.15466      2.65516        -0.007269     -0.003084     -0.003896
      1.63537     -3.85066      9.63495         0.000707     -0.001741      0.002293
      1.82795      7.31655      2.73499        -0.000940     -0.000081      0.000002
     -0.14819      3.69846      9.61831         0.000579     -0.000122      0.000267
     10.95335     -0.20648      2.74375         0.001060     -0.009749      0.001261
      8.97503     -3.85477      9.63095         0.001610     -0.000728      0.004000
      9.16329      7.31216      2.73875         0.009976      0.003670      0.011169
      7.18177      3.65709      9.62332        -0.001265     -0.002229      0.000608
     -0.09120      4.07144      4.13343        -0.000544      0.002366     -0.002239
     -2.07301      0.42354     11.01461         0.001748      0.000790     -0.000330
     -2.06299     11.53450      4.10053         0.003002      0.008169     -0.003519
     -3.87129      7.92583     11.02090        -0.005484      0.002053      0.000521
      7.22220      4.05734      4.14916         0.000497     -0.002363     -0.000414
      5.23731      0.41305     11.02366        -0.003721     -0.000430     -0.001435
      5.48061     11.56139      4.12163         0.004721     -0.008447     -0.007053
      3.44976      7.93568     11.01095         0.004787     -0.000209      0.001959
     -1.82236     -1.98456      5.83910        -0.002625      0.000154     -0.001479
     -3.79697     -5.61602     12.70987         0.002409      0.000495     -0.000235
     -3.62169      5.54553      5.83333        -0.002398      0.001462     -0.000564
     -5.60530      1.89397     12.71741        -0.001145     -0.001763     -0.000910
      5.61028     -2.03507      5.86927         0.000360      0.001940      0.006199
      3.53670     -5.64142     12.72589         0.000852     -0.001232     -0.001120
      3.69840      5.55234      5.84965         0.007300      0.002143     -0.000902
      1.71838      1.90676     12.73618        -0.001770     -0.000873      0.001843
      5.35947      5.84921      1.03729         0.000750     -0.000248      0.001813
      3.38207      2.18026      7.91100         0.002814      0.001077     -0.002423
      3.54742     13.34169      1.06307        -0.000748     -0.002249     -0.000154
      1.57310      9.71609      7.88569         0.007645      0.001179      0.000515
     12.68677      5.82801      1.03217        -0.001400     -0.000987     -0.000569
     10.70681      2.19854      7.90625        -0.000139      0.000300     -0.001628
     10.86602     13.36157      1.02572         0.000885      0.002337     -0.003755
      8.89103      9.68995      7.93512         0.007750     -0.000208     -0.000636
      3.93062      1.38850      2.25473         0.000552      0.002863     -0.001211
      1.82207     -2.25380      9.27840        -0.005842     -0.001869      0.006724
      2.09123      8.88404      2.31125        -0.000981     -0.001114     -0.001537
      0.10267      5.27310      9.20083        -0.000996      0.001059     -0.000303
     11.22006      1.35877      2.31703         0.000886      0.010253     -0.008896
      9.27240     -2.29186      9.20862         0.003663     -0.000162      0.002604
      9.42409      8.88155      2.31587        -0.001069     -0.004039      0.000178
      7.45043      5.21914      9.18746         0.002299     -0.000175     -0.004138
     -0.35302      2.50505      4.56329        -0.000464      0.003356     -0.004085
     -2.33877     -1.14380     11.43808         0.001191     -0.000329      0.000559
     -2.22948     10.00662      4.55966         0.005036      0.004983      0.001816
     -4.14332      6.36162     11.44445         0.000644     -0.000765      0.000329
      6.95767      2.49075      4.58463        -0.001019      0.002839     -0.003028
      4.97321     -1.15183     11.45746        -0.003038     -0.000935      0.001629
      5.18686     10.00440      4.56595         0.000293     -0.003229      0.004234
      3.18026      6.37025     11.43766        -0.001582     -0.001226      0.000434
      5.05232      2.37992      0.09001         0.003213     -0.002164      0.002449
      2.97655     -1.42281      7.07815         0.002492     -0.004791      0.003743
      3.22235      9.87535      0.10941        -0.002697      0.001292     -0.002350
      1.23924      6.22636      6.98877         0.003301      0.003536     -0.000107
     12.36930      2.32150      0.12120        -0.000657      0.000173      0.002498
     10.40709     -1.33177      6.99793         0.009423     -0.001773      0.001981
     10.57454      9.84689      0.12424         0.004257     -0.003378     -0.002277
      8.57147      6.20955      6.98689        -0.000729     -0.002510      0.001228
     -1.48521      1.54585      6.77272         0.010010      0.000776     -0.006194
     -3.47382     -2.12319     13.63807         0.001631     -0.000857     -0.000652
     -3.31145      9.03975      6.77487        -0.014610      0.007640      0.012586
     -5.28213      5.38486     13.62976        -0.003125     -0.001008     -0.003626
      5.81073      1.46858      6.76294         0.003741     -0.006100     -0.007316
      3.84159     -2.13575     13.65554        -0.002391     -0.000450      0.003175
      4.03045      9.05863      6.76093        -0.007878     -0.000290      0.006493
      2.02766      5.40591     13.63383        -0.008958      0.000887      0.004552
      4.83601     -1.09478      2.13084        -0.001314     -0.000659     -0.002911
      2.88566     -4.65575      8.95725         0.001759      0.001181     -0.005566
      3.05884      6.45404      2.11177        -0.001262     -0.002091     -0.000082
      1.08733      2.84477      8.97612         0.001757      0.003687     -0.001402
     12.18344     -1.07972      2.12568        -0.002972      0.000881      0.004163
     10.19641     -4.74169      9.01753         0.008514     -0.010748     -0.006101
     10.39940      6.44644      2.11940        -0.001141      0.000029      0.000321
      8.41742      2.78212      9.02100         0.004274     -0.000516      0.002874
     -1.32151      4.94343      4.75058         0.000180      0.003684     -0.002917
     -3.30752      1.28489     11.63883         0.000184      0.000702     -0.000379
      0.50082     -2.55120      4.82957        -0.001542      0.004494     -0.000350
     -5.10108      8.80791     11.62820         0.001618     -0.000398     -0.001987
      5.98853      4.92405      4.77182         0.003311     -0.005404     -0.002350
      4.00852      1.28908     11.63893        -0.000687     -0.000904     -0.001752
      4.27974     12.46030      4.75682        -0.003103      0.000261      0.002581
      2.22784      8.81312     11.63367         0.002334      0.003582      0.000446
      3.64548     -0.16544      4.26920        -0.005402     -0.003951     -0.001764
      1.75179     -3.92475     11.22187         0.000496     -0.001058     -0.000105
      1.91722      7.27548      4.33522         0.000078      0.000777     -0.000237
     -0.05470      3.63354     11.21498         0.001573      0.001767     -0.004329
     11.03327     -0.26023      4.34271        -0.001496     -0.000164      0.001541
      9.04235     -3.89858     11.22816        -0.000371      0.000523      0.000800
      9.24451      7.26660      4.33833        -0.001637     -0.000821     -0.005327
      7.24775      3.61992     11.22225        -0.002134     -0.001823     -0.000270
     -0.17015      4.10931      2.53508         0.001522      0.000642      0.002061
     -2.15319      0.47774      9.41665        -0.000036     -0.001984     -0.000792
     -1.96439     11.69999      2.54024         0.003840      0.007805      0.003753
     -3.94915      7.96598      9.42250         0.001094      0.000047     -0.002021
      7.13350      4.10565      2.55090        -0.000571     -0.002843      0.006354
      5.15274      0.44940      9.42287        -0.002100     -0.001292     -0.000095
      5.37586     11.61220      2.52698         0.000661      0.000593      0.002139
      3.35916      7.98902      9.41206         0.002230     -0.000478     -0.003336
      3.67008      3.90312      1.75407         0.001462     -0.001478      0.001410
      1.67069      0.26893      8.65275         0.000208     -0.012734     -0.004789
      1.84247     11.39783      1.77322        -0.001488      0.000459      0.001741
     -0.15444      7.79616      8.58874        -0.000435     -0.003053      0.001976
     11.00261      3.87944      1.76410         0.000432     -0.002125      0.001048
      9.05640      0.23333      8.65523         0.005542     -0.002827      0.000275
      9.21133     11.40262      1.76168         0.001754     -0.009133     -0.004241
      7.20341      7.73667      8.65275         0.000499     -0.001986     -0.001083
     -0.12615     -0.01271      5.14076        -0.001160     -0.001832     -0.000109
     -2.11335     -3.66209     11.97415         0.000434      0.000777     -0.001293
     -1.92433      7.49901      5.12803        -0.003295      0.008795     -0.000909
     -3.90730      3.84070     11.99465        -0.002642      0.001732     -0.001677
      7.21487     -0.03235      5.12493         0.004906     -0.002540      0.001510
      5.20532     -3.67187     11.99586        -0.000003      0.000482      0.000358
      5.39841      7.49019      5.13123         0.002391     -0.000362      0.004150
      3.40217      3.84995     11.99479        -0.003498      0.002609      0.001403
      1.31414      4.53929      4.72754        -0.001138      0.001301      0.000483
     -0.66978      0.89188     11.61153         0.000798      0.000159     -0.000772
     -0.49992     11.96211      4.63372        -0.002019      0.006477      0.009447
     -2.46465      8.37964     11.62133         0.001151     -0.000632      0.000818
      8.62994      4.52378      4.73512        -0.001484     -0.002811      0.000063
      6.64597      0.87996     11.60868        -0.000763     -0.000635      0.000090
      6.88920     12.01350      4.71545         0.000548      0.001078      0.002869
      4.86045      8.39492     11.59884         0.000954     -0.001753     -0.000094
      2.21121     -0.62058      2.08969         0.001788      0.006189     -0.006268
      0.24007     -4.33119      9.03421        -0.002378     -0.002051      0.001239
      0.41994      6.84847      2.14867        -0.000739     -0.000346     -0.000721
     -1.55260      3.22377      9.02956         0.001085      0.001849      0.001761
      9.54679     -0.67367      2.15386        -0.002212     -0.000354     -0.000512
      7.56626     -4.30366      9.02521        -0.001223     -0.000933     -0.000250
      7.75718      6.84452      2.15128        -0.008010     -0.003277     -0.003726
      5.78250      3.18852      9.01572         0.004382     -0.001519     -0.003732
      1.17532      1.77184      6.56765         0.009287      0.003041      0.004555
     -0.81823     -1.88327     13.44286         0.000799     -0.001406      0.001168
     -0.65802      9.36314      6.53633        -0.003687     -0.000667     -0.003091
     -2.62771      5.62789     13.45887        -0.002878     -0.001956     -0.000624
      8.47535      1.75602      6.59763         0.005743      0.000139      0.008544
      6.50013     -1.89530     13.45691        -0.002348     -0.001052      0.000148
      6.69109      9.27261      6.58953        -0.002890     -0.002888     -0.001919
      4.68536      5.62950     13.45375        -0.005246     -0.000038     -0.000186
      2.38673      2.12648      0.28158         0.004491      0.000914     -0.001525
      0.33621     -1.52662      7.23795        -0.000553      0.001965      0.001152
      0.56479      9.61537      0.30813        -0.003048      0.000127     -0.000405
     -1.41519      5.96360      7.18175         0.003974      0.005088      0.000071
      9.70918      2.10416      0.30507         0.001839      0.000550      0.000617
      7.77196     -1.54778      7.20318         0.004797     -0.003840     -0.001858
      7.90986      9.62647      0.30254         0.003976     -0.000858      0.005500
      5.91417      5.95887      7.19376        -0.000215     -0.004423      0.001955
      3.93165     -1.40918      5.54270         0.002860      0.008358      0.005649
 -----------------------------------------------------------------------------------
    total drift:                               -0.029763     -0.029599      0.028960


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80781240 eV

  energy  without entropy=    -2095.80781240  energy(sigma->0) =    -2095.80781240

 d Force = 0.8328005E-04[ 0.154E-04, 0.151E-03]  d Energy = 0.7610114E-04 0.718E-05
 d Force =-0.4428183E-01[-0.444E-01,-0.442E-01]  d Ewald  =-0.4428121E-01-0.618E-06


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


    POTLOK:  cpu time      7.5393: real time      7.5765


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.506E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2240
 eigenvalue spectrum of G is  0.2240


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


    WAVPRE:  cpu time      0.0333: real time      0.0397
    FEWALD:  cpu time      0.0126: real time      0.0127

 real space projection operators:
  total allocation   :      20742.82 KBytes
  max/ min on nodes  :       1240.32        469.71

    ORTHCH:  cpu time      0.5751: real time      0.5786
    POTLOK:  cpu time      2.8901: real time      2.9037
    EDDIAG:  cpu time    267.7208: real time    268.9510
    CHARGE:  cpu time      0.1708: real time      0.1716
 writing wavefunctions
     LOOP+:  cpu time   5813.2399: real time   5852.1671


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




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


    POTLOK:  cpu time      0.2005: real time      0.2016
    SETDIJ:  cpu time      2.6921: real time      2.7030
    TRIAL :  cpu time    271.3402: real time    272.6157
    CORREC:  cpu time    273.1337: real time    274.5327
    CHARGE:  cpu time      0.1670: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time    547.5442: real time    550.2316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3437694E-03  (-0.3377662E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134238 magnetization       3.8415998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.80369541
  -Hartree energ DENC   =    -27090.73623815
  -exchange      EXHF   =      4801.95618619
  -V(xc)+E(xc)   XCENC  =      1967.21891143
  PAW double counting   =    319004.75409310  -318127.23169928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74274473
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80746775 eV

  energy without entropy =    -2095.80746775  energy(sigma->0) =    -2095.80746775
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1991: real time      0.2004
    SETDIJ:  cpu time      2.6924: real time      2.7035
    TRIAL :  cpu time    374.0073: real time    375.7858
    CORREC:  cpu time    337.4046: real time    339.0051
    CHARGE:  cpu time      1.4229: real time      1.4293
    --------------------------------------------
      LOOP:  cpu time    715.7378: real time    719.1380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3378024E-03  (-0.5897644E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134897 magnetization       3.8416143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.80369541
  -Hartree energ DENC   =    -27090.71173284
  -exchange      EXHF   =      4801.95492367
  -V(xc)+E(xc)   XCENC  =      1967.21833945
  PAW double counting   =    319001.01644430  -318123.49324034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.76656348
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80780555 eV

  energy without entropy =    -2095.80780555  energy(sigma->0) =    -2095.80780555
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3712: real time      0.3731
    SETDIJ:  cpu time      2.6827: real time      2.6932
    TRIAL :  cpu time    274.8224: real time    276.2000
    CORREC:  cpu time    274.5458: real time    275.9833
    CHARGE:  cpu time      0.1658: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    552.6524: real time    555.4830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5897590E-04  (-0.1227192E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134809 magnetization       3.8416157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.80369541
  -Hartree energ DENC   =    -27090.73074076
  -exchange      EXHF   =      4801.95606453
  -V(xc)+E(xc)   XCENC  =      1967.21891752
  PAW double counting   =    319003.40641038  -318125.88387584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74866404
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80786452 eV

  energy without entropy =    -2095.80786452  energy(sigma->0) =    -2095.80786452
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1990: real time      0.2001
    SETDIJ:  cpu time      2.6848: real time      2.6954
    TRIAL :  cpu time    270.5529: real time    271.8483
    CORREC:  cpu time    271.9285: real time    273.2543
    CHARGE:  cpu time      0.1664: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time    545.5327: real time    548.1733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1227081E-04  (-0.2795034E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134564 magnetization       3.8416169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.80369541
  -Hartree energ DENC   =    -27090.73207269
  -exchange      EXHF   =      4801.95598409
  -V(xc)+E(xc)   XCENC  =      1967.21887310
  PAW double counting   =    319004.16422732  -318126.64165436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74725793
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80787679 eV

  energy without entropy =    -2095.80787679  energy(sigma->0) =    -2095.80787679
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1819: real time      0.1828
    SETDIJ:  cpu time      2.6853: real time      2.6956
    TRIAL :  cpu time    271.6619: real time    273.0669
    CORREC:  cpu time    272.9470: real time    274.2751
    CHARGE:  cpu time      0.1661: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time    547.6434: real time    550.4017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2797739E-05  (-0.7977318E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134541 magnetization       3.8416188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.80369541
  -Hartree energ DENC   =    -27090.73084720
  -exchange      EXHF   =      4801.95596170
  -V(xc)+E(xc)   XCENC  =      1967.21883648
  PAW double counting   =    319003.94156809  -318126.41884728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74857507
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80787959 eV

  energy without entropy =    -2095.80787959  energy(sigma->0) =    -2095.80787959
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1987: real time      0.1998
    SETDIJ:  cpu time      2.6855: real time      2.6956
    TRIAL :  cpu time    280.5296: real time    281.8647
    CORREC:  cpu time    275.4164: real time    276.7265
    EDDIAG:  cpu time    270.8523: real time    272.7897
    CHARGE:  cpu time      0.1715: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time    829.8551: real time    834.4576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7985072E-06  (-0.2712389E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134584 magnetization       3.8416192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.80369541
  -Hartree energ DENC   =    -27090.72973119
  -exchange      EXHF   =      4801.95602745
  -V(xc)+E(xc)   XCENC  =      1967.21881911
  PAW double counting   =    319003.62331503  -318126.10061314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74965053
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80788039 eV

  energy without entropy =    -2095.80788039  energy(sigma->0) =    -2095.80788039
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9514


 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  -5.2615       2  -5.0762       3  -5.3604       4  -5.0952       5  -5.1313
       6  -5.1149       7  -5.2073       8  -5.1465       9  -5.1569      10  -5.1603
      11  -5.3114      12  -5.0884      13  -5.1556      14  -5.2602      15  -5.1187
      16  -5.1328      17 -70.6340      18 -70.7540      19 -70.6933      20 -70.7539
      21 -70.7033      22 -70.7084      23 -70.6918      24 -70.7337      25 -70.6882
      26 -71.1074      27 -70.7601      28 -70.6996      29 -70.7419      30 -70.7492
      31 -70.8143      32 -81.9548      33 -82.0560      34 -82.0766      35 -82.1312
      36 -81.9644      37 -81.9645      38 -82.0107      39 -82.0028      40 -82.3117
      41 -81.9623      42 -82.0259      43 -81.9479      44 -82.1583      45 -81.9408
      46 -81.9854      47 -81.9335      48 -81.9592      49 -82.2700      50 -81.9812
      51 -81.9918      52 -81.9486      53 -81.9774      54 -81.9608      55 -81.9452
      56 -82.0240      57 -81.9418      58 -82.3290      59 -82.0044      60 -82.0497
      61 -81.9292      62 -82.0439      63 -81.9359      64 -81.9672      65 -81.6652
      66 -81.6536      67 -81.6206      68 -81.6208      69 -81.6486      70 -81.6147
      71 -81.5896      72 -81.6489      73 -81.5614      74 -82.9765      75 -81.6095
      76 -81.6329      77 -81.5985      78 -81.7033      79 -81.5995      80 -63.5664
      81 -63.3887      82 -63.4132      83 -63.3864      84 -64.0393      85 -63.3793
      86 -63.4302      87 -63.3537      88 -63.3865      89 -63.4466      90 -63.4522
      91 -63.5141      92 -63.4150      93 -63.3737      94 -63.5558      95 -63.4433
      96 -64.4191      97 -64.3846      98 -64.2651      99 -64.2247     100 -64.2221
     101 -64.2659     102 -64.2292     103 -64.2052     104 -64.2704     105 -64.1867
     106 -65.1195     107 -64.2335     108 -64.2670     109 -64.2080     110 -64.3390
     111 -64.2021     112 -63.3050     113 -64.1666     114 -63.3017     115 -63.3248
     116 -63.3055     117 -63.3548     118 -63.3040     119 -63.2951     120 -63.3280
     121 -63.2997     122 -63.5091     123 -63.4587     124 -63.4101     125 -63.2676
     126 -63.4184     127 -63.2911     128 -64.3794     129 -64.2217     130 -64.1297
     131 -64.1519     132 -64.1295     133 -64.1495     134 -64.1187     135 -64.0887
     136 -64.1505     137 -64.0713     138 -65.0147     139 -64.1091     140 -64.1353
     141 -64.0810     142 -64.2877     143 -64.0873     144 -64.0090     145 -63.0760
     146 -63.1536     147 -63.0577     148 -63.1090     149 -63.0755     150 -63.0931
     151 -63.0510     152 -63.1105     153 -63.0338     154 -64.3101     155 -63.0862
     156 -63.0813     157 -63.0881     158 -63.1502     159 -63.0940     160 -64.1396
     161 -64.3410     162 -64.1973     163 -64.1868     164 -64.1021     165 -64.1363
     166 -64.1466     167 -64.1295     168 -64.3155     169 -64.1024     170 -64.3138
     171 -64.1262     172 -64.2775     173 -64.1021     174 -64.1602     175 -64.0765
     176 -63.1181     177 -63.0213     178 -66.9593     179 -63.0747     180 -63.0776
     181 -63.0451     182 -63.1680     183 -63.0594     184 -63.4334     185 -63.1365
     186 -63.1199     187 -63.0475     188 -63.0746     189 -63.1404     190 -63.0571
     191 -63.0826     192 -64.2686     193 -64.1881     194 -64.4635     195 -64.2673
     196 -64.2394     197 -64.1690     198 -64.2878     199 -64.2017     200 -64.2131
     201 -64.5241     202 -64.2077     203 -64.2111     204 -64.1871     205 -64.3164
     206 -64.1823     207 -64.1940     208 -42.8626



 E-fermi :  -1.4999     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4998728240

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7555      1.00000
      2     -23.8549      1.00000
      3     -23.7342      1.00000
      4     -23.7225      1.00000
      5     -23.6974      1.00000
      6     -23.6181      1.00000
      7     -23.5655      1.00000
      8     -23.5338      1.00000
      9     -23.4844      1.00000
     10     -23.4755      1.00000
     11     -23.3457      1.00000
     12     -23.3325      1.00000
     13     -23.2877      1.00000
     14     -23.2375      1.00000
     15     -23.2110      1.00000
     16     -23.2042      1.00000
     17     -23.1878      1.00000
     18     -23.1581      1.00000
     19     -23.0654      1.00000
     20     -23.0302      1.00000
     21     -22.9928      1.00000
     22     -22.9825      1.00000
     23     -22.9622      1.00000
     24     -22.9409      1.00000
     25     -22.9345      1.00000
     26     -22.9156      1.00000
     27     -22.9061      1.00000
     28     -22.8775      1.00000
     29     -22.8590      1.00000
     30     -22.7051      1.00000
     31     -22.6008      1.00000
     32     -22.5843      1.00000
     33     -22.5492      1.00000
     34     -22.4669      1.00000
     35     -22.4548      1.00000
     36     -22.3766      1.00000
     37     -22.3620      1.00000
     38     -22.3279      1.00000
     39     -22.3033      1.00000
     40     -22.2847      1.00000
     41     -22.2737      1.00000
     42     -22.2673      1.00000
     43     -22.2596      1.00000
     44     -22.2225      1.00000
     45     -22.1941      1.00000
     46     -22.1278      1.00000
     47     -22.1147      1.00000
     48     -21.9631      1.00000
     49     -21.9034      1.00000
     50     -21.8804      1.00000
     51     -21.8629      1.00000
     52     -21.8532      1.00000
     53     -21.8524      1.00000
     54     -21.8453      1.00000
     55     -21.7984      1.00000
     56     -21.7967      1.00000
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    647      10.0520      0.00000
    648      10.0774      0.00000
    649      10.1164      0.00000
    650      10.1379      0.00000
    651      10.1529      0.00000
    652      10.1869      0.00000
    653      10.2062      0.00000
    654      10.2313      0.00000
    655      10.2379      0.00000
    656      10.2534      0.00000
    657      10.2942      0.00000
    658      10.3121      0.00000
    659      10.3324      0.00000
    660      10.3404      0.00000
    661      10.3529      0.00000
    662      10.3647      0.00000
    663      10.3887      0.00000
    664      10.3933      0.00000
    665      10.4207      0.00000
    666      10.4309      0.00000
    667      10.4813      0.00000
    668      10.5036      0.00000
    669      10.5227      0.00000
    670      10.5380      0.00000
    671      10.5592      0.00000
    672      10.5676      0.00000
    673      10.5924      0.00000
    674      10.6057      0.00000
    675      10.6214      0.00000
    676      10.6490      0.00000
    677      10.6954      0.00000
    678      10.7107      0.00000
    679      10.7399      0.00000
    680      10.7767      0.00000
 Fermi energy:        -1.4998728240

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0758      1.00000
      2     -23.7402      1.00000
      3     -23.7112      1.00000
      4     -23.6903      1.00000
      5     -23.6182      1.00000
      6     -23.5902      1.00000
      7     -23.5588      1.00000
      8     -23.5327      1.00000
      9     -23.4781      1.00000
     10     -23.3274      1.00000
     11     -23.3123      1.00000
     12     -23.2802      1.00000
     13     -23.2347      1.00000
     14     -23.2090      1.00000
     15     -23.2032      1.00000
     16     -23.1806      1.00000
     17     -23.1578      1.00000
     18     -23.0841      1.00000
     19     -23.0195      1.00000
     20     -22.9856      1.00000
     21     -22.9740      1.00000
     22     -22.9540      1.00000
     23     -22.9400      1.00000
     24     -22.9303      1.00000
     25     -22.9155      1.00000
     26     -22.9058      1.00000
     27     -22.8774      1.00000
     28     -22.8589      1.00000
     29     -22.7586      1.00000
     30     -22.5879      1.00000
     31     -22.5599      1.00000
     32     -22.5405      1.00000
     33     -22.4667      1.00000
     34     -22.4561      1.00000
     35     -22.3770      1.00000
     36     -22.3594      1.00000
     37     -22.3192      1.00000
     38     -22.3013      1.00000
     39     -22.2797      1.00000
     40     -22.2715      1.00000
     41     -22.2586      1.00000
     42     -22.2487      1.00000
     43     -22.2221      1.00000
     44     -22.1924      1.00000
     45     -22.1193      1.00000
     46     -22.1014      1.00000
     47     -21.9585      1.00000
     48     -21.9002      1.00000
     49     -21.8782      1.00000
     50     -21.8590      1.00000
     51     -21.8510      1.00000
     52     -21.8446      1.00000
     53     -21.7981      1.00000
     54     -21.7966      1.00000
     55     -21.7743      1.00000
     56     -21.7675      1.00000
     57     -21.7623      1.00000
     58     -21.7538      1.00000
     59     -21.7501      1.00000
     60     -21.7489      1.00000
     61     -21.7430      1.00000
     62     -21.7344      1.00000
     63     -21.7277      1.00000
     64     -21.7199      1.00000
     65     -21.7140      1.00000
     66     -21.6735      1.00000
     67     -21.6676      1.00000
     68     -21.5129      1.00000
     69     -21.4994      1.00000
     70     -21.4727      1.00000
     71     -21.4303      1.00000
     72     -21.4157      1.00000
     73     -21.4024      1.00000
     74     -21.3736      1.00000
     75     -21.3581      1.00000
     76     -21.3374      1.00000
     77     -21.3222      1.00000
     78     -21.3063      1.00000
     79     -21.3019      1.00000
     80     -21.2966      1.00000
     81     -21.2771      1.00000
     82     -21.2695      1.00000
     83     -21.2578      1.00000
     84     -21.2375      1.00000
     85     -21.1682      1.00000
     86     -21.1441      1.00000
     87     -21.0883      1.00000
     88     -21.0799      1.00000
     89     -21.0741      1.00000
     90     -21.0650      1.00000
     91     -21.0553      1.00000
     92     -21.0359      1.00000
     93     -21.0027      1.00000
     94     -20.9989      1.00000
     95     -20.9875      1.00000
     96     -20.9815      1.00000
     97     -20.9622      1.00000
     98     -20.9583      1.00000
     99     -20.9552      1.00000
    100     -20.9373      1.00000
    101     -20.9291      1.00000
    102     -20.9211      1.00000
    103     -20.9163      1.00000
    104     -20.9084      1.00000
    105     -20.9005      1.00000
    106     -20.8944      1.00000
    107     -20.8862      1.00000
    108     -20.8732      1.00000
    109     -20.8705      1.00000
    110     -20.8662      1.00000
    111     -20.8606      1.00000
    112     -20.8557      1.00000
    113     -20.8251      1.00000
    114     -20.8162      1.00000
    115     -20.7322      1.00000
    116     -20.7174      1.00000
    117     -20.7111      1.00000
    118     -20.6916      1.00000
    119     -20.6675      1.00000
    120     -20.6589      1.00000
    121     -20.6350      1.00000
    122     -20.5475      1.00000
    123     -20.5427      1.00000
    124     -20.5291      1.00000
    125     -20.5098      1.00000
    126     -20.4963      1.00000
    127     -20.4837      1.00000
    128     -20.4569      1.00000
    129     -13.6548      1.00000
    130     -13.6048      1.00000
    131     -13.5944      1.00000
    132     -13.5874      1.00000
    133     -13.5624      1.00000
    134     -13.5417      1.00000
    135     -13.5336      1.00000
    136     -13.5218      1.00000
    137     -13.5108      1.00000
    138     -13.5099      1.00000
    139     -13.5075      1.00000
    140     -13.4763      1.00000
    141     -13.4684      1.00000
    142     -13.4649      1.00000
    143     -13.4407      1.00000
    144     -13.4403      1.00000
    145     -13.4357      1.00000
    146     -13.4301      1.00000
    147     -13.4139      1.00000
    148     -13.4126      1.00000
    149     -13.4112      1.00000
    150     -13.4103      1.00000
    151     -13.4088      1.00000
    152     -13.4066      1.00000
    153     -13.4001      1.00000
    154     -13.3960      1.00000
    155     -13.3944      1.00000
    156     -13.3823      1.00000
    157     -13.3821      1.00000
    158     -13.3766      1.00000
    159     -13.3756      1.00000
    160     -13.3703      1.00000
    161     -13.3682      1.00000
    162     -13.3653      1.00000
    163     -13.3640      1.00000
    164     -13.3557      1.00000
    165     -13.3549      1.00000
    166     -13.3538      1.00000
    167     -13.3462      1.00000
    168     -13.3418      1.00000
    169     -13.3367      1.00000
    170     -13.3359      1.00000
    171     -13.3353      1.00000
    172     -13.3234      1.00000
    173     -13.3174      1.00000
    174     -13.3010      1.00000
    175     -13.2930      1.00000
    176     -13.2839      1.00000
    177     -11.7064      1.00000
    178     -11.4481      1.00000
    179     -11.3780      1.00000
    180     -11.2799      1.00000
    181     -11.0592      1.00000
    182     -10.9937      1.00000
    183     -10.8780      1.00000
    184     -10.8410      1.00000
    185     -10.7472      1.00000
    186     -10.7441      1.00000
    187     -10.6857      1.00000
    188     -10.6469      1.00000
    189     -10.6033      1.00000
    190     -10.5819      1.00000
    191     -10.5433      1.00000
    192     -10.4497      1.00000
    193     -10.2137      1.00000
    194     -10.1357      1.00000
    195     -10.1037      1.00000
    196     -10.0437      1.00000
    197     -10.0102      1.00000
    198      -9.9844      1.00000
    199      -9.9481      1.00000
    200      -9.8700      1.00000
    201      -9.8480      1.00000
    202      -9.7988      1.00000
    203      -9.7570      1.00000
    204      -9.7002      1.00000
    205      -9.2692      1.00000
    206      -9.1316      1.00000
    207      -8.9907      1.00000
    208      -8.9429      1.00000
    209      -8.8990      1.00000
    210      -8.8353      1.00000
    211      -8.8270      1.00000
    212      -8.8107      1.00000
    213      -8.8011      1.00000
    214      -8.7734      1.00000
    215      -8.7565      1.00000
    216      -8.6653      1.00000
    217      -8.5632      1.00000
    218      -8.4679      1.00000
    219      -8.4034      1.00000
    220      -8.3752      1.00000
    221      -8.2768      1.00000
    222      -8.1888      1.00000
    223      -8.1419      1.00000
    224      -8.0376      1.00000
    225      -8.0014      1.00000
    226      -7.9945      1.00000
    227      -7.9660      1.00000
    228      -7.9554      1.00000
    229      -7.9221      1.00000
    230      -7.9016      1.00000
    231      -7.8901      1.00000
    232      -7.8869      1.00000
    233      -7.8404      1.00000
    234      -7.8302      1.00000
    235      -7.8177      1.00000
    236      -7.8017      1.00000
    237      -7.7768      1.00000
    238      -7.7670      1.00000
    239      -7.7381      1.00000
    240      -7.7176      1.00000
    241      -7.7050      1.00000
    242      -7.6724      1.00000
    243      -7.6531      1.00000
    244      -7.6501      1.00000
    245      -7.5831      1.00000
    246      -7.5301      1.00000
    247      -7.5184      1.00000
    248      -7.5125      1.00000
    249      -7.4775      1.00000
    250      -7.4547      1.00000
    251      -7.4495      1.00000
    252      -7.3941      1.00000
    253      -7.3643      1.00000
    254      -7.3494      1.00000
    255      -7.3199      1.00000
    256      -7.2921      1.00000
    257      -7.2434      1.00000
    258      -6.9967      1.00000
    259      -6.8900      1.00000
    260      -6.8752      1.00000
    261      -6.8419      1.00000
    262      -6.7827      1.00000
    263      -6.7580      1.00000
    264      -6.7489      1.00000
    265      -6.7382      1.00000
    266      -6.7061      1.00000
    267      -6.6949      1.00000
    268      -6.6834      1.00000
    269      -6.6816      1.00000
    270      -6.6532      1.00000
    271      -6.6354      1.00000
    272      -6.6024      1.00000
    273      -6.5864      1.00000
    274      -6.5679      1.00000
    275      -6.5439      1.00000
    276      -6.5249      1.00000
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    278      -6.4669      1.00000
    279      -6.4491      1.00000
    280      -6.4247      1.00000
    281      -6.4113      1.00000
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    283      -6.3652      1.00000
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    285      -6.3279      1.00000
    286      -6.3130      1.00000
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    289      -6.2409      1.00000
    290      -6.2313      1.00000
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    292      -6.1928      1.00000
    293      -6.1815      1.00000
    294      -6.1643      1.00000
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    296      -6.1181      1.00000
    297      -6.1091      1.00000
    298      -6.0780      1.00000
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    300      -6.0434      1.00000
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    304      -5.9905      1.00000
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    308      -5.8390      1.00000
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    311      -5.7258      1.00000
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    315      -5.5112      1.00000
    316      -5.4966      1.00000
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    547      -2.0010      1.00000
    548      -1.9622      1.00000
    549      -1.9283      1.00000
    550      -1.9118      1.00000
    551      -1.9006      1.00000
    552      -1.8971      1.00000
    553      -1.8766      1.00000
    554      -1.8652      1.00000
    555      -1.8552      1.00000
    556      -1.8297      1.00000
    557      -1.8024      1.00000
    558      -1.7745      1.00000
    559      -1.7559      1.00000
    560       0.5003      0.00000
    561       3.6010      0.00000
    562       3.7912      0.00000
    563       3.9202      0.00000
    564       4.4277      0.00000
    565       4.5916      0.00000
    566       5.8318      0.00000
    567       6.9966      0.00000
    568       7.1228      0.00000
    569       7.1593      0.00000
    570       7.1664      0.00000
    571       7.2435      0.00000
    572       7.2699      0.00000
    573       7.3377      0.00000
    574       7.3463      0.00000
    575       7.4620      0.00000
    576       7.5348      0.00000
    577       7.5624      0.00000
    578       7.5897      0.00000
    579       7.9533      0.00000
    580       8.2429      0.00000
    581       8.3372      0.00000
    582       8.3681      0.00000
    583       8.4077      0.00000
    584       8.4449      0.00000
    585       8.4544      0.00000
    586       8.4741      0.00000
    587       8.5382      0.00000
    588       8.5719      0.00000
    589       8.6090      0.00000
    590       8.6558      0.00000
    591       8.6933      0.00000
    592       8.7471      0.00000
    593       8.8429      0.00000
    594       8.8604      0.00000
    595       8.8802      0.00000
    596       8.9658      0.00000
    597       9.0017      0.00000
    598       9.0482      0.00000
    599       9.1084      0.00000
    600       9.1239      0.00000
    601       9.1814      0.00000
    602       9.2076      0.00000
    603       9.2273      0.00000
    604       9.2589      0.00000
    605       9.2705      0.00000
    606       9.2875      0.00000
    607       9.3027      0.00000
    608       9.3063      0.00000
    609       9.3343      0.00000
    610       9.3549      0.00000
    611       9.3748      0.00000
    612       9.3894      0.00000
    613       9.4003      0.00000
    614       9.4209      0.00000
    615       9.4389      0.00000
    616       9.4495      0.00000
    617       9.4863      0.00000
    618       9.4939      0.00000
    619       9.5025      0.00000
    620       9.5351      0.00000
    621       9.5586      0.00000
    622       9.6012      0.00000
    623       9.6141      0.00000
    624       9.6255      0.00000
    625       9.6816      0.00000
    626       9.6863      0.00000
    627       9.6977      0.00000
    628       9.7337      0.00000
    629       9.7476      0.00000
    630       9.7729      0.00000
    631       9.7932      0.00000
    632       9.7980      0.00000
    633       9.8162      0.00000
    634       9.8295      0.00000
    635       9.8312      0.00000
    636       9.8415      0.00000
    637       9.8449      0.00000
    638       9.8655      0.00000
    639       9.8747      0.00000
    640       9.8913      0.00000
    641       9.9208      0.00000
    642       9.9417      0.00000
    643       9.9781      0.00000
    644       9.9933      0.00000
    645      10.0181      0.00000
    646      10.0506      0.00000
    647      10.0767      0.00000
    648      10.0943      0.00000
    649      10.1238      0.00000
    650      10.1473      0.00000
    651      10.1729      0.00000
    652      10.1974      0.00000
    653      10.2208      0.00000
    654      10.2457      0.00000
    655      10.2541      0.00000
    656      10.2650      0.00000
    657      10.3056      0.00000
    658      10.3195      0.00000
    659      10.3374      0.00000
    660      10.3591      0.00000
    661      10.3648      0.00000
    662      10.3784      0.00000
    663      10.3955      0.00000
    664      10.4032      0.00000
    665      10.4335      0.00000
    666      10.4368      0.00000
    667      10.4955      0.00000
    668      10.5270      0.00000
    669      10.5438      0.00000
    670      10.5503      0.00000
    671      10.5769      0.00000
    672      10.5959      0.00000
    673      10.5998      0.00000
    674      10.6144      0.00000
    675      10.6295      0.00000
    676      10.6593      0.00000
    677      10.6924      0.00000
    678      10.7140      0.00000
    679      10.7277      0.00000
    680      10.7589      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
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.334   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.333   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.333  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.812  -0.078   0.138  -0.041   0.001   0.013  -0.009   0.028  -0.005   0.005
  0.075   2.551  -0.017  -0.078  -0.574   0.013  -0.055   0.000  -0.005   0.019  -0.009   0.001  -0.003
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.047  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.812  -0.078   0.138   0.833   0.082  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.078  -0.574   0.013   0.082   0.609  -0.008   0.061   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.052  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.041  -0.055   0.047   0.046   0.061  -0.052   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.019  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.005  -0.003   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.892
   23        0.423   0.468   0.000   0.891
   24        0.423   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.665   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   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        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.666   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.294
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.885
--------------------------------------------------
tot        238.817 628.484   6.287 873.589



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000  -0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.170
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    539.2077: real time    547.8716
    FORNL :  cpu time      2.4415: real time      2.4534
    STRESS:  cpu time      6.4047: real time      6.8804
    FORCOR:  cpu time      3.3606: real time      3.6110
    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  -14527.84431-13348.93118-14538.68999   290.46795  -263.70977   851.24923
  Hartree  8697.86564  9742.90322  8649.96124   181.19703  -190.38436   692.43188
  E(xc)   -3261.23758 -3257.20299 -3260.40889    -0.92189     0.10566     0.38131
  Local  -10015.53578-12220.26358 -9920.71736  -465.92855   454.24210 -1543.30237
  n-local  -530.18183  -580.34122  -543.82274    13.07141    -2.18555    -4.60414
  augment   652.06260   658.07053   652.02772    -4.10963     0.30682    -0.37091
  Kinetic 19625.35098 19639.21060 19610.74783   -11.40164    12.39632     2.64425
  Fock    -3085.38244 -3082.39996 -3085.09752    -0.08369    -1.03921     0.53685
  -------------------------------------------------------------------------------------
  Total     -47.68233   -51.73418   -38.77935     2.29099     9.73200    -1.03389
  in kB     -25.20682   -27.34880   -20.50034     1.21111     5.14473    -0.54656
  external pressure =      -24.35 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
 -----------------------------------------------------------------------------------------------
   0.489E+01 -.425E+01 0.236E+02   -.532E+01 0.462E+01 -.232E+02   0.311E+00 -.271E+00 -.321E+00
   0.205E+01 -.102E+02 0.250E+02   -.238E+01 0.984E+01 -.245E+02   0.241E+00 0.227E+00 -.416E+00
   0.280E+02 -.107E+02 0.320E+02   -.274E+02 0.944E+01 -.314E+02   -.454E+00 0.953E+00 -.440E+00
   0.530E+01 -.798E+01 0.288E+02   -.552E+01 0.763E+01 -.283E+02   0.167E+00 0.254E+00 -.354E+00
   0.384E+01 -.575E+01 0.276E+02   -.413E+01 0.552E+01 -.271E+02   0.214E+00 0.170E+00 -.389E+00
   0.704E+01 -.732E+01 0.236E+02   -.728E+01 0.702E+01 -.231E+02   0.183E+00 0.218E+00 -.349E+00
   -.142E+02 -.129E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.384E+00 -.484E+00
   0.265E+01 -.793E+00 0.186E+02   -.304E+01 0.596E+00 -.183E+02   0.284E+00 0.143E+00 -.200E+00
   -.532E+01 0.145E+02 -.292E+02   0.541E+01 -.139E+02 0.286E+02   -.640E-01 -.468E+00 0.468E+00
   -.673E+01 0.446E+01 -.202E+02   0.692E+01 -.421E+01 0.199E+02   -.138E+00 -.189E+00 0.204E+00
   -.906E+00 -.148E+02 -.382E+02   0.133E+01 0.142E+02 0.371E+02   -.314E+00 0.462E+00 0.777E+00
   -.432E+01 0.548E+01 -.253E+02   0.464E+01 -.521E+01 0.248E+02   -.239E+00 -.196E+00 0.336E+00
   -.292E+01 0.923E+01 -.268E+02   0.336E+01 -.880E+01 0.262E+02   -.324E+00 -.315E+00 0.449E+00
   -.564E+01 0.128E+01 -.326E+02   0.613E+01 -.134E+01 0.326E+02   -.369E+00 0.440E-01 0.160E-01
   -.317E+01 0.552E+01 -.276E+02   0.354E+01 -.529E+01 0.270E+02   -.268E+00 -.167E+00 0.493E+00
   -.468E+01 0.471E+01 -.277E+02   0.495E+01 -.441E+01 0.273E+02   -.198E+00 -.224E+00 0.322E+00
   -.139E+02 -.148E+01 -.482E+01   0.131E+02 0.129E+01 0.409E+01   0.931E+00 0.217E+00 0.756E+00
   -.107E+02 -.711E+01 -.695E+01   0.994E+01 0.642E+01 0.621E+01   0.800E+00 0.746E+00 0.765E+00
   -.119E+02 -.794E+01 -.529E+01   0.112E+02 0.718E+01 0.446E+01   0.753E+00 0.828E+00 0.868E+00
   -.116E+02 -.883E+01 -.391E+01   0.111E+02 0.822E+01 0.324E+01   0.493E+00 0.666E+00 0.695E+00
   -.116E+02 -.570E+01 -.737E+01   0.108E+02 0.511E+01 0.651E+01   0.789E+00 0.640E+00 0.900E+00
   -.128E+02 -.531E+01 -.535E+01   0.120E+02 0.470E+01 0.462E+01   0.816E+00 0.661E+00 0.764E+00
   -.113E+02 -.820E+01 -.616E+01   0.105E+02 0.756E+01 0.536E+01   0.786E+00 0.685E+00 0.833E+00
   0.121E+02 0.768E+01 0.592E+01   -.113E+02 -.707E+01 -.516E+01   -.791E+00 -.670E+00 -.785E+00
   0.129E+02 0.481E+01 0.528E+01   -.121E+02 -.425E+01 -.449E+01   -.796E+00 -.614E+00 -.820E+00
   0.160E+02 0.943E+01 0.624E+01   -.155E+02 -.769E+01 -.686E+01   -.528E+00 -.186E+01 0.657E+00
   0.119E+02 0.837E+01 0.632E+01   -.112E+02 -.778E+01 -.527E+01   -.745E+00 -.645E+00 -.109E+01
   0.111E+02 0.696E+01 0.402E+01   -.102E+02 -.623E+01 -.338E+01   -.893E+00 -.802E+00 -.663E+00
   0.999E+01 0.159E+01 0.202E+01   -.931E+01 -.987E+00 -.112E+01   -.720E+00 -.662E+00 -.934E+00
   0.124E+02 0.694E+01 0.718E+01   -.115E+02 -.618E+01 -.651E+01   -.974E+00 -.832E+00 -.693E+00
   0.130E+02 0.981E+01 0.258E+01   -.121E+02 -.933E+01 -.168E+01   -.962E+00 -.532E+00 -.939E+00
   -.188E+02 -.147E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.209E+01 -.163E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.190E+02 0.178E+02 0.209E+02   -.224E+01 -.728E+00 0.762E+00
   -.219E+02 -.128E+02 -.132E+02   0.243E+02 0.126E+02 0.124E+02   -.240E+01 0.133E+00 0.811E+00
   -.179E+02 -.599E+01 -.187E+02   0.203E+02 0.605E+01 0.186E+02   -.237E+01 -.665E-01 0.788E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.204E+00 0.633E+00
   -.193E+02 -.139E+02 -.167E+02   0.215E+02 0.143E+02 0.164E+02   -.218E+01 -.455E+00 0.324E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.114E+02 0.161E+02   -.169E+01 -.281E+00 0.572E+00
   -.186E+02 -.969E+01 -.199E+02   0.208E+02 0.992E+01 0.195E+02   -.215E+01 -.230E+00 0.390E+00
   0.251E+02 0.130E+02 0.210E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.771E+00 -.124E+01
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   0.108E+03 -.427E+02 0.502E+01   -.128E+03 0.490E+02 -.853E+01   0.162E+02 -.518E+01 0.283E+01
   0.106E+03 -.434E+02 0.943E+01   -.126E+03 0.499E+02 -.129E+02   0.163E+02 -.529E+01 0.276E+01
   0.103E+03 -.382E+02 0.368E+01   -.123E+03 0.449E+02 -.748E+01   0.159E+02 -.547E+01 0.307E+01
   0.105E+03 -.414E+02 0.646E+01   -.125E+03 0.478E+02 -.100E+02   0.162E+02 -.523E+01 0.288E+01
   0.106E+03 -.441E+02 0.601E+01   -.125E+03 0.508E+02 -.990E+01   0.159E+02 -.553E+01 0.314E+01
   -.705E+02 -.543E+02 0.749E+02   0.848E+02 0.604E+02 -.888E+02   -.116E+02 -.493E+01 0.112E+02
   -.722E+02 -.494E+02 0.739E+02   0.859E+02 0.558E+02 -.875E+02   -.111E+02 -.519E+01 0.110E+02
   -.744E+02 -.450E+02 0.788E+02   0.887E+02 0.539E+02 -.922E+02   -.116E+02 -.721E+01 0.108E+02
   -.750E+02 -.485E+02 0.777E+02   0.886E+02 0.554E+02 -.912E+02   -.110E+02 -.561E+01 0.109E+02
   -.749E+02 -.533E+02 0.721E+02   0.884E+02 0.600E+02 -.850E+02   -.110E+02 -.545E+01 0.104E+02
   -.735E+02 -.485E+02 0.732E+02   0.872E+02 0.551E+02 -.869E+02   -.111E+02 -.534E+01 0.110E+02
   -.717E+02 -.448E+02 0.701E+02   0.856E+02 0.515E+02 -.830E+02   -.113E+02 -.545E+01 0.104E+02
   -.748E+02 -.469E+02 0.739E+02   0.884E+02 0.535E+02 -.876E+02   -.110E+02 -.533E+01 0.111E+02
   0.757E+02 0.487E+02 -.733E+02   -.898E+02 -.554E+02 0.869E+02   0.114E+02 0.540E+01 -.110E+02
   0.898E+02 0.470E+02 -.779E+02   -.104E+03 -.538E+02 0.913E+02   0.116E+02 0.549E+01 -.108E+02
   0.760E+02 0.472E+02 -.754E+02   -.901E+02 -.539E+02 0.888E+02   0.114E+02 0.543E+01 -.109E+02
   0.737E+02 0.498E+02 -.753E+02   -.875E+02 -.571E+02 0.891E+02   0.111E+02 0.587E+01 -.112E+02
   0.716E+02 0.480E+02 -.744E+02   -.854E+02 -.544E+02 0.877E+02   0.112E+02 0.520E+01 -.108E+02
   0.661E+02 0.438E+02 -.811E+02   -.805E+02 -.503E+02 0.957E+02   0.117E+02 0.525E+01 -.118E+02
   0.701E+02 0.462E+02 -.733E+02   -.838E+02 -.526E+02 0.864E+02   0.112E+02 0.522E+01 -.106E+02
   0.737E+02 0.499E+02 -.769E+02   -.875E+02 -.566E+02 0.907E+02   0.112E+02 0.543E+01 -.111E+02
   -.220E+02 -.160E+02 -.704E+01   0.229E+02 0.177E+02 0.784E+01   -.922E+00 -.174E+01 -.809E+00
 -----------------------------------------------------------------------------------------------
   -.112E+01 -.323E+01 0.447E+01   -.494E-12 -.426E-12 -.262E-12   0.159E+01 0.206E+01 -.385E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60824      2.76185      4.92528        -0.001213      0.007015     -0.006570
      1.61529     -1.00528     11.89857        -0.000236     -0.000356      0.002246
      2.01359     10.04255      4.98107        -0.003377      0.004048     -0.000124
     -0.17285      6.50471     11.86912        -0.000769     -0.000592      0.000256
     10.92119      2.64579      4.97656         0.001295     -0.000411      0.000450
      8.94924     -1.00327     11.84956        -0.000272     -0.000468      0.000345
      9.00662     10.07447      5.01883         0.002162      0.001331     -0.000244
      7.11743      6.52791     11.80000         0.000101     -0.001375      0.000706
     -0.10000      1.27842      1.86852         0.001528      0.000123     -0.000818
     -2.08386     -2.46217      8.83767         0.001209     -0.001123      0.000428
     -1.86340      8.61666      1.82937        -0.000829      0.002525      0.001158
     -3.85064      5.08405      8.78747         0.001284      0.001045     -0.000248
      7.30558      1.25225      1.88793         0.000954     -0.000227     -0.001691
      5.33019     -2.48201      8.89315         0.000064     -0.005188      0.003360
      5.47630      8.72776      1.87650         0.000073     -0.000522      0.000371
      3.47555      5.08524      8.79603        -0.000512      0.000909     -0.000109
      1.87426     -5.24904     12.33887         0.001700     -0.001307      0.000612
      2.03260      5.94775      5.46549         0.000132      0.001793      0.001080
      0.05394      2.30133     12.34078        -0.000617      0.000822     -0.000051
     11.16654     -1.59441      5.45660         0.000124     -0.000203      0.000233
      9.18036     -5.23522     12.34149         0.001350     -0.001035      0.001211
      9.35938      5.93239      5.45964        -0.000205     -0.001297     -0.000402
      7.37648      2.28524     12.33974        -0.001248     -0.002064     -0.001359
     -0.29442      5.43624      1.40866        -0.000620      0.000084     -0.000344
     -2.27741      1.81390      8.30102         0.001851     -0.000331     -0.002826
     -2.11695     13.01707      1.36014        -0.002778      0.001252     -0.003937
     -4.09429      9.29947      8.31265         0.000415      0.000026      0.000672
      7.02224      5.43838      1.42543        -0.001333     -0.001742      0.000883
      5.04543      1.78355      8.30168         0.000146     -0.001740     -0.001692
      5.22395     12.95622      1.41652        -0.002469     -0.000858      0.000881
      3.23963      9.32120      8.29437         0.000460     -0.000670      0.000630
      3.83208      5.40959      1.16485        -0.000054     -0.001846      0.000729
      1.84842      1.77426      8.05039         0.002168      0.000393     -0.000646
      2.02279     12.89984      1.17802        -0.002754     -0.001423     -0.000258
      0.03743      9.30519      8.02204        -0.003312      0.003260      0.002747
     11.15882      5.38592      1.17391        -0.000756     -0.000548     -0.000105
      9.18673      1.74365      8.06505        -0.000726     -0.000281     -0.001823
      9.33999     12.91134      1.16876        -0.000422     -0.001693      0.001710
      7.36603      9.24560      8.07496        -0.001764      0.000026      0.002137
     -0.32159     -1.49525      5.75442        -0.001335      0.003021     -0.000188
     -2.27255     -5.17037     12.56263         0.001520     -0.000068     -0.000441
     -2.09539      5.98072      5.70428         0.000040      0.003792     -0.002509
     -4.07821      2.33384     12.58078        -0.001742     -0.000915     -0.002061
      7.13224     -1.53926      5.71790         0.001774     -0.001175      0.004465
      5.05730     -5.18145     12.58386         0.002022      0.000262     -0.000627
      5.22943      5.98278      5.71696        -0.001969     -0.001032      0.002725
      3.24531      2.34341     12.58590        -0.001600     -0.000164     -0.000924
      3.78729      2.45139      1.03522         0.003490      0.000452      0.000385
      1.71154     -1.22664      8.04180        -0.002927     -0.003364      0.002667
      1.96493      9.92900      1.07320        -0.001590     -0.001632      0.000927
     -0.02150      6.30252      7.94883         0.002936      0.002798      0.001380
     11.10624      2.40650      1.07913         0.000469     -0.000333      0.000031
      9.16556     -1.23904      7.97825         0.002679     -0.000356      0.001390
      9.30678      9.92679      1.07622         0.000184      0.003674      0.002686
      7.31744      6.26873      7.95622        -0.000207     -0.001364     -0.000867
     -0.23105      1.47343      5.80869         0.008263      0.002189     -0.002758
     -2.21775     -2.19317     12.67149         0.001639      0.000686     -0.001134
     -2.05916      8.95611      5.81800         0.003410      0.003937     -0.003297
     -4.01687      5.31216     12.67251        -0.000168     -0.000315     -0.000743
      7.08798      1.44066      5.81671         0.002634     -0.001283      0.000014
      5.09834     -2.20252     12.69129        -0.001789     -0.000240      0.001285
      5.29983      8.96247      5.81153         0.003659     -0.000444     -0.002580
      3.29033      5.32331     12.67550        -0.001915     -0.002161     -0.002097
      3.62277     -0.15469      2.65512        -0.003056     -0.000341     -0.002574
      1.63538     -3.85067      9.63497        -0.000113     -0.000562     -0.002726
      1.82794      7.31655      2.73499        -0.000583     -0.000609     -0.000154
     -0.14819      3.69846      9.61831         0.001051      0.001771     -0.000693
     10.95336     -0.20658      2.74376        -0.002485      0.000522      0.000904
      8.97505     -3.85478      9.63100         0.001170     -0.002528      0.000885
      9.16339      7.31220      2.73887         0.000795      0.000061      0.002267
      7.18176      3.65707      9.62332         0.001115     -0.001071     -0.000199
     -0.09121      4.07147      4.13341         0.000164      0.001950     -0.001150
     -2.07299      0.42355     11.01460         0.000887      0.000017     -0.000071
     -2.06296     11.53459      4.10049         0.005462      0.003899      0.000505
     -3.87134      7.92585     11.02090         0.003421     -0.001196     -0.001548
      7.22221      4.05732      4.14916        -0.000040     -0.001929      0.000580
      5.23727      0.41304     11.02364        -0.002149     -0.001319     -0.000368
      5.48066     11.56130      4.12156         0.002097     -0.004507     -0.001670
      3.44981      7.93567     11.01097         0.001865     -0.000090     -0.000887
     -1.82239     -1.98456      5.83909        -0.000718      0.001112     -0.001615
     -3.79694     -5.61601     12.70987         0.001306      0.000178     -0.000115
     -3.62171      5.54554      5.83332         0.000857      0.001936     -0.000683
     -5.60531      1.89395     12.71740        -0.001042     -0.001895     -0.001223
      5.61029     -2.03505      5.86933         0.001581      0.002895      0.006714
      3.53671     -5.64143     12.72588         0.002148     -0.001194     -0.001404
      3.69847      5.55236      5.84964        -0.000060      0.000863     -0.000723
      1.71836      1.90675     12.73620        -0.001554     -0.000724      0.001670
      5.35947      5.84920      1.03731        -0.001323     -0.000300      0.001647
      3.38210      2.18027      7.91098         0.000196      0.000111     -0.001909
      3.54741     13.34167      1.06306        -0.002137     -0.002764     -0.000013
      1.57318      9.71610      7.88569         0.000035      0.000177      0.001063
     12.68675      5.82800      1.03216         0.000035     -0.000641     -0.000715
     10.70681      2.19854      7.90623         0.000543     -0.000627     -0.001897
     10.86603     13.36160      1.02568        -0.002912      0.001674     -0.003602
      8.89111      9.68995      7.93512        -0.000582     -0.001358      0.000174
      3.93063      1.38853      2.25472        -0.000879     -0.000109      0.001626
      1.82200     -2.25382      9.27847        -0.006574      0.002001      0.003457
      2.09122      8.88403      2.31123        -0.001265     -0.001061     -0.001795
      0.10266      5.27311      9.20082        -0.001707      0.001383     -0.001355
     11.22007      1.35887      2.31694         0.000600      0.001071     -0.003330
      9.27244     -2.29186      9.20865         0.004102     -0.001723      0.004066
      9.42408      8.88151      2.31588        -0.000864     -0.000849     -0.000688
      7.45045      5.21914      9.18742         0.001447     -0.002239      0.001429
     -0.35302      2.50508      4.56325        -0.001492      0.000353     -0.000393
     -2.33875     -1.14380     11.43809         0.000960      0.000277      0.000338
     -2.22943     10.00668      4.55968         0.005534      0.007351     -0.000607
     -4.14332      6.36162     11.44445         0.000157     -0.000471      0.000500
      6.95766      2.49078      4.58460        -0.001023     -0.002358      0.001608
      4.97318     -1.15184     11.45747        -0.003296      0.000031      0.000811
      5.18686     10.00437      4.56599         0.001400     -0.000995     -0.000922
      3.18024      6.37024     11.43767        -0.001354     -0.000784      0.000005
      5.05236      2.37989      0.09004         0.003271     -0.002270      0.001861
      2.97657     -1.42286      7.07819         0.001181     -0.002728      0.005150
      3.22232      9.87537      0.10939        -0.003067      0.001278     -0.002256
      1.23927      6.22639      6.98877         0.000839      0.003558      0.001424
     12.36929      2.32150      0.12122         0.001189     -0.000163      0.000512
     10.40719     -1.33179      6.99795         0.007446     -0.001286      0.004475
     10.57458      9.84685      0.12421         0.000392     -0.002422      0.001276
      8.57146      6.20952      6.98691        -0.000089     -0.002811      0.000262
     -1.48510      1.54586      6.77265        -0.002078      0.001288      0.003478
     -3.47380     -2.12320     13.63806        -0.001000      0.000595      0.000187
     -3.31161      9.03983      6.77500         0.000621      0.006218     -0.003382
     -5.28216      5.38485     13.62972        -0.004228     -0.001020     -0.003015
      5.81077      1.46852      6.76287        -0.002405     -0.005972     -0.001585
      3.84156     -2.13575     13.65557        -0.000941     -0.000813      0.001119
      4.03037      9.05862      6.76100         0.000603     -0.001121     -0.000849
      2.02757      5.40592     13.63388        -0.003099     -0.000056     -0.000592
      4.83600     -1.09479      2.13081        -0.002817     -0.000044     -0.002463
      2.88567     -4.65573      8.95720        -0.000728      0.003969     -0.003185
      3.05883      6.45401      2.11177        -0.002323     -0.001673      0.000416
      1.08735      2.84480      8.97611         0.001970      0.002393     -0.001751
     12.18341     -1.07971      2.12572        -0.000137     -0.002422      0.002234
     10.19650     -4.74180      9.01747        -0.001651     -0.000959      0.002623
     10.39939      6.44644      2.11941        -0.000086     -0.000466      0.000170
      8.41746      2.78212      9.02103         0.004214     -0.001330      0.002790
     -1.32151      4.94346      4.75055        -0.000330      0.004392     -0.002778
     -3.30751      1.28490     11.63883        -0.000284     -0.001211     -0.001923
      0.50081     -2.55115      4.82957        -0.001353      0.004212     -0.001094
     -5.10107      8.80790     11.62818        -0.000650      0.001195     -0.000708
      5.98856      4.92399      4.77179        -0.000788     -0.001352      0.001357
      4.00851      1.28908     11.63891        -0.002154      0.000266     -0.001336
      4.27970     12.46030      4.75685         0.000068     -0.002995      0.000281
      2.22787      8.81316     11.63367         0.004183      0.002017     -0.001111
      3.64542     -0.16549      4.26919        -0.006272     -0.003794     -0.003116
      1.75180     -3.92476     11.22187         0.000723     -0.001711      0.000830
      1.91722      7.27549      4.33522        -0.000308      0.000715     -0.000408
     -0.05469      3.63355     11.21494         0.001647      0.000765     -0.002425
     11.03326     -0.26023      4.34272        -0.001356      0.000212      0.001229
      9.04234     -3.89858     11.22817         0.000001      0.000046      0.001363
      9.24450      7.26659      4.33828        -0.001155     -0.001322      0.000094
      7.24773      3.61990     11.22225        -0.002600     -0.001585     -0.000145
     -0.17013      4.10932      2.53510         0.001248      0.001142      0.000328
     -2.15319      0.47772      9.41664        -0.000457      0.000502     -0.001730
     -1.96435     11.70007      2.54028         0.003804      0.008771      0.000932
     -3.94914      7.96598      9.42248         0.000897     -0.000485     -0.000289
      7.13350      4.10562      2.55097        -0.002575      0.000003     -0.000792
      5.15272      0.44938      9.42287        -0.002313     -0.001210     -0.000709
      5.37587     11.61221      2.52700         0.000782     -0.000111      0.000130
      3.35918      7.98902      9.41203         0.002595     -0.001163     -0.000264
      3.67010      3.90311      1.75409        -0.000385     -0.000878      0.001024
      1.67069      0.26880      8.65270         0.000453      0.001357      0.001253
      1.84246     11.39784      1.77323        -0.002028     -0.001283      0.001793
     -0.15444      7.79613      8.58876        -0.001249      0.000412      0.001959
     11.00261      3.87941      1.76411         0.000826     -0.000609      0.000461
      9.05645      0.23330      8.65523         0.005439     -0.001634      0.001375
      9.21135     11.40252      1.76163         0.001430     -0.001230     -0.001625
      7.20341      7.73665      8.65273        -0.000212     -0.001483     -0.000921
     -0.12616     -0.01273      5.14076        -0.002088      0.003176      0.000321
     -2.11334     -3.66208     11.97414        -0.000093      0.000109     -0.001130
     -1.92436      7.49910      5.12802        -0.002163      0.001218     -0.002576
     -3.90733      3.84072     11.99463        -0.003044     -0.000561     -0.001857
      7.21492     -0.03238      5.12495         0.005157     -0.001451      0.002074
      5.20532     -3.67186     11.99587         0.000028      0.000630     -0.000103
      5.39843      7.49019      5.13127         0.002300     -0.001743      0.003493
      3.40214      3.84998     11.99481        -0.003412      0.000101     -0.000121
      1.31413      4.53930      4.72755         0.000838      0.001307      0.000179
     -0.66977      0.89188     11.61152         0.000946      0.000395     -0.000816
     -0.49994     11.96218      4.63381        -0.003304      0.006325      0.008200
     -2.46464      8.37963     11.62134        -0.000667     -0.001014      0.000429
      8.62992      4.52375      4.73512         0.000205     -0.001896      0.000866
      6.64596      0.87996     11.60868        -0.002035     -0.001416     -0.000775
      6.88920     12.01351      4.71548        -0.000623      0.000089      0.001908
      4.86046      8.39490     11.59884         0.002508     -0.001343      0.000656
      2.21122     -0.62052      2.08962        -0.002283      0.004296     -0.008502
      0.24004     -4.33122      9.03422        -0.000861     -0.001170      0.002712
      0.41994      6.84847      2.14866        -0.001117     -0.000285     -0.000525
     -1.55259      3.22379      9.02958         0.000014      0.000275      0.000498
      9.54677     -0.67367      2.15385        -0.001468     -0.000348     -0.000057
      7.56624     -4.30367      9.02521         0.001327      0.000319      0.001341
      7.75710      6.84448      2.15125         0.000646     -0.000072      0.000504
      5.78255      3.18851      9.01568         0.002950     -0.002381     -0.004489
      1.17542      1.77187      6.56770        -0.000845      0.000877     -0.002627
     -0.81822     -1.88329     13.44287        -0.000390     -0.001564      0.000294
     -0.65806      9.36314      6.53630         0.000341     -0.000076     -0.000642
     -2.62774      5.62787     13.45887        -0.003271     -0.002259     -0.000238
      8.47541      1.75602      6.59772        -0.000857      0.001590      0.000412
      6.50010     -1.89531     13.45692        -0.001473     -0.000834      0.000501
      6.69106      9.27258      6.58951        -0.000541     -0.001975      0.000192
      4.68531      5.62950     13.45375        -0.003691     -0.000200      0.001492
      2.38678      2.12649      0.28156         0.002822      0.000463     -0.002815
      0.33621     -1.52660      7.23797        -0.001727      0.002900      0.000023
      0.56476      9.61537      0.30813        -0.003257      0.000141     -0.000478
     -1.41515      5.96365      7.18175         0.000403      0.004624     -0.003286
      9.70920      2.10417      0.30507         0.001512      0.000479     -0.000452
      7.77201     -1.54782      7.20316         0.008079     -0.003070      0.001819
      7.90990      9.62646      0.30260         0.001124     -0.000245      0.001676
      5.91417      5.95883      7.19378        -0.001139     -0.004566      0.001858
      3.93168     -1.40909      5.54276         0.002497      0.006757      0.005556
 -----------------------------------------------------------------------------------
    total drift:                                0.011419     -0.027419      0.024144


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80788039 eV

  energy  without entropy=    -2095.80788039  energy(sigma->0) =    -2095.80788039

 d Force = 0.6662427E-04[ 0.235E-04, 0.110E-03]  d Energy = 0.6799499E-04-0.137E-05
 d Force = 0.1082381E-01[ 0.107E-01, 0.110E-01]  d Ewald  = 0.1082339E-01 0.420E-06


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


    POTLOK:  cpu time      7.5863: real time      7.6235


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.136E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2058
 eigenvalue spectrum of G is  0.2058


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


    WAVPRE:  cpu time      0.2019: real time      0.2072
    FEWALD:  cpu time      0.2538: real time      0.2551

 real space projection operators:
  total allocation   :      20742.21 KBytes
  max/ min on nodes  :       1240.36        469.71

    ORTHCH:  cpu time      3.4337: real time      3.4505
    POTLOK:  cpu time      7.4978: real time      7.5724
    EDDIAG:  cpu time    264.8147: real time    266.2957
    CHARGE:  cpu time      0.1673: real time      0.1681
 writing wavefunctions
     LOOP+:  cpu time   4583.8644: real time   4620.8005


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




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


    POTLOK:  cpu time      4.3188: real time      4.3418
    SETDIJ:  cpu time      3.4952: real time      3.5127
    TRIAL :  cpu time    274.6362: real time    275.9896
    CORREC:  cpu time    297.2228: real time    298.7055
    CHARGE:  cpu time      0.1660: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time    579.8511: real time    582.7286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3042584E-02  (-0.2528477E-02)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0134919 magnetization       3.8416241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.71211275
  -exchange      EXHF   =      4801.95582772
  -V(xc)+E(xc)   XCENC  =      1967.21881055
  PAW double counting   =    319004.38446836  -318126.86155173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73283607
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80483701 eV

  energy without entropy =    -2095.80483701  energy(sigma->0) =    -2095.80483701
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2002: real time      0.2013
    SETDIJ:  cpu time      2.6768: real time      2.6876
    TRIAL :  cpu time    283.7905: real time    285.1652
    CORREC:  cpu time    278.2710: real time    279.6259
    CHARGE:  cpu time      0.1679: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time    565.1074: real time    567.8572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2528543E-02  (-0.4781347E-03)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0135581 magnetization       3.8416250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.66182472
  -exchange      EXHF   =      4801.95394183
  -V(xc)+E(xc)   XCENC  =      1967.21798442
  PAW double counting   =    319000.53666402  -318123.01412625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.78256176
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80736555 eV

  energy without entropy =    -2095.80736555  energy(sigma->0) =    -2095.80736555
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1999: real time      0.2012
    SETDIJ:  cpu time      2.6803: real time      2.6918
    TRIAL :  cpu time    292.6946: real time    294.1616
    CORREC:  cpu time    274.2275: real time    275.6360
    CHARGE:  cpu time      0.1667: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time    569.9700: real time    572.8722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4781343E-03  (-0.8834123E-04)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0135646 magnetization       3.8416376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.69249079
  -exchange      EXHF   =      4801.95552917
  -V(xc)+E(xc)   XCENC  =      1967.21877687
  PAW double counting   =    319002.85376146  -318125.33085972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75511758
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80784369 eV

  energy without entropy =    -2095.80784369  energy(sigma->0) =    -2095.80784369
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1996: real time      0.2006
    SETDIJ:  cpu time      2.6662: real time      2.6780
    TRIAL :  cpu time    294.0606: real time    295.4475
    CORREC:  cpu time    274.1693: real time    275.5617
    CHARGE:  cpu time      0.1713: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time    571.2680: real time    574.0645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8834080E-04  (-0.2051937E-04)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0135347 magnetization       3.8416368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.70103629
  -exchange      EXHF   =      4801.95562151
  -V(xc)+E(xc)   XCENC  =      1967.21882078
  PAW double counting   =    319003.47530981  -318125.95260435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74660039
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80793203 eV

  energy without entropy =    -2095.80793203  energy(sigma->0) =    -2095.80793203
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1995: real time      0.2008
    SETDIJ:  cpu time      2.6783: real time      2.6888
    TRIAL :  cpu time    273.0768: real time    274.4030
    CORREC:  cpu time    282.1572: real time    283.5022
    CHARGE:  cpu time      0.1674: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time    558.2804: real time    560.9766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2052009E-04  (-0.5665981E-05)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0135288 magnetization       3.8416315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.69885353
  -exchange      EXHF   =      4801.95552509
  -V(xc)+E(xc)   XCENC  =      1967.21873257
  PAW double counting   =    319003.10385344  -318125.58103272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74873430
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80795255 eV

  energy without entropy =    -2095.80795255  energy(sigma->0) =    -2095.80795255
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1820: real time      0.1829
    SETDIJ:  cpu time      2.6777: real time      2.6883
    TRIAL :  cpu time    320.0560: real time    321.5857
    CORREC:  cpu time    276.9781: real time    278.3436
    CHARGE:  cpu time      0.1852: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time    600.0800: real time    602.9998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5665073E-05  (-0.1825589E-05)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0135390 magnetization       3.8416289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.69567142
  -exchange      EXHF   =      4801.95544483
  -V(xc)+E(xc)   XCENC  =      1967.21866434
  PAW double counting   =    319002.81165426  -318125.28871630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75189082
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80795821 eV

  energy without entropy =    -2095.80795821  energy(sigma->0) =    -2095.80795821
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1827: real time      0.1836
    SETDIJ:  cpu time      2.6778: real time      2.6870
    TRIAL :  cpu time    277.8911: real time    279.0883
    CORREC:  cpu time    323.0131: real time    331.1980
    CHARGE:  cpu time      1.2780: real time      1.3342
    --------------------------------------------
      LOOP:  cpu time    605.0538: real time    614.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1825876E-05  (-0.7248035E-06)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0135443 magnetization       3.8416280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.69650266
  -exchange      EXHF   =      4801.95555623
  -V(xc)+E(xc)   XCENC  =      1967.21870828
  PAW double counting   =    319002.78550092  -318125.26260112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75117860
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80796004 eV

  energy without entropy =    -2095.80796004  energy(sigma->0) =    -2095.80796004
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1896: real time      0.1906
    SETDIJ:  cpu time      2.6750: real time      2.6862
    TRIAL :  cpu time    277.2551: real time    278.5003
    CORREC:  cpu time    278.7831: real time    280.0630
    EDDIAG:  cpu time    271.7687: real time    273.0265
    CHARGE:  cpu time      0.1722: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    830.9226: real time    834.7218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7246754E-06  (-0.3338718E-06)
 number of electron    1124.0000001 magnetization       5.9999992
 augmentation part      142.0135416 magnetization       3.8416273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83516219
  -Hartree energ DENC   =    -27090.69832703
  -exchange      EXHF   =      4801.95566239
  -V(xc)+E(xc)   XCENC  =      1967.21876727
  PAW double counting   =    319002.91034025  -318125.38747542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74950624
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80796076 eV

  energy without entropy =    -2095.80796076  energy(sigma->0) =    -2095.80796076
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9412


 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  -5.2620       2  -5.0764       3  -5.3609       4  -5.0955       5  -5.1309
       6  -5.1140       7  -5.2075       8  -5.1460       9  -5.1567      10  -5.1598
      11  -5.3114      12  -5.0878      13  -5.1560      14  -5.2605      15  -5.1191
      16  -5.1333      17 -70.6347      18 -70.7548      19 -70.6935      20 -70.7533
      21 -70.7026      22 -70.7086      23 -70.6913      24 -70.7330      25 -70.6857
      26 -71.1071      27 -70.7605      28 -70.6994      29 -70.7420      30 -70.7494
      31 -70.8144      32 -81.9552      33 -82.0567      34 -82.0769      35 -82.1329
      36 -81.9640      37 -81.9640      38 -82.0111      39 -82.0034      40 -82.3114
      41 -81.9611      42 -82.0251      43 -81.9474      44 -82.1587      45 -81.9411
      46 -81.9854      47 -81.9342      48 -81.9596      49 -82.2706      50 -81.9814
      51 -81.9918      52 -81.9476      53 -81.9766      54 -81.9601      55 -81.9454
      56 -82.0240      57 -81.9414      58 -82.3299      59 -82.0041      60 -82.0500
      61 -81.9292      62 -82.0440      63 -81.9357      64 -81.9671      65 -81.6666
      66 -81.6538      67 -81.6201      68 -81.6217      69 -81.6478      70 -81.6141
      71 -81.5893      72 -81.6492      73 -81.5608      74 -82.9763      75 -81.6097
      76 -81.6335      77 -81.5985      78 -81.7035      79 -81.5998      80 -63.5659
      81 -63.3879      82 -63.4127      83 -63.3859      84 -64.0400      85 -63.3798
      86 -63.4314      87 -63.3541      88 -63.3870      89 -63.4471      90 -63.4524
      91 -63.5141      92 -63.4144      93 -63.3717      94 -63.5562      95 -63.4429
      96 -64.4191      97 -64.3860      98 -64.2659      99 -64.2250     100 -64.2222
     101 -64.2644     102 -64.2285     103 -64.2048     104 -64.2706     105 -64.1865
     106 -65.1206     107 -64.2334     108 -64.2675     109 -64.2082     110 -64.3406
     111 -64.2022     112 -63.3059     113 -64.1670     114 -63.3019     115 -63.3255
     116 -63.3048     117 -63.3535     118 -63.3029     119 -63.2952     120 -63.3258
     121 -63.2987     122 -63.5083     123 -63.4581     124 -63.4102     125 -63.2677
     126 -63.4170     127 -63.2901     128 -64.3795     129 -64.2252     130 -64.1298
     131 -64.1517     132 -64.1293     133 -64.1505     134 -64.1182     135 -64.0881
     136 -64.1502     137 -64.0707     138 -65.0133     139 -64.1079     140 -64.1347
     141 -64.0812     142 -64.2863     143 -64.0876     144 -64.0095     145 -63.0760
     146 -63.1539     147 -63.0577     148 -63.1093     149 -63.0746     150 -63.0936
     151 -63.0507     152 -63.1106     153 -63.0322     154 -64.3102     155 -63.0868
     156 -63.0816     157 -63.0881     158 -63.1510     159 -63.0944     160 -64.1405
     161 -64.3409     162 -64.1973     163 -64.1875     164 -64.1015     165 -64.1358
     166 -64.1487     167 -64.1296     168 -64.3158     169 -64.1015     170 -64.3143
     171 -64.1256     172 -64.2777     173 -64.1023     174 -64.1606     175 -64.0776
     176 -63.1185     177 -63.0211     178 -66.9596     179 -63.0756     180 -63.0779
     181 -63.0449     182 -63.1681     183 -63.0593     184 -63.4330     185 -63.1375
     186 -63.1196     187 -63.0461     188 -63.0750     189 -63.1403     190 -63.0559
     191 -63.0826     192 -64.2700     193 -64.1884     194 -64.4647     195 -64.2680
     196 -64.2407     197 -64.1688     198 -64.2882     199 -64.2010     200 -64.2125
     201 -64.5247     202 -64.2071     203 -64.2100     204 -64.1870     205 -64.3172
     206 -64.1813     207 -64.1942     208 -42.8633



 E-fermi :  -1.5027     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5026639587

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7564      1.00000
      2     -23.8552      1.00000
      3     -23.7348      1.00000
      4     -23.7227      1.00000
      5     -23.6975      1.00000
      6     -23.6182      1.00000
      7     -23.5659      1.00000
      8     -23.5337      1.00000
      9     -23.4844      1.00000
     10     -23.4756      1.00000
     11     -23.3462      1.00000
     12     -23.3327      1.00000
     13     -23.2878      1.00000
     14     -23.2374      1.00000
     15     -23.2109      1.00000
     16     -23.2041      1.00000
     17     -23.1880      1.00000
     18     -23.1583      1.00000
     19     -23.0655      1.00000
     20     -23.0310      1.00000
     21     -22.9926      1.00000
     22     -22.9823      1.00000
     23     -22.9626      1.00000
     24     -22.9407      1.00000
     25     -22.9346      1.00000
     26     -22.9155      1.00000
     27     -22.9060      1.00000
     28     -22.8771      1.00000
     29     -22.8596      1.00000
     30     -22.7058      1.00000
     31     -22.6010      1.00000
     32     -22.5845      1.00000
     33     -22.5493      1.00000
     34     -22.4669      1.00000
     35     -22.4551      1.00000
     36     -22.3767      1.00000
     37     -22.3619      1.00000
     38     -22.3277      1.00000
     39     -22.3037      1.00000
     40     -22.2846      1.00000
     41     -22.2739      1.00000
     42     -22.2675      1.00000
     43     -22.2594      1.00000
     44     -22.2221      1.00000
     45     -22.1941      1.00000
     46     -22.1285      1.00000
     47     -22.1154      1.00000
     48     -21.9637      1.00000
     49     -21.9043      1.00000
     50     -21.8805      1.00000
     51     -21.8633      1.00000
     52     -21.8537      1.00000
     53     -21.8528      1.00000
     54     -21.8457      1.00000
     55     -21.7983      1.00000
     56     -21.7971      1.00000
     57     -21.7742      1.00000
     58     -21.7676      1.00000
     59     -21.7620      1.00000
     60     -21.7545      1.00000
     61     -21.7497      1.00000
     62     -21.7479      1.00000
     63     -21.7429      1.00000
     64     -21.7342      1.00000
     65     -21.7270      1.00000
     66     -21.7204      1.00000
     67     -21.7137      1.00000
     68     -21.7062      1.00000
     69     -21.6723      1.00000
     70     -21.6189      1.00000
     71     -21.4926      1.00000
     72     -21.4845      1.00000
     73     -21.4624      1.00000
     74     -21.4165      1.00000
     75     -21.4057      1.00000
     76     -21.3826      1.00000
     77     -21.3649      1.00000
     78     -21.3490      1.00000
     79     -21.3307      1.00000
     80     -21.3202      1.00000
     81     -21.3024      1.00000
     82     -21.2949      1.00000
     83     -21.2769      1.00000
     84     -21.2622      1.00000
     85     -21.2008      1.00000
     86     -21.1657      1.00000
     87     -21.1022      1.00000
     88     -21.0843      1.00000
     89     -21.0803      1.00000
     90     -21.0741      1.00000
     91     -21.0571      1.00000
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 Fermi energy:        -1.5026639587

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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    583       8.4075      0.00000
    584       8.4449      0.00000
    585       8.4545      0.00000
    586       8.4742      0.00000
    587       8.5382      0.00000
    588       8.5719      0.00000
    589       8.6089      0.00000
    590       8.6558      0.00000
    591       8.6934      0.00000
    592       8.7470      0.00000
    593       8.8429      0.00000
    594       8.8605      0.00000
    595       8.8803      0.00000
    596       8.9659      0.00000
    597       9.0017      0.00000
    598       9.0482      0.00000
    599       9.1082      0.00000
    600       9.1237      0.00000
    601       9.1815      0.00000
    602       9.2075      0.00000
    603       9.2272      0.00000
    604       9.2588      0.00000
    605       9.2706      0.00000
    606       9.2875      0.00000
    607       9.3027      0.00000
    608       9.3065      0.00000
    609       9.3341      0.00000
    610       9.3550      0.00000
    611       9.3747      0.00000
    612       9.3895      0.00000
    613       9.4003      0.00000
    614       9.4210      0.00000
    615       9.4388      0.00000
    616       9.4496      0.00000
    617       9.4864      0.00000
    618       9.4940      0.00000
    619       9.5027      0.00000
    620       9.5351      0.00000
    621       9.5587      0.00000
    622       9.6012      0.00000
    623       9.6142      0.00000
    624       9.6254      0.00000
    625       9.6815      0.00000
    626       9.6862      0.00000
    627       9.6976      0.00000
    628       9.7339      0.00000
    629       9.7476      0.00000
    630       9.7730      0.00000
    631       9.7930      0.00000
    632       9.7981      0.00000
    633       9.8163      0.00000
    634       9.8296      0.00000
    635       9.8312      0.00000
    636       9.8415      0.00000
    637       9.8451      0.00000
    638       9.8655      0.00000
    639       9.8747      0.00000
    640       9.8914      0.00000
    641       9.9207      0.00000
    642       9.9419      0.00000
    643       9.9780      0.00000
    644       9.9935      0.00000
    645      10.0183      0.00000
    646      10.0506      0.00000
    647      10.0767      0.00000
    648      10.0942      0.00000
    649      10.1239      0.00000
    650      10.1472      0.00000
    651      10.1730      0.00000
    652      10.1974      0.00000
    653      10.2208      0.00000
    654      10.2456      0.00000
    655      10.2541      0.00000
    656      10.2648      0.00000
    657      10.3054      0.00000
    658      10.3192      0.00000
    659      10.3374      0.00000
    660      10.3589      0.00000
    661      10.3647      0.00000
    662      10.3782      0.00000
    663      10.3951      0.00000
    664      10.4032      0.00000
    665      10.4333      0.00000
    666      10.4365      0.00000
    667      10.4951      0.00000
    668      10.5268      0.00000
    669      10.5435      0.00000
    670      10.5498      0.00000
    671      10.5762      0.00000
    672      10.5953      0.00000
    673      10.5990      0.00000
    674      10.6139      0.00000
    675      10.6278      0.00000
    676      10.6586      0.00000
    677      10.6902      0.00000
    678      10.7132      0.00000
    679      10.7266      0.00000
    680      10.7573      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.812  -0.078   0.138  -0.041   0.001   0.013  -0.009   0.028  -0.005   0.005
  0.075   2.550  -0.017  -0.078  -0.574   0.013  -0.055   0.000  -0.005   0.019  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.047  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.812  -0.078   0.138   0.833   0.082  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.078  -0.574   0.013   0.082   0.609  -0.008   0.061   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.052  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.041  -0.055   0.047   0.046   0.061  -0.052   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.019  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.005  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.666   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.694   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.260
  122        1.558   3.703   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.693   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.293
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.885
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000   0.000
  144        0.009   0.162   0.000   0.170
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.770
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    504.1798: real time    506.5263
    FORNL :  cpu time      0.8010: real time      0.8046
    STRESS:  cpu time      2.4151: real time      2.4259
    FORCOR:  cpu time      0.1955: real time      0.1963
    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  -14528.08948-13348.76658-14538.64090   290.49136  -263.96137   851.79721
  Hartree  8697.85609  9742.88703  8649.95508   181.21084  -190.47863   692.51776
  E(xc)   -3261.23634 -3257.20345 -3260.40885    -0.92212     0.10581     0.37966
  Local  -10015.31311-12220.37732 -9920.75846  -465.95825   454.57013 -1543.88360
  n-local  -530.25930  -580.34812  -543.85173    13.08353    -2.19661    -4.55215
  augment   652.06588   658.06953   652.02940    -4.11024     0.30731    -0.37374
  Kinetic 19625.36976 19639.19626 19610.73611   -11.39750    12.41598     2.60140
  Fock    -3085.37973 -3082.39849 -3085.09214    -0.08626    -1.03315     0.53324
  -------------------------------------------------------------------------------------
  Total     -47.76586   -51.72076   -38.81111     2.31136     9.72948    -0.98021
  in kB     -25.25098   -27.34170   -20.51713     1.22188     5.14340    -0.51818
  external pressure =      -24.37 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
 -----------------------------------------------------------------------------------------------
   0.487E+01 -.418E+01 0.236E+02   -.530E+01 0.456E+01 -.231E+02   0.311E+00 -.273E+00 -.320E+00
   0.205E+01 -.102E+02 0.250E+02   -.238E+01 0.985E+01 -.245E+02   0.241E+00 0.227E+00 -.416E+00
   0.280E+02 -.107E+02 0.320E+02   -.274E+02 0.943E+01 -.314E+02   -.454E+00 0.953E+00 -.440E+00
   0.529E+01 -.798E+01 0.287E+02   -.552E+01 0.764E+01 -.283E+02   0.166E+00 0.255E+00 -.355E+00
   0.385E+01 -.576E+01 0.276E+02   -.413E+01 0.553E+01 -.271E+02   0.213E+00 0.170E+00 -.389E+00
   0.706E+01 -.733E+01 0.236E+02   -.730E+01 0.703E+01 -.231E+02   0.182E+00 0.218E+00 -.349E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.384E+00 -.485E+00
   0.267E+01 -.787E+00 0.186E+02   -.305E+01 0.591E+00 -.183E+02   0.283E+00 0.143E+00 -.201E+00
   -.530E+01 0.145E+02 -.292E+02   0.539E+01 -.139E+02 0.286E+02   -.641E-01 -.468E+00 0.469E+00
   -.674E+01 0.448E+01 -.202E+02   0.693E+01 -.422E+01 0.199E+02   -.137E+00 -.190E+00 0.204E+00
   -.900E+00 -.148E+02 -.382E+02   0.133E+01 0.142E+02 0.371E+02   -.314E+00 0.462E+00 0.778E+00
   -.432E+01 0.548E+01 -.253E+02   0.465E+01 -.521E+01 0.248E+02   -.239E+00 -.195E+00 0.336E+00
   -.292E+01 0.924E+01 -.269E+02   0.336E+01 -.882E+01 0.263E+02   -.324E+00 -.315E+00 0.449E+00
   -.565E+01 0.125E+01 -.326E+02   0.615E+01 -.131E+01 0.325E+02   -.369E+00 0.445E-01 0.161E-01
   -.316E+01 0.552E+01 -.276E+02   0.352E+01 -.529E+01 0.270E+02   -.269E+00 -.166E+00 0.494E+00
   -.469E+01 0.473E+01 -.277E+02   0.496E+01 -.443E+01 0.273E+02   -.198E+00 -.225E+00 0.322E+00
   -.139E+02 -.147E+01 -.482E+01   0.131E+02 0.128E+01 0.409E+01   0.930E+00 0.215E+00 0.756E+00
   -.107E+02 -.711E+01 -.695E+01   0.993E+01 0.643E+01 0.622E+01   0.800E+00 0.746E+00 0.766E+00
   -.119E+02 -.796E+01 -.529E+01   0.111E+02 0.719E+01 0.446E+01   0.753E+00 0.831E+00 0.866E+00
   -.116E+02 -.883E+01 -.389E+01   0.111E+02 0.822E+01 0.322E+01   0.489E+00 0.667E+00 0.693E+00
   -.116E+02 -.570E+01 -.737E+01   0.108E+02 0.511E+01 0.651E+01   0.788E+00 0.640E+00 0.899E+00
   -.128E+02 -.531E+01 -.535E+01   0.120E+02 0.470E+01 0.462E+01   0.815E+00 0.661E+00 0.764E+00
   -.113E+02 -.819E+01 -.617E+01   0.105E+02 0.756E+01 0.537E+01   0.786E+00 0.685E+00 0.834E+00
   0.121E+02 0.768E+01 0.591E+01   -.113E+02 -.707E+01 -.516E+01   -.791E+00 -.672E+00 -.784E+00
   0.129E+02 0.479E+01 0.525E+01   -.121E+02 -.423E+01 -.447E+01   -.804E+00 -.609E+00 -.804E+00
   0.160E+02 0.944E+01 0.623E+01   -.155E+02 -.770E+01 -.685E+01   -.529E+00 -.185E+01 0.658E+00
   0.119E+02 0.839E+01 0.634E+01   -.112E+02 -.780E+01 -.529E+01   -.745E+00 -.647E+00 -.110E+01
   0.111E+02 0.695E+01 0.402E+01   -.102E+02 -.621E+01 -.338E+01   -.894E+00 -.797E+00 -.663E+00
   0.999E+01 0.159E+01 0.201E+01   -.930E+01 -.983E+00 -.112E+01   -.721E+00 -.662E+00 -.933E+00
   0.124E+02 0.694E+01 0.717E+01   -.115E+02 -.617E+01 -.650E+01   -.973E+00 -.831E+00 -.692E+00
   0.130E+02 0.981E+01 0.259E+01   -.121E+02 -.932E+01 -.169E+01   -.962E+00 -.530E+00 -.939E+00
   -.188E+02 -.147E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.161E+00 0.396E+00
   -.166E+02 -.170E+02 -.217E+02   0.189E+02 0.178E+02 0.209E+02   -.225E+01 -.728E+00 0.760E+00
   -.219E+02 -.128E+02 -.132E+02   0.243E+02 0.126E+02 0.124E+02   -.240E+01 0.135E+00 0.808E+00
   -.179E+02 -.595E+01 -.187E+02   0.203E+02 0.602E+01 0.186E+02   -.236E+01 -.769E-01 0.683E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.204E+00 0.633E+00
   -.193E+02 -.139E+02 -.167E+02   0.215E+02 0.143E+02 0.164E+02   -.217E+01 -.460E+00 0.327E+00
   -.193E+02 -.111E+02 -.167E+02   0.211E+02 0.114E+02 0.161E+02   -.170E+01 -.282E+00 0.569E+00
   -.187E+02 -.969E+01 -.199E+02   0.208E+02 0.992E+01 0.195E+02   -.215E+01 -.233E+00 0.383E+00
   0.251E+02 0.130E+02 0.210E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.769E+00 -.124E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.181E+02   0.205E+01 0.255E+00 -.640E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.215E+01 0.763E+00 -.815E+00
   0.196E+02 0.105E+02 0.176E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.409E+00 -.400E+00
   0.167E+01 0.987E+01 0.196E+02   -.292E+01 -.102E+02 -.188E+02   0.125E+01 0.362E+00 -.818E+00
   0.184E+02 0.128E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.440E+00 -.489E+00
   0.178E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.201E+01 0.274E+00 -.608E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.216E+01 0.237E+00 -.470E+00
   -.681E+01 0.763E+01 -.213E+02   0.938E+01 -.744E+01 0.187E+02   -.254E+01 -.188E+00 0.257E+01
   0.278E+01 0.209E+01 -.366E+02   -.116E+01 -.240E+01 0.353E+02   -.161E+01 0.328E+00 0.130E+01
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   -.749E+02 -.533E+02 0.721E+02   0.884E+02 0.601E+02 -.850E+02   -.109E+02 -.546E+01 0.104E+02
   -.735E+02 -.485E+02 0.732E+02   0.872E+02 0.551E+02 -.868E+02   -.111E+02 -.534E+01 0.110E+02
   -.717E+02 -.448E+02 0.701E+02   0.857E+02 0.515E+02 -.830E+02   -.113E+02 -.545E+01 0.104E+02
   -.748E+02 -.469E+02 0.739E+02   0.884E+02 0.535E+02 -.875E+02   -.110E+02 -.533E+01 0.111E+02
   0.756E+02 0.487E+02 -.733E+02   -.897E+02 -.554E+02 0.869E+02   0.114E+02 0.540E+01 -.110E+02
   0.898E+02 0.470E+02 -.779E+02   -.104E+03 -.537E+02 0.912E+02   0.116E+02 0.548E+01 -.108E+02
   0.759E+02 0.472E+02 -.754E+02   -.900E+02 -.539E+02 0.888E+02   0.114E+02 0.542E+01 -.109E+02
   0.737E+02 0.498E+02 -.753E+02   -.874E+02 -.571E+02 0.891E+02   0.111E+02 0.587E+01 -.112E+02
   0.716E+02 0.480E+02 -.744E+02   -.854E+02 -.545E+02 0.877E+02   0.112E+02 0.520E+01 -.108E+02
   0.661E+02 0.439E+02 -.811E+02   -.805E+02 -.504E+02 0.956E+02   0.116E+02 0.526E+01 -.118E+02
   0.701E+02 0.462E+02 -.732E+02   -.838E+02 -.526E+02 0.863E+02   0.112E+02 0.522E+01 -.106E+02
   0.737E+02 0.499E+02 -.769E+02   -.875E+02 -.566E+02 0.907E+02   0.112E+02 0.544E+01 -.111E+02
   -.221E+02 -.161E+02 -.704E+01   0.230E+02 0.178E+02 0.784E+01   -.914E+00 -.173E+01 -.811E+00
 -----------------------------------------------------------------------------------------------
   -.104E+01 -.322E+01 0.445E+01   -.458E-12 -.401E-12 0.133E-12   0.146E+01 0.207E+01 -.382E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60819      2.76218      4.92497        -0.000677      0.006253     -0.006306
      1.61528     -1.00529     11.89867        -0.000203     -0.000277      0.002107
      2.01343     10.04275      4.98106        -0.002490      0.003639     -0.000027
     -0.17289      6.50468     11.86913        -0.000341     -0.000782      0.000287
     10.92125      2.64577      4.97658         0.001912     -0.000505      0.000670
      8.94923     -1.00330     11.84957         0.000170     -0.000764      0.000214
      9.00673     10.07454      5.01881         0.002539      0.001177     -0.000005
      7.11744      6.52784     11.80003         0.000323     -0.001405      0.000540
     -0.09993      1.27843      1.86848         0.001475      0.000070     -0.000967
     -2.08380     -2.46222      8.83769         0.000962     -0.000784      0.000389
     -1.86343      8.61678      1.82943        -0.000618      0.002144      0.000607
     -3.85058      5.08410      8.78746         0.001724      0.000420     -0.000526
      7.30563      1.25224      1.88785         0.001141     -0.000466     -0.001576
      5.33019     -2.48226      8.89331         0.000505     -0.004643      0.003334
      5.47630      8.72774      1.87651         0.000441     -0.000718     -0.000107
      3.47553      5.08528      8.79603        -0.000279      0.000560     -0.000095
      1.87434     -5.24910     12.33890         0.001720     -0.001515      0.000123
      2.03260      5.94784      5.46555        -0.000401      0.002017      0.000501
      0.05391      2.30137     12.34078        -0.000850      0.001378     -0.001687
     11.16655     -1.59441      5.45661        -0.000363      0.000260      0.001837
      9.18043     -5.23527     12.34155         0.001565     -0.000010      0.000807
      9.35938      5.93233      5.45962         0.000471     -0.001553      0.000384
      7.37642      2.28515     12.33967        -0.001373     -0.001981      0.000597
     -0.29445      5.43624      1.40864         0.000071     -0.000536     -0.001872
     -2.27731      1.81389      8.30088        -0.002546      0.001739      0.005417
     -2.11709     13.01712      1.35995        -0.001632      0.003147     -0.003862
     -4.09427      9.29947      8.31268        -0.000296     -0.001387     -0.002869
      7.02217      5.43830      1.42547        -0.000253      0.002402      0.001918
      5.04544      1.78347      8.30160         0.000462     -0.002199     -0.001788
      5.22384     12.95618      1.41656        -0.001299     -0.000487     -0.000963
      3.23965      9.32117      8.29441         0.001858      0.000001     -0.001241
      3.83207      5.40950      1.16489        -0.002123      0.000077      0.000731
      1.84851      1.77428      8.05034        -0.004936      0.001703      0.002253
      2.02265     12.89977      1.17801         0.002092      0.000951     -0.001442
      0.03725      9.30535      8.02217         0.010588     -0.005288     -0.007286
     11.15879      5.38590      1.17391         0.000410     -0.000735      0.000475
      9.18669      1.74363      8.06496         0.006230     -0.001017      0.003330
      9.33997     12.91125      1.16883        -0.004668      0.002256     -0.004056
      7.36591      9.24561      8.07508         0.007044     -0.004477     -0.003708
     -0.32165     -1.49509      5.75441        -0.001925      0.001351     -0.001246
     -2.27249     -5.17037     12.56261         0.000765      0.001229     -0.001671
     -2.09538      5.98090      5.70416         0.004376     -0.001686      0.000933
     -4.07829      2.33379     12.58068         0.001972     -0.001849     -0.000971
      7.13234     -1.53931      5.71812         0.006364     -0.003777      0.000569
      5.05740     -5.18144     12.58382         0.002693      0.000215     -0.000294
      5.22932      5.98273      5.71710         0.011077     -0.001261     -0.002333
      3.24523      2.34341     12.58584         0.000483     -0.001466      0.004770
      3.78745      2.45140      1.03523        -0.001931     -0.004341     -0.001555
      1.71140     -1.22674      8.04193        -0.000982      0.011437      0.000048
      1.96485      9.92892      1.07324        -0.004784      0.001852     -0.005198
     -0.02139      6.30266      7.94888        -0.009177      0.001640     -0.004898
     11.10627      2.40648      1.07914         0.002100      0.002921     -0.003413
      9.16570     -1.23905      7.97834         0.012203     -0.004470      0.004497
      9.30677      9.92699      1.07636         0.003307     -0.014804     -0.008592
      7.31743      6.26866      7.95618        -0.000160     -0.003799      0.001879
     -0.23075      1.47352      5.80860        -0.030094      0.001400      0.009794
     -2.21768     -2.19314     12.67144        -0.005142     -0.002751      0.002668
     -2.05895      8.95629      5.81781        -0.014452      0.003131      0.006950
     -4.01688      5.31214     12.67248        -0.005742     -0.002849     -0.000880
      7.08807      1.44059      5.81673        -0.001483     -0.002462      0.000670
      5.09827     -2.20253     12.69134        -0.001277      0.000215      0.000764
      5.30003      8.96246      5.81138        -0.015944     -0.004276      0.016223
      3.29026      5.32320     12.67539        -0.005638      0.002287      0.004643
      3.62262     -0.15472      2.65500        -0.003298     -0.000402     -0.004005
      1.63538     -3.85070      9.63485        -0.005244      0.001821      0.010392
      1.82791      7.31652      2.73498        -0.002412     -0.001506     -0.000933
     -0.14814      3.69854      9.61828        -0.000984     -0.000396     -0.004440
     10.95325     -0.20658      2.74381         0.000787      0.001636     -0.000519
      8.97511     -3.85490      9.63104        -0.001557      0.005305      0.003020
      9.16345      7.31221      2.73900        -0.006226     -0.003377     -0.009121
      7.18181      3.65701      9.62331         0.002715     -0.003248     -0.000947
     -0.09120      4.07156      4.13335        -0.000443      0.001882      0.001872
     -2.07294      0.42355     11.01460         0.000251      0.000394     -0.004712
     -2.06271     11.53478      4.10050        -0.005042      0.017421      0.001824
     -3.87120      7.92581     11.02084        -0.009948      0.001962      0.001630
      7.22221      4.05722      4.14918        -0.001396     -0.000962      0.000382
      5.23716      0.41298     11.02362         0.003676      0.001945     -0.000890
      5.48077     11.56108      4.12146        -0.004976      0.008254      0.009647
      3.44991      7.93567     11.01094         0.003479     -0.001744      0.000775
     -1.82243     -1.98451      5.83901         0.001443      0.001113     -0.001830
     -3.79688     -5.61600     12.70986         0.001288     -0.000145      0.000272
     -3.62168      5.54563      5.83329         0.000647      0.002248     -0.001305
     -5.60536      1.89386     12.71735        -0.001451     -0.002294     -0.001729
      5.61036     -2.03492      5.86965         0.002281      0.003312      0.005430
      3.53681     -5.64149     12.72581         0.002772     -0.001437     -0.001564
      3.69849      5.55241      5.84960        -0.005653     -0.001503      0.001225
      1.71828      1.90672     12.73628        -0.000288     -0.000305      0.001456
      5.35942      5.84919      1.03738        -0.000595     -0.000407      0.001364
      3.38212      2.18028      7.91089         0.002167      0.000283     -0.002480
      3.54731     13.34154      1.06306        -0.002078     -0.001476     -0.000343
      1.57320      9.71611      7.88574        -0.005925     -0.000645      0.002071
     12.68675      5.82797      1.03213        -0.001220     -0.000673     -0.000759
     10.70683      2.19851      7.90614         0.000212      0.000774      0.000164
     10.86590     13.36168      1.02550        -0.001630      0.002179     -0.002158
      8.89110      9.68989      7.93512        -0.003677     -0.001948      0.000745
      3.93059      1.38853      2.25479         0.001893      0.002409     -0.002002
      1.82169     -2.25373      9.27864        -0.005949     -0.001100      0.004736
      2.09116      8.88398      2.31115        -0.000502     -0.002473      0.000101
      0.10258      5.27318      9.20076        -0.000563      0.001425     -0.000498
     11.22010      1.35895      2.31677        -0.002198     -0.011069      0.008629
      9.27263     -2.29194      9.20884         0.003662     -0.000255      0.001137
      9.42404      8.88146      2.31584         0.000004      0.001081      0.000631
      7.45052      5.21904      9.18747         0.000934      0.001775     -0.004105
     -0.35309      2.50511      4.56322         0.000137      0.004600     -0.000422
     -2.33871     -1.14379     11.43811         0.000235      0.001620      0.000306
     -2.22917     10.00702      4.55966         0.005800      0.001857     -0.000258
     -4.14331      6.36159     11.44448         0.000889      0.001238     -0.001432
      6.95761      2.49068      4.58466        -0.000214     -0.001446      0.000336
      4.97302     -1.15184     11.45751        -0.003418     -0.000895      0.001292
      5.18693     10.00432      4.56596         0.001290     -0.002919     -0.001795
      3.18017      6.37020     11.43767         0.000531      0.002043     -0.001164
      5.05251      2.37979      0.09013         0.005754     -0.000596      0.001659
      2.97663     -1.42300      7.07844        -0.000829     -0.002924      0.004722
      3.22218      9.87543      0.10928        -0.002774      0.000103      0.000010
      1.23932      6.22656      6.98883         0.003273      0.003413      0.000061
     12.36934      2.32149      0.12125         0.001563     -0.000429      0.000055
     10.40755     -1.33185      6.99816         0.003738     -0.000095      0.004855
     10.57461      9.84674      0.12427        -0.002547     -0.000848     -0.000872
      8.57146      6.20939      6.98692        -0.000439     -0.002259     -0.002257
     -1.48517      1.54592      6.77280         0.012593      0.000245     -0.010325
     -3.47384     -2.12317     13.63807         0.003694     -0.001005     -0.002421
     -3.31161      9.04013      6.77488         0.007332      0.005442     -0.006082
     -5.28236      5.38481     13.62958        -0.001894     -0.001384     -0.004969
      5.81067      1.46823      6.76278         0.000005     -0.006524     -0.002667
      3.84152     -2.13579     13.65563        -0.001326     -0.001320      0.000980
      4.03038      9.05857      6.76098         0.006357      0.000524     -0.005431
      2.02741      5.40592     13.63386         0.002170     -0.002506     -0.001605
      4.83587     -1.09479      2.13070        -0.002866     -0.000069     -0.002125
      2.88565     -4.65555      8.95704        -0.001678      0.006381     -0.001184
      3.05872      6.45393      2.11179        -0.000543     -0.002872     -0.000627
      1.08744      2.84492      8.97603         0.002675      0.001937     -0.002882
     12.18339     -1.07982      2.12584        -0.001520     -0.000011      0.003718
     10.19644     -4.74187      9.01757         0.000125     -0.002490      0.001859
     10.39938      6.44642      2.11942         0.000321     -0.000416      0.000731
      8.41766      2.78206      9.02117         0.001336     -0.001930      0.002160
     -1.32152      4.94367      4.75042         0.001852      0.002834     -0.004056
     -3.30753      1.28485     11.63874         0.000242      0.001053      0.000241
      0.50074     -2.55095      4.82952         0.001803     -0.000301     -0.004956
     -5.10109      8.80796     11.62815         0.004578     -0.003191     -0.004254
      5.98854      4.92391      4.77185        -0.001398     -0.000544      0.002591
      4.00841      1.28908     11.63885        -0.002136      0.000550     -0.001475
      4.27970     12.46017      4.75687         0.000554     -0.003301      0.001130
      2.22806      8.81326     11.63362         0.003774      0.002222     -0.001158
      3.64512     -0.16567      4.26904        -0.005909     -0.004107     -0.001923
      1.75183     -3.92484     11.22191         0.001431     -0.001766     -0.004827
      1.91721      7.27553      4.33520         0.000004      0.000797      0.000298
     -0.05461      3.63359     11.21482         0.002777      0.000016      0.003298
     11.03319     -0.26022      4.34278        -0.001930      0.001104     -0.000903
      9.04234     -3.89857     11.22823         0.000299     -0.001628      0.001746
      9.24444      7.26653      4.33827        -0.000318     -0.001331      0.004421
      7.24760      3.61983     11.22224        -0.002739     -0.001823     -0.000373
     -0.17007      4.10937      2.53512         0.001168     -0.000511     -0.002847
     -2.15321      0.47773      9.41656         0.002750     -0.002153      0.002550
     -1.96417     11.70049      2.54033         0.002348      0.004247      0.000675
     -3.94910      7.96596      9.42246         0.000354     -0.000418     -0.000760
      7.13338      4.10561      2.55095        -0.000722     -0.002982      0.003836
      5.15261      0.44933      9.42284        -0.002198     -0.001251     -0.000579
      5.37590     11.61221      2.52701         0.001132     -0.001589     -0.001930
      3.35931      7.98896      9.41201         0.002694     -0.001581     -0.000327
      3.67009      3.90306      1.75414         0.000477     -0.001165      0.001250
      1.67072      0.26883      8.65275         0.000349      0.001491     -0.003489
      1.84236     11.39778      1.77332        -0.001871     -0.001684      0.001218
     -0.15450      7.79614      8.58885        -0.001153      0.006919      0.002360
     11.00265      3.87938      1.76413         0.000709      0.000353      0.000209
      9.05671      0.23322      8.65529         0.003937      0.001895      0.000483
      9.21142     11.40245      1.76155         0.000003      0.005872      0.004227
      7.20340      7.73658      8.65269        -0.000573     -0.001134     -0.000899
     -0.12626     -0.01259      5.14077        -0.000883      0.001953     -0.001167
     -2.11335     -3.66208     11.97409         0.000195      0.000877     -0.000840
     -1.92447      7.49918      5.12790        -0.001158      0.006550     -0.004324
     -3.90747      3.84070     11.99455        -0.001016     -0.002192     -0.002503
      7.21517     -0.03245      5.12505         0.003827     -0.001664      0.002630
      5.20532     -3.67183     11.99586        -0.000159      0.000157     -0.000384
      5.39854      7.49011      5.13144         0.001708     -0.002836      0.000193
      3.40198      3.84999     11.99481        -0.002747     -0.003855     -0.002349
      1.31416      4.53937      4.72755        -0.003519      0.000602      0.001260
     -0.66973      0.89190     11.61148         0.001332      0.000553     -0.000497
     -0.50009     11.96248      4.63421         0.001706      0.008125      0.008845
     -2.46467      8.37959     11.62136         0.003564      0.000098      0.001647
      8.62993      4.52365      4.73516        -0.000030     -0.002494      0.000134
      6.64587      0.87989     11.60865        -0.002607     -0.001904     -0.001316
      6.88917     12.01352      4.71557        -0.000891     -0.001950      0.000272
      4.86058      8.39484     11.59887         0.001871     -0.002198     -0.000031
      2.21113     -0.62031      2.08923        -0.002840      0.003633     -0.008988
      0.24000     -4.33127      9.03435        -0.000091     -0.001178      0.002042
      0.41988      6.84845      2.14864         0.000065      0.000787      0.000400
     -1.55259      3.22381      9.02960         0.001730      0.000541      0.000643
      9.54670     -0.67369      2.15385        -0.001402     -0.000151      0.000314
      7.56630     -4.30366      9.02527        -0.000068     -0.001311      0.000346
      7.75711      6.84447      2.15126         0.002378     -0.000602      0.001344
      5.78269      3.18840      9.01547         0.003247     -0.002550     -0.004246
      1.17540      1.77192      6.56759         0.006682      0.002198      0.002185
     -0.81824     -1.88336     13.44289         0.000090     -0.000296      0.001360
     -0.65805      9.36313      6.53626         0.004618      0.000899      0.002464
     -2.62790      5.62776     13.45886        -0.000086     -0.002091      0.001629
      8.47539      1.75609      6.59776         0.001577     -0.000637     -0.000477
      6.50003     -1.89535     13.45694        -0.000789      0.000907      0.001242
      6.69103      9.27248      6.58951         0.004664      0.002495      0.003702
      4.68513      5.62949     13.45382        -0.002762     -0.001496      0.002924
      2.38692      2.12651      0.28143         0.006045      0.001070      0.000286
      0.33613     -1.52646      7.23797        -0.001621      0.002593     -0.000031
      0.56460      9.61538      0.30810        -0.000178      0.000780     -0.001281
     -1.41512      5.96387      7.18160         0.004241      0.005590     -0.001297
      9.70928      2.10419      0.30505        -0.001842      0.000256     -0.002447
      7.77239     -1.54796      7.20324         0.003750     -0.003654     -0.000277
      7.90996      9.62644      0.30269        -0.001908      0.000843     -0.003724
      5.91412      5.95861      7.19387        -0.001027     -0.004393      0.002168
      3.93180     -1.40876      5.54302         0.002362      0.006177      0.005491
 -----------------------------------------------------------------------------------
    total drift:                               -0.031431     -0.011336      0.039914


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80796076 eV

  energy  without entropy=    -2095.80796076  energy(sigma->0) =    -2095.80796076

 d Force = 0.8339854E-04[ 0.345E-04, 0.132E-03]  d Energy = 0.8037156E-04 0.303E-05
 d Force = 0.3146621E-01[ 0.314E-01, 0.315E-01]  d Ewald  = 0.3146678E-01-0.569E-06


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


    POTLOK:  cpu time      2.8686: real time      2.8809


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.379E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2246
 eigenvalue spectrum of G is  0.2246  0.2246


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


    WAVPRE:  cpu time      0.0202: real time      0.0777
    FEWALD:  cpu time      0.0130: real time      0.0134

 real space projection operators:
  total allocation   :      20742.80 KBytes
  max/ min on nodes  :       1240.67        469.71

    ORTHCH:  cpu time      0.5813: real time      0.5841
    POTLOK:  cpu time      2.8657: real time      2.8781
    EDDIAG:  cpu time    281.0810: real time    282.4488
    CHARGE:  cpu time      0.1697: real time      0.1708
 writing wavefunctions
     LOOP+:  cpu time   5685.0562: real time   5725.7361


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




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


    POTLOK:  cpu time      2.7482: real time      2.7612
    SETDIJ:  cpu time      2.6853: real time      2.6955
    TRIAL :  cpu time    274.2946: real time    275.6149
    CORREC:  cpu time    277.8054: real time    279.1353
    CHARGE:  cpu time      0.1677: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time    557.7134: real time    560.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2449010E-03  (-0.2387340E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134210 magnetization       3.8416156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79302296
  -Hartree energ DENC   =    -27090.71057560
  -exchange      EXHF   =      4801.95610962
  -V(xc)+E(xc)   XCENC  =      1967.21892878
  PAW double counting   =    319002.00032513  -318124.47777810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.77942112
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80771514 eV

  energy without entropy =    -2095.80771514  energy(sigma->0) =    -2095.80771514
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1834
    SETDIJ:  cpu time      2.6754: real time      2.6856
    TRIAL :  cpu time    274.0259: real time    275.3212
    CORREC:  cpu time    281.9518: real time    283.2637
    CHARGE:  cpu time      0.1665: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time    559.0032: real time    561.6346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2385962E-03  (-0.4608512E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134190 magnetization       3.8416182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79302296
  -Hartree energ DENC   =    -27090.75975980
  -exchange      EXHF   =      4801.95639730
  -V(xc)+E(xc)   XCENC  =      1967.21925139
  PAW double counting   =    319005.27625547  -318127.75365529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73113895
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80795373 eV

  energy without entropy =    -2095.80795373  energy(sigma->0) =    -2095.80795373
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1829: real time      0.1838
    SETDIJ:  cpu time      2.6778: real time      2.6877
    TRIAL :  cpu time    274.3641: real time    275.7235
    CORREC:  cpu time    277.6634: real time    279.0220
    CHARGE:  cpu time      0.1674: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time    555.0624: real time    557.8000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4608536E-04  (-0.8997664E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134593 magnetization       3.8416245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79302296
  -Hartree energ DENC   =    -27090.74843027
  -exchange      EXHF   =      4801.95638122
  -V(xc)+E(xc)   XCENC  =      1967.21910085
  PAW double counting   =    319004.27249130  -318126.74944279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74279626
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80799982 eV

  energy without entropy =    -2095.80799982  energy(sigma->0) =    -2095.80799982
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1883: real time      0.1893
    SETDIJ:  cpu time      2.6766: real time      2.6873
    TRIAL :  cpu time    273.9846: real time    275.3626
    CORREC:  cpu time    335.9253: real time    337.5297
    CHARGE:  cpu time      1.1701: real time      1.1752
    --------------------------------------------
      LOOP:  cpu time    613.9566: real time    616.9588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8992293E-05  (-0.2085190E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134735 magnetization       3.8416267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79302296
  -Hartree energ DENC   =    -27090.74131034
  -exchange      EXHF   =      4801.95645085
  -V(xc)+E(xc)   XCENC  =      1967.21906729
  PAW double counting   =    319003.79491543  -318126.27193661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74989157
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80800881 eV

  energy without entropy =    -2095.80800881  energy(sigma->0) =    -2095.80800881
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1990: real time      0.2001
    SETDIJ:  cpu time      2.6730: real time      2.6838
    TRIAL :  cpu time    276.5340: real time    277.8687
    CORREC:  cpu time    279.9200: real time    281.3406
    CHARGE:  cpu time      0.1685: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time    559.5577: real time    562.3284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2085060E-05  (-0.6623840E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134765 magnetization       3.8416266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79302296
  -Hartree energ DENC   =    -27090.74423913
  -exchange      EXHF   =      4801.95681695
  -V(xc)+E(xc)   XCENC  =      1967.21921603
  PAW double counting   =    319003.98365484  -318126.46066027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74749546
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80801090 eV

  energy without entropy =    -2095.80801090  energy(sigma->0) =    -2095.80801090
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1839: real time      0.1849
    SETDIJ:  cpu time      2.6828: real time      2.6935
    TRIAL :  cpu time    276.5037: real time    277.8653
    CORREC:  cpu time    279.4394: real time    280.8603
    EDDIAG:  cpu time    275.5119: real time    276.8106
    CHARGE:  cpu time      0.1733: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    834.4961: real time    838.5976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6628952E-06  (-0.2428424E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134749 magnetization       3.8416262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79302296
  -Hartree energ DENC   =    -27090.74587961
  -exchange      EXHF   =      4801.95689060
  -V(xc)+E(xc)   XCENC  =      1967.21925975
  PAW double counting   =    319004.37076857  -318126.84777461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74601235
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80801156 eV

  energy without entropy =    -2095.80801156  energy(sigma->0) =    -2095.80801156
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9427


 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  -5.2614       2  -5.0761       3  -5.3608       4  -5.0953       5  -5.1315
       6  -5.1146       7  -5.2073       8  -5.1463       9  -5.1567      10  -5.1601
      11  -5.3114      12  -5.0885      13  -5.1558      14  -5.2602      15  -5.1187
      16  -5.1329      17 -70.6343      18 -70.7540      19 -70.6933      20 -70.7538
      21 -70.7032      22 -70.7083      23 -70.6919      24 -70.7334      25 -70.6881
      26 -71.1070      27 -70.7610      28 -70.6999      29 -70.7416      30 -70.7493
      31 -70.8154      32 -81.9548      33 -82.0559      34 -82.0766      35 -82.1314
      36 -81.9644      37 -81.9645      38 -82.0103      39 -82.0028      40 -82.3116
      41 -81.9622      42 -82.0256      43 -81.9478      44 -82.1587      45 -81.9409
      46 -81.9852      47 -81.9336      48 -81.9593      49 -82.2702      50 -81.9811
      51 -81.9920      52 -81.9487      53 -81.9773      54 -81.9605      55 -81.9453
      56 -82.0237      57 -81.9416      58 -82.3288      59 -82.0043      60 -82.0498
      61 -81.9293      62 -82.0437      63 -81.9357      64 -81.9671      65 -81.6651
      66 -81.6534      67 -81.6208      68 -81.6210      69 -81.6482      70 -81.6145
      71 -81.5896      72 -81.6489      73 -81.5613      74 -82.9756      75 -81.6097
      76 -81.6335      77 -81.5985      78 -81.7031      79 -81.5997      80 -63.5663
      81 -63.3886      82 -63.4128      83 -63.3862      84 -64.0395      85 -63.3795
      86 -63.4302      87 -63.3537      88 -63.3868      89 -63.4462      90 -63.4525
      91 -63.5144      92 -63.4149      93 -63.3733      94 -63.5558      95 -63.4434
      96 -64.4190      97 -64.3846      98 -64.2651      99 -64.2250     100 -64.2222
     101 -64.2655     102 -64.2289     103 -64.2050     104 -64.2702     105 -64.1866
     106 -65.1189     107 -64.2335     108 -64.2673     109 -64.2079     110 -64.3391
     111 -64.2021     112 -63.3055     113 -64.1665     114 -63.3016     115 -63.3250
     116 -63.3057     117 -63.3545     118 -63.3039     119 -63.2951     120 -63.3284
     121 -63.2995     122 -63.5093     123 -63.4585     124 -63.4100     125 -63.2678
     126 -63.4188     127 -63.2905     128 -64.3793     129 -64.2226     130 -64.1295
     131 -64.1521     132 -64.1287     133 -64.1497     134 -64.1186     135 -64.0886
     136 -64.1507     137 -64.0712     138 -65.0139     139 -64.1089     140 -64.1352
     141 -64.0807     142 -64.2873     143 -64.0874     144 -64.0091     145 -63.0758
     146 -63.1534     147 -63.0576     148 -63.1091     149 -63.0751     150 -63.0929
     151 -63.0511     152 -63.1104     153 -63.0336     154 -64.3096     155 -63.0868
     156 -63.0818     157 -63.0880     158 -63.1501     159 -63.0944     160 -64.1398
     161 -64.3411     162 -64.1969     163 -64.1870     164 -64.1023     165 -64.1364
     166 -64.1471     167 -64.1294     168 -64.3154     169 -64.1022     170 -64.3134
     171 -64.1260     172 -64.2775     173 -64.1022     174 -64.1603     175 -64.0769
     176 -63.1180     177 -63.0212     178 -66.9589     179 -63.0748     180 -63.0779
     181 -63.0455     182 -63.1680     183 -63.0594     184 -63.4331     185 -63.1368
     186 -63.1197     187 -63.0476     188 -63.0746     189 -63.1408     190 -63.0571
     191 -63.0826     192 -64.2683     193 -64.1881     194 -64.4632     195 -64.2677
     196 -64.2405     197 -64.1691     198 -64.2875     199 -64.2011     200 -64.2130
     201 -64.5244     202 -64.2075     203 -64.2113     204 -64.1874     205 -64.3170
     206 -64.1818     207 -64.1942     208 -42.8629



 E-fermi :  -1.5042     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5041814035

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7556      1.00000
      2     -23.8547      1.00000
      3     -23.7340      1.00000
      4     -23.7226      1.00000
      5     -23.6974      1.00000
      6     -23.6181      1.00000
      7     -23.5656      1.00000
      8     -23.5337      1.00000
      9     -23.4842      1.00000
     10     -23.4755      1.00000
     11     -23.3457      1.00000
     12     -23.3324      1.00000
     13     -23.2877      1.00000
     14     -23.2375      1.00000
     15     -23.2110      1.00000
     16     -23.2040      1.00000
     17     -23.1876      1.00000
     18     -23.1581      1.00000
     19     -23.0654      1.00000
     20     -23.0304      1.00000
     21     -22.9927      1.00000
     22     -22.9825      1.00000
     23     -22.9624      1.00000
     24     -22.9409      1.00000
     25     -22.9345      1.00000
     26     -22.9154      1.00000
     27     -22.9060      1.00000
     28     -22.8773      1.00000
     29     -22.8593      1.00000
     30     -22.7050      1.00000
     31     -22.6006      1.00000
     32     -22.5843      1.00000
     33     -22.5492      1.00000
     34     -22.4669      1.00000
     35     -22.4548      1.00000
     36     -22.3766      1.00000
     37     -22.3620      1.00000
     38     -22.3278      1.00000
     39     -22.3036      1.00000
     40     -22.2847      1.00000
     41     -22.2738      1.00000
     42     -22.2674      1.00000
     43     -22.2595      1.00000
     44     -22.2223      1.00000
     45     -22.1939      1.00000
     46     -22.1278      1.00000
     47     -22.1145      1.00000
     48     -21.9631      1.00000
     49     -21.9033      1.00000
     50     -21.8803      1.00000
     51     -21.8630      1.00000
     52     -21.8534      1.00000
     53     -21.8524      1.00000
     54     -21.8455      1.00000
     55     -21.7982      1.00000
     56     -21.7968      1.00000
     57     -21.7743      1.00000
     58     -21.7677      1.00000
     59     -21.7622      1.00000
     60     -21.7539      1.00000
     61     -21.7499      1.00000
     62     -21.7479      1.00000
     63     -21.7431      1.00000
     64     -21.7346      1.00000
     65     -21.7272      1.00000
     66     -21.7201      1.00000
     67     -21.7138      1.00000
     68     -21.7059      1.00000
     69     -21.6720      1.00000
     70     -21.6190      1.00000
     71     -21.4931      1.00000
     72     -21.4849      1.00000
     73     -21.4624      1.00000
     74     -21.4165      1.00000
     75     -21.4063      1.00000
     76     -21.3826      1.00000
     77     -21.3655      1.00000
     78     -21.3490      1.00000
     79     -21.3307      1.00000
     80     -21.3202      1.00000
     81     -21.3030      1.00000
     82     -21.2951      1.00000
     83     -21.2773      1.00000
     84     -21.2624      1.00000
     85     -21.2012      1.00000
     86     -21.1660      1.00000
     87     -21.1025      1.00000
     88     -21.0848      1.00000
     89     -21.0802      1.00000
     90     -21.0743      1.00000
     91     -21.0580      1.00000
     92     -21.0470      1.00000
     93     -21.0361      1.00000
     94     -21.0035      1.00000
     95     -20.9997      1.00000
     96     -20.9883      1.00000
     97     -20.9813      1.00000
     98     -20.9618      1.00000
     99     -20.9605      1.00000
    100     -20.9414      1.00000
    101     -20.9340      1.00000
    102     -20.9273      1.00000
    103     -20.9176      1.00000
    104     -20.9086      1.00000
    105     -20.9031      1.00000
    106     -20.8964      1.00000
    107     -20.8863      1.00000
    108     -20.8733      1.00000
    109     -20.8706      1.00000
    110     -20.8671      1.00000
    111     -20.8610      1.00000
    112     -20.8562      1.00000
    113     -20.8252      1.00000
    114     -20.8162      1.00000
    115     -20.7325      1.00000
    116     -20.7178      1.00000
    117     -20.7111      1.00000
    118     -20.6917      1.00000
    119     -20.6677      1.00000
    120     -20.6591      1.00000
    121     -20.6349      1.00000
    122     -20.5474      1.00000
    123     -20.5428      1.00000
    124     -20.5295      1.00000
    125     -20.5100      1.00000
    126     -20.4964      1.00000
    127     -20.4839      1.00000
    128     -20.4568      1.00000
    129     -13.6551      1.00000
    130     -13.6053      1.00000
    131     -13.5943      1.00000
    132     -13.5884      1.00000
    133     -13.5624      1.00000
    134     -13.5420      1.00000
    135     -13.5344      1.00000
    136     -13.5218      1.00000
    137     -13.5108      1.00000
    138     -13.5102      1.00000
    139     -13.5075      1.00000
    140     -13.4776      1.00000
    141     -13.4684      1.00000
    142     -13.4649      1.00000
    143     -13.4410      1.00000
    144     -13.4402      1.00000
    145     -13.4355      1.00000
    146     -13.4299      1.00000
    147     -13.4138      1.00000
    148     -13.4125      1.00000
    149     -13.4114      1.00000
    150     -13.4103      1.00000
    151     -13.4091      1.00000
    152     -13.4067      1.00000
    153     -13.4001      1.00000
    154     -13.3958      1.00000
    155     -13.3942      1.00000
    156     -13.3824      1.00000
    157     -13.3822      1.00000
    158     -13.3767      1.00000
    159     -13.3757      1.00000
    160     -13.3702      1.00000
    161     -13.3680      1.00000
    162     -13.3654      1.00000
    163     -13.3638      1.00000
    164     -13.3557      1.00000
    165     -13.3551      1.00000
    166     -13.3540      1.00000
    167     -13.3460      1.00000
    168     -13.3419      1.00000
    169     -13.3367      1.00000
    170     -13.3358      1.00000
    171     -13.3355      1.00000
    172     -13.3234      1.00000
    173     -13.3172      1.00000
    174     -13.3011      1.00000
    175     -13.2930      1.00000
    176     -13.2838      1.00000
    177     -11.7514      1.00000
    178     -11.4755      1.00000
    179     -11.4038      1.00000
    180     -11.2897      1.00000
    181     -11.1297      1.00000
    182     -11.0518      1.00000
    183     -10.8972      1.00000
    184     -10.8793      1.00000
    185     -10.7971      1.00000
    186     -10.7481      1.00000
    187     -10.7318      1.00000
    188     -10.6742      1.00000
    189     -10.6175      1.00000
    190     -10.5966      1.00000
    191     -10.5677      1.00000
    192     -10.4717      1.00000
    193     -10.3255      1.00000
    194     -10.1875      1.00000
    195     -10.1445      1.00000
    196     -10.0968      1.00000
    197     -10.0814      1.00000
    198     -10.0099      1.00000
    199     -10.0030      1.00000
    200      -9.9523      1.00000
    201      -9.8755      1.00000
    202      -9.8465      1.00000
    203      -9.8267      1.00000
    204      -9.7598      1.00000
    205      -9.7029      1.00000
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    680      10.7705      0.00000
 Fermi energy:        -1.5041814035

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0754      1.00000
      2     -23.7400      1.00000
      3     -23.7113      1.00000
      4     -23.6903      1.00000
      5     -23.6182      1.00000
      6     -23.5902      1.00000
      7     -23.5590      1.00000
      8     -23.5327      1.00000
      9     -23.4782      1.00000
     10     -23.3275      1.00000
     11     -23.3123      1.00000
     12     -23.2803      1.00000
     13     -23.2347      1.00000
     14     -23.2089      1.00000
     15     -23.2030      1.00000
     16     -23.1804      1.00000
     17     -23.1578      1.00000
     18     -23.0841      1.00000
     19     -23.0195      1.00000
     20     -22.9855      1.00000
     21     -22.9740      1.00000
     22     -22.9543      1.00000
     23     -22.9399      1.00000
     24     -22.9303      1.00000
     25     -22.9153      1.00000
     26     -22.9057      1.00000
     27     -22.8772      1.00000
     28     -22.8592      1.00000
     29     -22.7586      1.00000
     30     -22.5877      1.00000
     31     -22.5599      1.00000
     32     -22.5405      1.00000
     33     -22.4666      1.00000
     34     -22.4562      1.00000
     35     -22.3770      1.00000
     36     -22.3594      1.00000
     37     -22.3191      1.00000
     38     -22.3016      1.00000
     39     -22.2796      1.00000
     40     -22.2717      1.00000
     41     -22.2585      1.00000
     42     -22.2486      1.00000
     43     -22.2219      1.00000
     44     -22.1922      1.00000
     45     -22.1191      1.00000
     46     -22.1014      1.00000
     47     -21.9585      1.00000
     48     -21.9001      1.00000
     49     -21.8781      1.00000
     50     -21.8591      1.00000
     51     -21.8512      1.00000
     52     -21.8449      1.00000
     53     -21.7980      1.00000
     54     -21.7967      1.00000
     55     -21.7744      1.00000
     56     -21.7676      1.00000
     57     -21.7622      1.00000
     58     -21.7540      1.00000
     59     -21.7500      1.00000
     60     -21.7487      1.00000
     61     -21.7430      1.00000
     62     -21.7346      1.00000
     63     -21.7276      1.00000
     64     -21.7200      1.00000
     65     -21.7138      1.00000
     66     -21.6736      1.00000
     67     -21.6676      1.00000
     68     -21.5129      1.00000
     69     -21.4995      1.00000
     70     -21.4727      1.00000
     71     -21.4304      1.00000
     72     -21.4155      1.00000
     73     -21.4025      1.00000
     74     -21.3736      1.00000
     75     -21.3581      1.00000
     76     -21.3374      1.00000
     77     -21.3221      1.00000
     78     -21.3063      1.00000
     79     -21.3019      1.00000
     80     -21.2966      1.00000
     81     -21.2771      1.00000
     82     -21.2694      1.00000
     83     -21.2577      1.00000
     84     -21.2376      1.00000
     85     -21.1683      1.00000
     86     -21.1441      1.00000
     87     -21.0883      1.00000
     88     -21.0798      1.00000
     89     -21.0740      1.00000
     90     -21.0649      1.00000
     91     -21.0555      1.00000
     92     -21.0359      1.00000
     93     -21.0027      1.00000
     94     -20.9989      1.00000
     95     -20.9875      1.00000
     96     -20.9814      1.00000
     97     -20.9622      1.00000
     98     -20.9586      1.00000
     99     -20.9551      1.00000
    100     -20.9373      1.00000
    101     -20.9291      1.00000
    102     -20.9209      1.00000
    103     -20.9162      1.00000
    104     -20.9084      1.00000
    105     -20.9005      1.00000
    106     -20.8945      1.00000
    107     -20.8862      1.00000
    108     -20.8732      1.00000
    109     -20.8704      1.00000
    110     -20.8663      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
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.333   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.333  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.301  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.333   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.333  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.812  -0.078   0.138  -0.041   0.001   0.013  -0.009   0.028  -0.005   0.005
  0.075   2.550  -0.017  -0.078  -0.574   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.047  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.812  -0.078   0.138   0.833   0.082  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.078  -0.574   0.013   0.082   0.609  -0.008   0.061   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.052  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.041  -0.055   0.047   0.046   0.061  -0.052   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.005  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.892
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.665   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.294
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.589



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143        0.000  -0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.170
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    518.0513: real time    521.6496
    FORNL :  cpu time      2.3131: real time      2.3235
    STRESS:  cpu time      7.4152: real time      7.4484
    FORCOR:  cpu time      3.6266: real time      3.8750
    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  -14527.76143-13349.03714-14538.65626   290.40195  -263.86053   851.49613
  Hartree  8697.89985  9742.88887  8649.95676   181.19219  -190.45928   692.49005
  E(xc)   -3261.23822 -3257.20307 -3260.40922    -0.92188     0.10576     0.38086
  Local  -10015.64957-12220.14930 -9920.74530  -465.85862   454.46489 -1543.59288
  n-local  -530.19779  -580.35404  -543.83061    13.07688    -2.19547    -4.58666
  augment   652.06261   658.07026   652.02798    -4.10922     0.30682    -0.37149
  Kinetic 19625.35762 19639.22691 19610.73705   -11.39108    12.40392     2.62413
  Fock    -3085.38078 -3082.39831 -3085.09246    -0.08546    -1.03310     0.53317
  -------------------------------------------------------------------------------------
  Total     -47.68733   -51.73543   -38.79167     2.30476     9.73300    -1.02669
  in kB     -25.20947   -27.34946   -20.50686     1.21839     5.14526    -0.54275
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
   0.487E+01 -.417E+01 0.235E+02   -.530E+01 0.454E+01 -.231E+02   0.311E+00 -.273E+00 -.321E+00
   0.205E+01 -.102E+02 0.250E+02   -.238E+01 0.985E+01 -.245E+02   0.241E+00 0.227E+00 -.415E+00
   0.280E+02 -.107E+02 0.320E+02   -.274E+02 0.943E+01 -.314E+02   -.453E+00 0.953E+00 -.439E+00
   0.529E+01 -.798E+01 0.287E+02   -.552E+01 0.763E+01 -.283E+02   0.167E+00 0.254E+00 -.354E+00
   0.385E+01 -.576E+01 0.276E+02   -.414E+01 0.554E+01 -.271E+02   0.214E+00 0.170E+00 -.389E+00
   0.706E+01 -.733E+01 0.236E+02   -.731E+01 0.703E+01 -.231E+02   0.182E+00 0.218E+00 -.349E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.384E+00 -.485E+00
   0.267E+01 -.784E+00 0.186E+02   -.305E+01 0.587E+00 -.183E+02   0.284E+00 0.143E+00 -.201E+00
   -.529E+01 0.145E+02 -.292E+02   0.538E+01 -.139E+02 0.286E+02   -.642E-01 -.468E+00 0.469E+00
   -.674E+01 0.448E+01 -.202E+02   0.693E+01 -.423E+01 0.199E+02   -.138E+00 -.190E+00 0.204E+00
   -.900E+00 -.148E+02 -.382E+02   0.133E+01 0.142E+02 0.371E+02   -.314E+00 0.462E+00 0.777E+00
   -.433E+01 0.548E+01 -.253E+02   0.465E+01 -.521E+01 0.248E+02   -.239E+00 -.196E+00 0.336E+00
   -.292E+01 0.925E+01 -.269E+02   0.336E+01 -.882E+01 0.263E+02   -.324E+00 -.315E+00 0.449E+00
   -.566E+01 0.124E+01 -.326E+02   0.615E+01 -.130E+01 0.325E+02   -.368E+00 0.446E-01 0.162E-01
   -.315E+01 0.551E+01 -.276E+02   0.352E+01 -.529E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.469E+01 0.473E+01 -.277E+02   0.496E+01 -.443E+01 0.273E+02   -.198E+00 -.224E+00 0.322E+00
   -.139E+02 -.148E+01 -.482E+01   0.131E+02 0.128E+01 0.409E+01   0.931E+00 0.217E+00 0.756E+00
   -.107E+02 -.711E+01 -.695E+01   0.992E+01 0.643E+01 0.621E+01   0.798E+00 0.745E+00 0.765E+00
   -.119E+02 -.796E+01 -.530E+01   0.111E+02 0.719E+01 0.446E+01   0.753E+00 0.830E+00 0.868E+00
   -.116E+02 -.883E+01 -.389E+01   0.111E+02 0.822E+01 0.322E+01   0.489E+00 0.667E+00 0.693E+00
   -.116E+02 -.569E+01 -.737E+01   0.108E+02 0.511E+01 0.651E+01   0.788E+00 0.639E+00 0.899E+00
   -.128E+02 -.530E+01 -.535E+01   0.120E+02 0.470E+01 0.462E+01   0.816E+00 0.659E+00 0.764E+00
   -.113E+02 -.819E+01 -.617E+01   0.105E+02 0.756E+01 0.537E+01   0.785E+00 0.685E+00 0.834E+00
   0.121E+02 0.768E+01 0.592E+01   -.113E+02 -.707E+01 -.517E+01   -.791E+00 -.670E+00 -.785E+00
   0.129E+02 0.479E+01 0.527E+01   -.121E+02 -.423E+01 -.448E+01   -.800E+00 -.611E+00 -.811E+00
   0.160E+02 0.945E+01 0.624E+01   -.155E+02 -.770E+01 -.685E+01   -.529E+00 -.186E+01 0.657E+00
   0.119E+02 0.839E+01 0.635E+01   -.112E+02 -.780E+01 -.530E+01   -.744E+00 -.646E+00 -.110E+01
   0.111E+02 0.695E+01 0.402E+01   -.102E+02 -.621E+01 -.337E+01   -.893E+00 -.800E+00 -.663E+00
   0.999E+01 0.159E+01 0.201E+01   -.930E+01 -.982E+00 -.112E+01   -.720E+00 -.662E+00 -.934E+00
   0.124E+02 0.694E+01 0.717E+01   -.115E+02 -.617E+01 -.650E+01   -.973E+00 -.831E+00 -.694E+00
   0.130E+02 0.981E+01 0.260E+01   -.121E+02 -.933E+01 -.170E+01   -.963E+00 -.531E+00 -.942E+00
   -.188E+02 -.147E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.162E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.189E+02 0.178E+02 0.209E+02   -.224E+01 -.728E+00 0.762E+00
   -.219E+02 -.128E+02 -.132E+02   0.243E+02 0.126E+02 0.124E+02   -.240E+01 0.134E+00 0.810E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.604E+01 0.186E+02   -.236E+01 -.707E-01 0.753E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.204E+00 0.633E+00
   -.193E+02 -.139E+02 -.167E+02   0.215E+02 0.143E+02 0.164E+02   -.218E+01 -.458E+00 0.326E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.114E+02 0.161E+02   -.169E+01 -.279E+00 0.572E+00
   -.186E+02 -.969E+01 -.199E+02   0.208E+02 0.992E+01 0.195E+02   -.216E+01 -.230E+00 0.391E+00
   0.251E+02 0.130E+02 0.210E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.771E+00 -.124E+01
   0.198E+02 0.138E+02 0.188E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.252E+00 -.641E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.215E+01 0.765E+00 -.816E+00
   0.196E+02 0.105E+02 0.176E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.409E+00 -.399E+00
   0.167E+01 0.987E+01 0.196E+02   -.293E+01 -.102E+02 -.188E+02   0.125E+01 0.362E+00 -.819E+00
   0.184E+02 0.128E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.440E+00 -.491E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.199E+01 0.271E+00 -.602E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.216E+01 0.236E+00 -.472E+00
   -.682E+01 0.762E+01 -.213E+02   0.939E+01 -.743E+01 0.187E+02   -.253E+01 -.185E+00 0.257E+01
   0.278E+01 0.210E+01 -.366E+02   -.116E+01 -.242E+01 0.354E+02   -.161E+01 0.314E+00 0.130E+01
   -.804E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.228E+01 -.879E-01 0.265E+01
   -.857E+01 0.815E+01 -.288E+02   0.108E+02 -.825E+01 0.259E+02   -.223E+01 0.102E+00 0.282E+01
   -.769E+01 0.959E+01 -.259E+02   0.995E+01 -.942E+01 0.233E+02   -.222E+01 -.176E+00 0.256E+01
   -.123E+02 0.568E+01 -.288E+02   0.145E+02 -.559E+01 0.260E+02   -.208E+01 -.971E-01 0.275E+01
   -.873E+01 0.839E+01 -.249E+02   0.111E+02 -.831E+01 0.223E+02   -.234E+01 -.819E-01 0.261E+01
   -.866E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.230E+01 -.124E+00 0.249E+01
   0.117E+02 -.125E+02 0.276E+02   -.142E+02 0.127E+02 -.248E+02   0.247E+01 -.195E+00 -.279E+01
   0.834E+01 -.989E+01 0.235E+02   -.107E+02 0.983E+01 -.210E+02   0.234E+01 0.646E-01 -.243E+01
   0.754E+01 -.592E+01 0.287E+02   -.101E+02 0.439E+01 -.247E+02   0.256E+01 0.151E+01 -.396E+01
   0.754E+01 -.863E+01 0.265E+02   -.982E+01 0.844E+01 -.244E+02   0.224E+01 0.190E+00 -.209E+01
   0.237E+01 -.171E+02 0.247E+02   -.456E+01 0.171E+02 -.222E+02   0.216E+01 0.752E-01 -.255E+01
   0.718E+01 -.105E+02 0.223E+02   -.956E+01 0.103E+02 -.197E+02   0.234E+01 0.182E+00 -.260E+01
   0.506E+01 -.629E+01 0.246E+02   -.728E+01 0.594E+01 -.221E+02   0.219E+01 0.340E+00 -.251E+01
   0.747E+01 -.947E+01 0.252E+02   -.976E+01 0.923E+01 -.227E+02   0.225E+01 0.240E+00 -.250E+01
   0.165E+01 -.204E+02 0.557E+01   -.488E+01 0.193E+02 -.493E+01   0.317E+01 0.107E+01 -.642E+00
   -.186E-01 -.883E+01 -.130E+02   -.339E+01 0.689E+01 0.157E+02   0.336E+01 0.191E+01 -.257E+01
   0.317E+01 -.153E+02 -.113E+02   -.623E+01 0.134E+02 0.131E+02   0.301E+01 0.187E+01 -.172E+01
   0.869E+00 -.178E+02 -.132E+02   -.429E+01 0.157E+02 0.153E+02   0.337E+01 0.206E+01 -.204E+01
   -.516E+00 -.180E+02 -.114E+02   -.276E+01 0.160E+02 0.133E+02   0.322E+01 0.195E+01 -.184E+01
   0.180E+01 -.154E+02 -.133E+02   -.485E+01 0.135E+02 0.155E+02   0.301E+01 0.185E+01 -.216E+01
   -.291E+00 -.156E+02 -.109E+02   -.308E+01 0.137E+02 0.129E+02   0.332E+01 0.192E+01 -.192E+01
   0.143E+01 -.166E+02 -.134E+02   -.457E+01 0.147E+02 0.154E+02   0.309E+01 0.185E+01 -.192E+01
   0.112E+01 0.155E+02 0.116E+02   0.210E+01 -.136E+02 -.136E+02   -.316E+01 -.186E+01 0.196E+01
   -.170E+01 0.140E+02 0.118E+02   0.490E+01 -.120E+02 -.137E+02   -.315E+01 -.197E+01 0.189E+01
   0.142E+02 0.263E+02 0.185E+02   -.156E+02 -.258E+02 -.223E+02   0.133E+01 -.496E+00 0.374E+01
   -.186E+01 0.170E+02 0.114E+02   0.511E+01 -.152E+02 -.134E+02   -.321E+01 -.175E+01 0.197E+01
   -.353E+01 0.157E+02 0.124E+02   0.684E+01 -.136E+02 -.145E+02   -.326E+01 -.207E+01 0.199E+01
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 -----------------------------------------------------------------------------------------------
   -.112E+01 -.321E+01 0.447E+01   -.725E-12 -.377E-12 -.790E-12   0.160E+01 0.207E+01 -.385E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60818      2.76225      4.92490        -0.001209      0.006481     -0.006231
      1.61527     -1.00529     11.89870        -0.000338     -0.000327      0.001940
      2.01340     10.04279      4.98106        -0.003276      0.003639     -0.000314
     -0.17289      6.50468     11.86914        -0.000695     -0.000687      0.000185
     10.92127      2.64577      4.97659         0.001343     -0.000592      0.000265
      8.94923     -1.00330     11.84957        -0.000183     -0.000625      0.000339
      9.00675     10.07455      5.01881         0.002073      0.001189     -0.000293
      7.11744      6.52783     11.80004         0.000037     -0.001467      0.000612
     -0.09991      1.27843      1.86847         0.001474     -0.000073     -0.000678
     -2.08379     -2.46223      8.83770         0.001038     -0.001035      0.000546
     -1.86344      8.61681      1.82944        -0.000724      0.002232      0.001135
     -3.85056      5.08410      8.78745         0.001219      0.000731     -0.000374
      7.30564      1.25223      1.88783         0.000866     -0.000391     -0.001623
      5.33019     -2.48231      8.89335        -0.000255     -0.004838      0.003376
      5.47631      8.72773      1.87651         0.000001     -0.000369      0.000155
      3.47553      5.08529      8.79603        -0.000514      0.000466     -0.000319
      1.87436     -5.24912     12.33890         0.001796     -0.001186     -0.000216
      2.03260      5.94786      5.46555        -0.000500      0.001523      0.000109
      0.05390      2.30138     12.34076        -0.000479      0.000892     -0.000444
     11.16655     -1.59441      5.45663        -0.000484     -0.000026      0.000380
      9.18045     -5.23527     12.34155         0.001158     -0.000850      0.000198
      9.35938      5.93232      5.45962        -0.000007     -0.001530     -0.000222
      7.37640      2.28512     12.33968        -0.001272     -0.001912     -0.000095
     -0.29445      5.43624      1.40862        -0.000339      0.000293     -0.000565
     -2.27734      1.81390      8.30093        -0.001381      0.000935      0.003265
     -2.11711     13.01716      1.35991        -0.002357      0.002205     -0.003477
     -4.09427      9.29946      8.31265         0.000251      0.000204     -0.001643
      7.02217      5.43833      1.42549        -0.000877     -0.000351      0.001002
      5.04544      1.78345      8.30158        -0.000382     -0.002161     -0.002191
      5.22382     12.95617      1.41655        -0.001041     -0.000865     -0.000216
      3.23967      9.32117      8.29439         0.000425     -0.000381     -0.000737
      3.83205      5.40950      1.16490        -0.001539     -0.001133      0.000837
      1.84846      1.77430      8.05037        -0.000848      0.002068     -0.000652
      2.02268     12.89978      1.17799        -0.000340     -0.000401     -0.000455
      0.03737      9.30530      8.02209         0.001365      0.000003     -0.002965
     11.15879      5.38589      1.17391        -0.000193     -0.000011      0.000364
      9.18675      1.74362      8.06499         0.002017     -0.000918      0.001320
      9.33992     12.91128      1.16879        -0.001940      0.001569      0.000757
      7.36599      9.24557      8.07504        -0.002431     -0.001037      0.001416
     -0.32167     -1.49508      5.75439         0.000031      0.002044     -0.001469
     -2.27248     -5.17036     12.56259         0.001668      0.000201     -0.001442
     -2.09534      5.98088      5.70417         0.002548      0.001977     -0.001851
     -4.07827      2.33377     12.58067        -0.000002     -0.001455     -0.000628
      7.13241     -1.53935      5.71813         0.003914     -0.001990      0.001778
      5.05743     -5.18144     12.58382         0.001326     -0.000035     -0.001800
      5.22944      5.98272      5.71708        -0.002841     -0.002976      0.002329
      3.24524      2.34340     12.58589        -0.001253     -0.001264      0.001345
      3.78743      2.45135      1.03522         0.001660     -0.001636     -0.001198
      1.71139     -1.22662      8.04193         0.000348     -0.002190      0.000475
      1.96480      9.92894      1.07318        -0.002320     -0.000653     -0.000157
     -0.02149      6.30267      7.94883         0.002987      0.003530      0.000463
     11.10629      2.40651      1.07910         0.000475     -0.000947      0.000458
      9.16583     -1.23910      7.97839         0.006760     -0.002219      0.003535
      9.30681      9.92682      1.07627        -0.000548      0.000712      0.001406
      7.31743      6.26862      7.95620        -0.000166     -0.002109     -0.000137
     -0.23107      1.47354      5.80870         0.010426      0.003420     -0.004106
     -2.21773     -2.19317     12.67147        -0.000996     -0.000858      0.000500
     -2.05911      8.95633      5.81789         0.002981      0.001708     -0.002370
     -4.01695      5.31211     12.67247        -0.002739     -0.001864     -0.001547
      7.08806      1.44056      5.81674        -0.000457     -0.002325      0.000518
      5.09825     -2.20253     12.69135        -0.001676     -0.000058      0.000297
      5.29986      8.96241      5.81155         0.007044     -0.000283     -0.005162
      3.29019      5.32322     12.67544        -0.002682     -0.000105      0.000469
      3.62258     -0.15472      2.65496        -0.003218      0.000221     -0.003235
      1.63532     -3.85068      9.63497        -0.000581      0.001168     -0.000148
      1.82788      7.31651      2.73497        -0.000932     -0.000857      0.000077
     -0.14815      3.69854      9.61823         0.001990      0.000906     -0.000599
     10.95326     -0.20656      2.74380        -0.000903     -0.001844      0.000081
      8.97509     -3.85484      9.63108        -0.000127      0.001536      0.001797
      9.16338      7.31217      2.73890         0.001942      0.000286      0.002706
      7.18184      3.65698      9.62330         0.001275     -0.001922     -0.001209
     -0.09120      4.07158      4.13337         0.000144      0.001126     -0.000400
     -2.07294      0.42356     11.01455         0.001154      0.000003     -0.000111
     -2.06276     11.53497      4.10052         0.003216      0.005044      0.000201
     -3.87131      7.92583     11.02085        -0.002539      0.001248      0.000799
      7.22219      4.05721      4.14919        -0.001104     -0.001704      0.001650
      5.23720      0.41300     11.02361        -0.006161     -0.001956     -0.001301
      5.48071     11.56117      4.12157        -0.003211      0.002274      0.003803
      3.44994      7.93565     11.01094         0.002335     -0.001027      0.000083
     -1.82241     -1.98450      5.83899         0.000053      0.000847     -0.001646
     -3.79687     -5.61600     12.70987         0.001767      0.000014      0.000331
     -3.62167      5.54566      5.83327         0.001941      0.001802     -0.000737
     -5.60538      1.89384     12.71733        -0.000812     -0.002206     -0.001965
      5.61038     -2.03488      5.86971         0.003604      0.003602      0.003842
      3.53684     -5.64150     12.72579         0.002838     -0.001427     -0.001643
      3.69843      5.55239      5.84962         0.000156     -0.000320      0.000844
      1.71828      1.90671     12.73629        -0.000832     -0.000457      0.001696
      5.35941      5.84918      1.03740        -0.000654     -0.000354      0.001487
      3.38214      2.18028      7.91086         0.000200     -0.000249     -0.001675
      3.54729     13.34152      1.06306        -0.000758     -0.000922     -0.000662
      1.57313      9.71610      7.88576         0.001725      0.000137      0.001836
     12.68674      5.82796      1.03212         0.000301      0.001006     -0.001054
     10.70683      2.19852      7.90615         0.002717      0.001134      0.000044
     10.86588     13.36170      1.02548        -0.002408      0.002586     -0.002551
      8.89106      9.68987      7.93513         0.000673     -0.001214      0.000698
      3.93061      1.38856      2.25477        -0.000167     -0.000576      0.000230
      1.82163     -2.25374      9.27869        -0.007117      0.002599      0.002526
      2.09116      8.88395      2.31115        -0.001011     -0.001186     -0.001708
      0.10258      5.27319      9.20076        -0.001507      0.001466     -0.001500
     11.22008      1.35883      2.31686         0.001389     -0.000741     -0.000556
      9.27267     -2.29194      9.20885         0.003854     -0.000237      0.002373
      9.42404      8.88148      2.31585        -0.000371     -0.000800      0.000684
      7.45053      5.21906      9.18743         0.000443     -0.001115      0.002019
     -0.35309      2.50516      4.56322        -0.001193      0.002845      0.001433
     -2.33870     -1.14377     11.43811         0.001226      0.000393     -0.000062
     -2.22911     10.00704      4.55966         0.005527      0.005698     -0.000872
     -4.14330      6.36161     11.44446         0.000203      0.000162     -0.000667
      6.95761      2.49067      4.58467        -0.000510     -0.001276      0.000510
      4.97298     -1.15185     11.45753        -0.003202      0.000146      0.001110
      5.18694     10.00429      4.56594         0.000957     -0.003616      0.001219
      3.18018      6.37022     11.43766         0.000262      0.000590      0.000136
      5.05258      2.37978      0.09014         0.003850     -0.002081      0.002083
      2.97662     -1.42303      7.07849        -0.001219     -0.001484      0.003374
      3.22215      9.87543      0.10928        -0.002676      0.000145     -0.001132
      1.23935      6.22660      6.98883         0.000415      0.003768      0.001977
     12.36936      2.32149      0.12125         0.001703     -0.000348      0.000105
     10.40759     -1.33186      6.99821         0.003915      0.000614      0.004193
     10.57458      9.84673      0.12426         0.000691     -0.002240     -0.001689
      8.57145      6.20936      6.98690        -0.001401     -0.002335     -0.001367
     -1.48504      1.54592      6.77269        -0.002665      0.001711      0.003277
     -3.47380     -2.12318     13.63804         0.000354     -0.001037     -0.000068
     -3.31153      9.04019      6.77481        -0.001461      0.006204      0.001130
     -5.28238      5.38479     13.62953        -0.003774     -0.001310     -0.004074
      5.81066      1.46816      6.76275        -0.000845     -0.006594     -0.001995
      3.84150     -2.13581     13.65564        -0.001603     -0.001181      0.001520
      4.03045      9.05858      6.76092        -0.003365     -0.000230      0.002869
      2.02743      5.40589     13.63384        -0.000815      0.000026      0.000804
      4.83584     -1.09479      2.13067        -0.002935     -0.000157     -0.002510
      2.88563     -4.65548      8.95703        -0.000280      0.004116     -0.003229
      3.05871      6.45390      2.11178        -0.001899     -0.002240      0.000188
      1.08747      2.84494      8.97600         0.000493      0.003489     -0.001015
     12.18338     -1.07982      2.12588        -0.002011     -0.001114      0.001852
     10.19644     -4.74190      9.01759        -0.000043     -0.002731      0.001591
     10.39939      6.44642      2.11942         0.000019     -0.000643      0.000330
      8.41768      2.78204      9.02119         0.002443     -0.002490      0.001996
     -1.32150      4.94370      4.75038         0.000661      0.003397     -0.003215
     -3.30752      1.28486     11.63875         0.000933      0.000116     -0.000985
      0.50076     -2.55096      4.82946        -0.002895      0.006028      0.000278
     -5.10104      8.80792     11.62810         0.000023      0.000502     -0.001440
      5.98852      4.92391      4.77188         0.001265     -0.001613     -0.000211
      4.00839      1.28909     11.63883        -0.001541      0.000096     -0.001401
      4.27971     12.46013      4.75688        -0.001774     -0.001893      0.002189
      2.22810      8.81328     11.63361         0.004191      0.002174     -0.001316
      3.64506     -0.16571      4.26902        -0.006597     -0.004120     -0.003049
      1.75185     -3.92486     11.22186         0.001244     -0.002547      0.001298
      1.91721      7.27553      4.33520        -0.000424      0.000719     -0.000307
     -0.05458      3.63359     11.21485         0.002224      0.000598     -0.000259
     11.03317     -0.26021      4.34277        -0.002020      0.000496      0.000846
      9.04234     -3.89859     11.22825        -0.000117     -0.001085      0.002085
      9.24444      7.26652      4.33832        -0.001012     -0.001036     -0.000508
      7.24757      3.61981     11.22223        -0.002899     -0.001998     -0.000369
     -0.17006      4.10937      2.53509         0.001004     -0.000458     -0.001898
     -2.15318      0.47771      9.41658         0.001741      0.000582     -0.000892
     -1.96415     11.70054      2.54034         0.002203      0.005479      0.000105
     -3.94910      7.96595      9.42246        -0.000222     -0.000358     -0.000914
      7.13337      4.10558      2.55099        -0.001030     -0.001921      0.002399
      5.15259      0.44931      9.42283        -0.002097     -0.001400     -0.000223
      5.37592     11.61219      2.52699         0.000992     -0.000986      0.001268
      3.35933      7.98894      9.41200         0.002735     -0.000974     -0.000777
      3.67009      3.90305      1.75415         0.000166     -0.001867      0.000565
      1.67072      0.26885      8.65271        -0.000034      0.002506      0.001418
      1.84234     11.39776      1.77333        -0.002095     -0.000594      0.000790
     -0.15451      7.79622      8.58888        -0.001466      0.002459      0.002202
     11.00266      3.87939      1.76413         0.000638     -0.000414      0.000351
      9.05675      0.23324      8.65530         0.004424     -0.000264      0.000553
      9.21142     11.40251      1.76160         0.000284     -0.000744      0.001291
      7.20340      7.73656      8.65268        -0.000552     -0.002212     -0.000823
     -0.12627     -0.01257      5.14076        -0.002123      0.002601     -0.000379
     -2.11335     -3.66207     11.97408        -0.000198      0.000097     -0.001145
     -1.92448      7.49925      5.12786        -0.002036      0.004247     -0.002612
     -3.90748      3.84067     11.99452        -0.001314     -0.002168     -0.002634
      7.21521     -0.03247      5.12507         0.004257     -0.002625      0.002279
      5.20532     -3.67183     11.99586        -0.000168      0.000598     -0.000216
      5.39856      7.49008      5.13144         0.001562     -0.001037      0.001352
      3.40195      3.84995     11.99478        -0.003045     -0.001251     -0.001168
      1.31413      4.53937      4.72757         0.000636      0.001900      0.000789
     -0.66971      0.89191     11.61148         0.000045      0.000208     -0.001407
     -0.50007     11.96257      4.63430         0.000662      0.008497      0.008905
     -2.46463      8.37959     11.62138        -0.000515     -0.001215      0.000224
      8.62993      4.52363      4.73516        -0.000396     -0.002602      0.000194
      6.64584      0.87987     11.60863        -0.000512     -0.001078     -0.000177
      6.88916     12.01350      4.71557         0.001256      0.000380      0.000640
      4.86060      8.39481     11.59887         0.002679     -0.001561      0.000554
      2.21109     -0.62027      2.08913        -0.002807      0.004503     -0.009336
      0.24000     -4.33129      9.03437        -0.002214     -0.002139      0.001733
      0.41989      6.84846      2.14864        -0.001590     -0.000386     -0.000482
     -1.55257      3.22381      9.02961        -0.000172     -0.000604     -0.000478
      9.54668     -0.67369      2.15385        -0.001407     -0.000262      0.000131
      7.56630     -4.30367      9.02527         0.000076     -0.000800      0.000395
      7.75714      6.84447      2.15127        -0.001166     -0.001786     -0.000473
      5.78272      3.18837      9.01542         0.003865     -0.002452     -0.004265
      1.17547      1.77194      6.56761        -0.001156      0.000697     -0.001664
     -0.81824     -1.88337     13.44290        -0.001467     -0.000727      0.000269
     -0.65800      9.36314      6.53629         0.000877     -0.000527     -0.000262
     -2.62790      5.62774     13.45887        -0.002196     -0.002519      0.000135
      8.47540      1.75608      6.59776         0.002057     -0.000506      0.001243
      6.50002     -1.89534     13.45695        -0.001054      0.000855      0.001199
      6.69108      9.27251      6.58955        -0.001281      0.000233      0.000847
      4.68510      5.62947     13.45385        -0.004379     -0.001083      0.000674
      2.38698      2.12652      0.28143         0.002995      0.000408     -0.002660
      0.33611     -1.52643      7.23797        -0.001978      0.002895     -0.000621
      0.56460      9.61539      0.30809        -0.001874      0.000465     -0.002242
     -1.41508      5.96393      7.18159         0.001132      0.004518     -0.002698
      9.70926      2.10419      0.30503        -0.000024      0.000625     -0.000491
      7.77243     -1.54800      7.20324         0.006905     -0.003530      0.001634
      7.90994      9.62645      0.30264        -0.000651      0.000177     -0.001583
      5.91411      5.95856      7.19389        -0.000705     -0.004358      0.002496
      3.93183     -1.40870      5.54308         0.002063      0.006060      0.005930
 -----------------------------------------------------------------------------------
    total drift:                                0.011415     -0.010236      0.035693


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80801156 eV

  energy  without entropy=    -2095.80801156  energy(sigma->0) =    -2095.80801156

 d Force = 0.4993562E-04[ 0.153E-04, 0.845E-04]  d Energy = 0.5079612E-04-0.861E-06
 d Force =-0.4213923E-01[-0.422E-01,-0.420E-01]  d Ewald  =-0.4213923E-01-0.555E-08


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


    POTLOK:  cpu time      7.1902: real time      7.5004


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


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

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1854
 eigenvalue spectrum of G is  0.1854


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


    WAVPRE:  cpu time      0.1824: real time      0.1894
    FEWALD:  cpu time      0.2380: real time      0.2390

 real space projection operators:
  total allocation   :      20742.38 KBytes
  max/ min on nodes  :       1240.30        469.84

    ORTHCH:  cpu time      3.4391: real time      3.4555
    POTLOK:  cpu time      6.8656: real time      6.9902
    EDDIAG:  cpu time    316.5418: real time    318.0788
    CHARGE:  cpu time      0.1668: real time      0.1676
 writing wavefunctions
     LOOP+:  cpu time   4559.0769: real time   4588.7872


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




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


    POTLOK:  cpu time      4.4457: real time      4.4668
    SETDIJ:  cpu time      2.8788: real time      2.8923
    TRIAL :  cpu time    346.1377: real time    347.8816
    CORREC:  cpu time    335.1848: real time    336.8037
    CHARGE:  cpu time      0.1678: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time    688.8273: real time    692.2259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2621343E-02  (-0.2192704E-02)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0133363 magnetization       3.8416391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.71696858
  -exchange      EXHF   =      4801.95614756
  -V(xc)+E(xc)   XCENC  =      1967.21885928
  PAW double counting   =    319005.43020170  -318127.90647597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72248186
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80538955 eV

  energy without entropy =    -2095.80538955  energy(sigma->0) =    -2095.80538955
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1996: real time      0.2009
    SETDIJ:  cpu time      2.6737: real time      2.6850
    TRIAL :  cpu time    276.3245: real time    277.7119
    CORREC:  cpu time    296.2207: real time    297.6719
    CHARGE:  cpu time      0.1671: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time    575.5869: real time    578.4514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192810E-02  (-0.4097594E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134603 magnetization       3.8416327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.66733261
  -exchange      EXHF   =      4801.95289142
  -V(xc)+E(xc)   XCENC  =      1967.21736170
  PAW double counting   =    319001.07140856  -318123.54827672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.76896303
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80758236 eV

  energy without entropy =    -2095.80758236  energy(sigma->0) =    -2095.80758236
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1828: real time      0.1838
    SETDIJ:  cpu time      2.6710: real time      2.6816
    TRIAL :  cpu time    274.5185: real time    275.8730
    CORREC:  cpu time    275.4251: real time    276.8261
    CHARGE:  cpu time      0.1645: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time    552.9632: real time    555.7439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4097588E-03  (-0.7433547E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134878 magnetization       3.8416481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.69851182
  -exchange      EXHF   =      4801.95577891
  -V(xc)+E(xc)   XCENC  =      1967.21874297
  PAW double counting   =    319003.76403646  -318126.24013074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74323621
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80799212 eV

  energy without entropy =    -2095.80799212  energy(sigma->0) =    -2095.80799212
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1993: real time      0.2003
    SETDIJ:  cpu time      2.6733: real time      2.6843
    TRIAL :  cpu time    333.1847: real time    334.7318
    CORREC:  cpu time    330.0389: real time    331.6921
    CHARGE:  cpu time      0.1655: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time    666.2627: real time    669.4881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7433068E-04  (-0.1737033E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134564 magnetization       3.8416541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.69769177
  -exchange      EXHF   =      4801.95551430
  -V(xc)+E(xc)   XCENC  =      1967.21864777
  PAW double counting   =    319004.59432890  -318127.07090509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74328888
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80806645 eV

  energy without entropy =    -2095.80806645  energy(sigma->0) =    -2095.80806645
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2007: real time      0.2017
    SETDIJ:  cpu time      2.6741: real time      2.6845
    TRIAL :  cpu time    322.5686: real time    324.1153
    CORREC:  cpu time    301.8997: real time    303.3855
    CHARGE:  cpu time      0.1667: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time    627.5216: real time    630.5697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737275E-04  (-0.4840086E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134427 magnetization       3.8416502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.69559784
  -exchange      EXHF   =      4801.95527407
  -V(xc)+E(xc)   XCENC  =      1967.21852423
  PAW double counting   =    319003.97451971  -318126.45112587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74500646
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80808383 eV

  energy without entropy =    -2095.80808383  energy(sigma->0) =    -2095.80808383
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1836: real time      0.1845
    SETDIJ:  cpu time      2.6731: real time      2.6844
    TRIAL :  cpu time    278.3991: real time    279.6933
    CORREC:  cpu time    354.5110: real time    366.1295
    CHARGE:  cpu time      1.3107: real time      1.5621
    --------------------------------------------
      LOOP:  cpu time    637.0893: real time    650.2684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4841147E-05  (-0.1517962E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134524 magnetization       3.8416457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.69450786
  -exchange      EXHF   =      4801.95521604
  -V(xc)+E(xc)   XCENC  =      1967.21848143
  PAW double counting   =    319003.38106904  -318125.85757079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74610484
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80808867 eV

  energy without entropy =    -2095.80808867  energy(sigma->0) =    -2095.80808867
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6408: real time      0.6437
    SETDIJ:  cpu time      2.6678: real time      2.6782
    TRIAL :  cpu time    280.4096: real time    281.7664
    CORREC:  cpu time    282.7039: real time    284.0370
    CHARGE:  cpu time      0.1670: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time    566.6521: real time    569.3582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518343E-05  (-0.6025208E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134586 magnetization       3.8416444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.69562567
  -exchange      EXHF   =      4801.95533672
  -V(xc)+E(xc)   XCENC  =      1967.21853085
  PAW double counting   =    319003.31858004  -318125.79512677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74511366
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80809018 eV

  energy without entropy =    -2095.80809018  energy(sigma->0) =    -2095.80809018
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1997: real time      0.2009
    SETDIJ:  cpu time      2.6753: real time      2.6855
    TRIAL :  cpu time    285.1342: real time    286.5376
    CORREC:  cpu time    283.2298: real time    284.5404
    EDDIAG:  cpu time    279.4878: real time    280.7970
    CHARGE:  cpu time      0.1728: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    850.9009: real time    854.9421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6018226E-06  (-0.2710106E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134565 magnetization       3.8416436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84239078
  -Hartree energ DENC   =    -27090.69678198
  -exchange      EXHF   =      4801.95544261
  -V(xc)+E(xc)   XCENC  =      1967.21857896
  PAW double counting   =    319003.48802516  -318125.96460944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74408330
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80809079 eV

  energy without entropy =    -2095.80809079  energy(sigma->0) =    -2095.80809079
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9236


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2621       2  -5.0759       3  -5.3612       4  -5.0953       5  -5.1309
       6  -5.1147       7  -5.2074       8  -5.1462       9  -5.1570      10  -5.1598
      11  -5.3116      12  -5.0881      13  -5.1556      14  -5.2602      15  -5.1187
      16  -5.1329      17 -70.6339      18 -70.7549      19 -70.6932      20 -70.7539
      21 -70.7032      22 -70.7083      23 -70.6910      24 -70.7337      25 -70.6865
      26 -71.1074      27 -70.7598      28 -70.6995      29 -70.7419      30 -70.7497
      31 -70.8145      32 -81.9547      33 -82.0564      34 -82.0767      35 -82.1311
      36 -81.9644      37 -81.9639      38 -82.0108      39 -82.0024      40 -82.3107
      41 -81.9628      42 -82.0262      43 -81.9474      44 -82.1587      45 -81.9405
      46 -81.9859      47 -81.9332      48 -81.9593      49 -82.2703      50 -81.9812
      51 -81.9925      52 -81.9492      53 -81.9771      54 -81.9614      55 -81.9450
      56 -82.0235      57 -81.9416      58 -82.3293      59 -82.0043      60 -82.0498
      61 -81.9294      62 -82.0436      63 -81.9357      64 -81.9675      65 -81.6645
      66 -81.6538      67 -81.6212      68 -81.6208      69 -81.6490      70 -81.6149
      71 -81.5892      72 -81.6498      73 -81.5608      74 -82.9763      75 -81.6091
      76 -81.6326      77 -81.5983      78 -81.7044      79 -81.5994      80 -63.5656
      81 -63.3888      82 -63.4126      83 -63.3855      84 -64.0396      85 -63.3793
      86 -63.4310      87 -63.3535      88 -63.3865      89 -63.4461      90 -63.4533
      91 -63.5147      92 -63.4149      93 -63.3728      94 -63.5562      95 -63.4426
      96 -64.4193      97 -64.3846      98 -64.2652      99 -64.2252     100 -64.2221
     101 -64.2671     102 -64.2297     103 -64.2047     104 -64.2713     105 -64.1860
     106 -65.1188     107 -64.2329     108 -64.2670     109 -64.2082     110 -64.3393
     111 -64.2023     112 -63.3053     113 -64.1675     114 -63.3015     115 -63.3259
     116 -63.3059     117 -63.3550     118 -63.3041     119 -63.2950     120 -63.3257
     121 -63.3001     122 -63.5094     123 -63.4589     124 -63.4105     125 -63.2676
     126 -63.4172     127 -63.2913     128 -64.3792     129 -64.2207     130 -64.1299
     131 -64.1531     132 -64.1295     133 -64.1491     134 -64.1187     135 -64.0883
     136 -64.1517     137 -64.0710     138 -65.0142     139 -64.1100     140 -64.1354
     141 -64.0807     142 -64.2902     143 -64.0872     144 -64.0096     145 -63.0756
     146 -63.1540     147 -63.0577     148 -63.1087     149 -63.0756     150 -63.0932
     151 -63.0503     152 -63.1107     153 -63.0333     154 -64.3097     155 -63.0856
     156 -63.0810     157 -63.0881     158 -63.1499     159 -63.0937     160 -64.1396
     161 -64.3407     162 -64.1968     163 -64.1871     164 -64.1025     165 -64.1360
     166 -64.1469     167 -64.1291     168 -64.3150     169 -64.1026     170 -64.3138
     171 -64.1257     172 -64.2774     173 -64.1022     174 -64.1604     175 -64.0761
     176 -63.1190     177 -63.0209     178 -66.9592     179 -63.0738     180 -63.0773
     181 -63.0442     182 -63.1686     183 -63.0593     184 -63.4335     185 -63.1358
     186 -63.1201     187 -63.0473     188 -63.0747     189 -63.1406     190 -63.0568
     191 -63.0823     192 -64.2694     193 -64.1879     194 -64.4637     195 -64.2671
     196 -64.2394     197 -64.1689     198 -64.2877     199 -64.2015     200 -64.2137
     201 -64.5237     202 -64.2080     203 -64.2120     204 -64.1873     205 -64.3162
     206 -64.1825     207 -64.1941     208 -42.8636



 E-fermi :  -1.5062     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5061849038

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7556      1.00000
      2     -23.8547      1.00000
      3     -23.7340      1.00000
      4     -23.7227      1.00000
      5     -23.6975      1.00000
      6     -23.6181      1.00000
      7     -23.5655      1.00000
      8     -23.5338      1.00000
      9     -23.4843      1.00000
     10     -23.4755      1.00000
     11     -23.3459      1.00000
     12     -23.3326      1.00000
     13     -23.2879      1.00000
     14     -23.2378      1.00000
     15     -23.2111      1.00000
     16     -23.2042      1.00000
     17     -23.1879      1.00000
     18     -23.1581      1.00000
     19     -23.0660      1.00000
     20     -23.0303      1.00000
     21     -22.9928      1.00000
     22     -22.9826      1.00000
     23     -22.9622      1.00000
     24     -22.9409      1.00000
     25     -22.9345      1.00000
     26     -22.9157      1.00000
     27     -22.9061      1.00000
     28     -22.8775      1.00000
     29     -22.8590      1.00000
     30     -22.7050      1.00000
     31     -22.6006      1.00000
     32     -22.5843      1.00000
     33     -22.5494      1.00000
     34     -22.4670      1.00000
     35     -22.4548      1.00000
     36     -22.3771      1.00000
     37     -22.3619      1.00000
     38     -22.3277      1.00000
     39     -22.3034      1.00000
     40     -22.2849      1.00000
     41     -22.2739      1.00000
     42     -22.2674      1.00000
     43     -22.2597      1.00000
     44     -22.2225      1.00000
     45     -22.1941      1.00000
     46     -22.1277      1.00000
     47     -22.1144      1.00000
     48     -21.9632      1.00000
     49     -21.9035      1.00000
     50     -21.8804      1.00000
     51     -21.8633      1.00000
     52     -21.8534      1.00000
     53     -21.8527      1.00000
     54     -21.8457      1.00000
     55     -21.7980      1.00000
     56     -21.7968      1.00000
     57     -21.7754      1.00000
     58     -21.7677      1.00000
     59     -21.7625      1.00000
     60     -21.7539      1.00000
     61     -21.7501      1.00000
     62     -21.7481      1.00000
     63     -21.7429      1.00000
     64     -21.7345      1.00000
     65     -21.7271      1.00000
     66     -21.7199      1.00000
     67     -21.7141      1.00000
     68     -21.7063      1.00000
     69     -21.6721      1.00000
     70     -21.6189      1.00000
     71     -21.4929      1.00000
     72     -21.4848      1.00000
     73     -21.4624      1.00000
     74     -21.4165      1.00000
     75     -21.4058      1.00000
     76     -21.3827      1.00000
     77     -21.3652      1.00000
     78     -21.3489      1.00000
     79     -21.3311      1.00000
     80     -21.3202      1.00000
     81     -21.3028      1.00000
     82     -21.2950      1.00000
     83     -21.2770      1.00000
     84     -21.2621      1.00000
     85     -21.2012      1.00000
     86     -21.1659      1.00000
     87     -21.1024      1.00000
     88     -21.0847      1.00000
     89     -21.0802      1.00000
     90     -21.0742      1.00000
     91     -21.0577      1.00000
     92     -21.0473      1.00000
     93     -21.0357      1.00000
     94     -21.0036      1.00000
     95     -20.9996      1.00000
     96     -20.9882      1.00000
     97     -20.9815      1.00000
     98     -20.9618      1.00000
     99     -20.9600      1.00000
    100     -20.9412      1.00000
    101     -20.9341      1.00000
    102     -20.9272      1.00000
    103     -20.9176      1.00000
    104     -20.9083      1.00000
    105     -20.9029      1.00000
    106     -20.8958      1.00000
    107     -20.8862      1.00000
    108     -20.8733      1.00000
    109     -20.8703      1.00000
    110     -20.8670      1.00000
    111     -20.8607      1.00000
    112     -20.8561      1.00000
    113     -20.8249      1.00000
    114     -20.8161      1.00000
    115     -20.7325      1.00000
    116     -20.7173      1.00000
    117     -20.7114      1.00000
    118     -20.6916      1.00000
    119     -20.6672      1.00000
    120     -20.6586      1.00000
    121     -20.6345      1.00000
    122     -20.5479      1.00000
    123     -20.5426      1.00000
    124     -20.5283      1.00000
    125     -20.5097      1.00000
    126     -20.4960      1.00000
    127     -20.4832      1.00000
    128     -20.4566      1.00000
    129     -13.6556      1.00000
    130     -13.6058      1.00000
    131     -13.5945      1.00000
    132     -13.5889      1.00000
    133     -13.5626      1.00000
    134     -13.5420      1.00000
    135     -13.5351      1.00000
    136     -13.5220      1.00000
    137     -13.5109      1.00000
    138     -13.5103      1.00000
    139     -13.5081      1.00000
    140     -13.4783      1.00000
    141     -13.4684      1.00000
    142     -13.4649      1.00000
    143     -13.4408      1.00000
    144     -13.4398      1.00000
    145     -13.4358      1.00000
    146     -13.4298      1.00000
    147     -13.4136      1.00000
    148     -13.4125      1.00000
    149     -13.4111      1.00000
    150     -13.4103      1.00000
    151     -13.4087      1.00000
    152     -13.4067      1.00000
    153     -13.4000      1.00000
    154     -13.3958      1.00000
    155     -13.3942      1.00000
    156     -13.3822      1.00000
    157     -13.3819      1.00000
    158     -13.3766      1.00000
    159     -13.3756      1.00000
    160     -13.3704      1.00000
    161     -13.3680      1.00000
    162     -13.3651      1.00000
    163     -13.3635      1.00000
    164     -13.3555      1.00000
    165     -13.3549      1.00000
    166     -13.3540      1.00000
    167     -13.3459      1.00000
    168     -13.3416      1.00000
    169     -13.3367      1.00000
    170     -13.3357      1.00000
    171     -13.3350      1.00000
    172     -13.3233      1.00000
    173     -13.3172      1.00000
    174     -13.3011      1.00000
    175     -13.2927      1.00000
    176     -13.2837      1.00000
    177     -11.7515      1.00000
    178     -11.4756      1.00000
    179     -11.4039      1.00000
    180     -11.2898      1.00000
    181     -11.1299      1.00000
    182     -11.0519      1.00000
    183     -10.8973      1.00000
    184     -10.8794      1.00000
    185     -10.7972      1.00000
    186     -10.7481      1.00000
    187     -10.7320      1.00000
    188     -10.6745      1.00000
    189     -10.6177      1.00000
    190     -10.5967      1.00000
    191     -10.5678      1.00000
    192     -10.4720      1.00000
    193     -10.3262      1.00000
    194     -10.1876      1.00000
    195     -10.1447      1.00000
    196     -10.0970      1.00000
    197     -10.0813      1.00000
    198     -10.0101      1.00000
    199     -10.0030      1.00000
    200      -9.9525      1.00000
    201      -9.8755      1.00000
    202      -9.8468      1.00000
    203      -9.8270      1.00000
    204      -9.7601      1.00000
    205      -9.7029      1.00000
    206      -9.6158      1.00000
    207      -9.5158      1.00000
    208      -9.3500      1.00000
    209      -9.2953      1.00000
    210      -9.2167      1.00000
    211      -9.0609      1.00000
    212      -8.9764      1.00000
    213      -8.9110      1.00000
    214      -8.8718      1.00000
    215      -8.8388      1.00000
    216      -8.8249      1.00000
    217      -8.8135      1.00000
    218      -8.7800      1.00000
    219      -8.7552      1.00000
    220      -8.7537      1.00000
    221      -8.6402      1.00000
    222      -8.5634      1.00000
    223      -8.5184      1.00000
    224      -8.4094      1.00000
    225      -8.3656      1.00000
    226      -8.2505      1.00000
    227      -8.2269      1.00000
    228      -8.1773      1.00000
    229      -8.1352      1.00000
    230      -8.0738      1.00000
    231      -8.0164      1.00000
    232      -7.9761      1.00000
    233      -7.9622      1.00000
    234      -7.9255      1.00000
    235      -7.9078      1.00000
    236      -7.8982      1.00000
    237      -7.8900      1.00000
    238      -7.8640      1.00000
    239      -7.8491      1.00000
    240      -7.8190      1.00000
    241      -7.8112      1.00000
    242      -7.8084      1.00000
    243      -7.7838      1.00000
    244      -7.7510      1.00000
    245      -7.7301      1.00000
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    680      10.7674      0.00000
 Fermi energy:        -1.5061849038

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0753      1.00000
      2     -23.7399      1.00000
      3     -23.7114      1.00000
      4     -23.6903      1.00000
      5     -23.6182      1.00000
      6     -23.5904      1.00000
      7     -23.5588      1.00000
      8     -23.5327      1.00000
      9     -23.4781      1.00000
     10     -23.3275      1.00000
     11     -23.3124      1.00000
     12     -23.2805      1.00000
     13     -23.2350      1.00000
     14     -23.2091      1.00000
     15     -23.2032      1.00000
     16     -23.1807      1.00000
     17     -23.1578      1.00000
     18     -23.0845      1.00000
     19     -23.0196      1.00000
     20     -22.9856      1.00000
     21     -22.9741      1.00000
     22     -22.9541      1.00000
     23     -22.9400      1.00000
     24     -22.9303      1.00000
     25     -22.9156      1.00000
     26     -22.9058      1.00000
     27     -22.8774      1.00000
     28     -22.8590      1.00000
     29     -22.7586      1.00000
     30     -22.5877      1.00000
     31     -22.5599      1.00000
     32     -22.5406      1.00000
     33     -22.4667      1.00000
     34     -22.4561      1.00000
     35     -22.3776      1.00000
     36     -22.3593      1.00000
     37     -22.3190      1.00000
     38     -22.3014      1.00000
     39     -22.2798      1.00000
     40     -22.2716      1.00000
     41     -22.2587      1.00000
     42     -22.2489      1.00000
     43     -22.2221      1.00000
     44     -22.1924      1.00000
     45     -22.1190      1.00000
     46     -22.1012      1.00000
     47     -21.9585      1.00000
     48     -21.9004      1.00000
     49     -21.8782      1.00000
     50     -21.8595      1.00000
     51     -21.8512      1.00000
     52     -21.8449      1.00000
     53     -21.7977      1.00000
     54     -21.7967      1.00000
     55     -21.7754      1.00000
     56     -21.7676      1.00000
     57     -21.7626      1.00000
     58     -21.7539      1.00000
     59     -21.7502      1.00000
     60     -21.7489      1.00000
     61     -21.7428      1.00000
     62     -21.7345      1.00000
     63     -21.7275      1.00000
     64     -21.7198      1.00000
     65     -21.7141      1.00000
     66     -21.6739      1.00000
     67     -21.6675      1.00000
     68     -21.5129      1.00000
     69     -21.4994      1.00000
     70     -21.4726      1.00000
     71     -21.4302      1.00000
     72     -21.4155      1.00000
     73     -21.4023      1.00000
     74     -21.3735      1.00000
     75     -21.3580      1.00000
     76     -21.3375      1.00000
     77     -21.3222      1.00000
     78     -21.3064      1.00000
     79     -21.3020      1.00000
     80     -21.2964      1.00000
     81     -21.2770      1.00000
     82     -21.2695      1.00000
     83     -21.2577      1.00000
     84     -21.2378      1.00000
     85     -21.1683      1.00000
     86     -21.1440      1.00000
     87     -21.0883      1.00000
     88     -21.0798      1.00000
     89     -21.0739      1.00000
     90     -21.0651      1.00000
     91     -21.0551      1.00000
     92     -21.0356      1.00000
     93     -21.0028      1.00000
     94     -20.9988      1.00000
     95     -20.9874      1.00000
     96     -20.9816      1.00000
     97     -20.9623      1.00000
     98     -20.9580      1.00000
     99     -20.9551      1.00000
    100     -20.9372      1.00000
    101     -20.9291      1.00000
    102     -20.9211      1.00000
    103     -20.9163      1.00000
    104     -20.9081      1.00000
    105     -20.9002      1.00000
    106     -20.8940      1.00000
    107     -20.8861      1.00000
    108     -20.8733      1.00000
    109     -20.8701      1.00000
    110     -20.8662      1.00000
    111     -20.8605      1.00000
    112     -20.8557      1.00000
    113     -20.8248      1.00000
    114     -20.8161      1.00000
    115     -20.7321      1.00000
    116     -20.7171      1.00000
    117     -20.7114      1.00000
    118     -20.6916      1.00000
    119     -20.6670      1.00000
    120     -20.6585      1.00000
    121     -20.6345      1.00000
    122     -20.5479      1.00000
    123     -20.5425      1.00000
    124     -20.5282      1.00000
    125     -20.5097      1.00000
    126     -20.4960      1.00000
    127     -20.4831      1.00000
    128     -20.4566      1.00000
    129     -13.6555      1.00000
    130     -13.6055      1.00000
    131     -13.5945      1.00000
    132     -13.5881      1.00000
    133     -13.5626      1.00000
    134     -13.5417      1.00000
    135     -13.5342      1.00000
    136     -13.5219      1.00000
    137     -13.5109      1.00000
    138     -13.5099      1.00000
    139     -13.5080      1.00000
    140     -13.4769      1.00000
    141     -13.4684      1.00000
    142     -13.4649      1.00000
    143     -13.4408      1.00000
    144     -13.4398      1.00000
    145     -13.4358      1.00000
    146     -13.4298      1.00000
    147     -13.4136      1.00000
    148     -13.4125      1.00000
    149     -13.4111      1.00000
    150     -13.4103      1.00000
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--------------------------------------------------------------------------------------------------------


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.812  -0.079   0.138  -0.041   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.574   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.047  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.812  -0.079   0.138   0.833   0.083  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.574   0.013   0.083   0.608  -0.008   0.061   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.041  -0.055   0.047   0.046   0.061  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.031   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   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        0.667   1.026   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.666   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.266
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.244
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.294
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    516.5689: real time    518.6050
    FORNL :  cpu time      0.8176: real time      0.8207
    STRESS:  cpu time      2.4755: real time      2.4861
    FORCOR:  cpu time      0.2118: real time      0.2132
    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  -14527.78651-13349.17685-14538.54085   290.08906  -263.74554   851.36055
  Hartree  8697.92500  9742.80219  8649.96918   181.13498  -190.39782   692.44492
  E(xc)   -3261.23711 -3257.20216 -3260.40866    -0.92110     0.10555     0.38145
  Local  -10015.65509-12219.92656 -9920.86301  -465.51584   454.29432 -1543.42980
  n-local  -530.21859  -580.35295  -543.84884    13.05042    -2.18261    -4.58505
  augment   652.06349   658.07132   652.02816    -4.10742     0.30644    -0.36942
  Kinetic 19625.35551 19639.22850 19610.71472   -11.36521    12.40315     2.63016
  Fock    -3085.38462 -3082.40274 -3085.08907    -0.09133    -1.03444     0.53194
  -------------------------------------------------------------------------------------
  Total     -47.71754   -51.73887   -38.81798     2.27357     9.74905    -1.03525
  in kB     -25.22544   -27.35127   -20.52077     1.20190     5.15375    -0.54728
  external pressure =      -24.37 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
 -----------------------------------------------------------------------------------------------
   0.486E+01 -.411E+01 0.235E+02   -.528E+01 0.448E+01 -.231E+02   0.311E+00 -.274E+00 -.320E+00
   0.205E+01 -.102E+02 0.250E+02   -.238E+01 0.985E+01 -.244E+02   0.242E+00 0.227E+00 -.415E+00
   0.280E+02 -.107E+02 0.320E+02   -.274E+02 0.942E+01 -.314E+02   -.454E+00 0.953E+00 -.439E+00
   0.529E+01 -.798E+01 0.287E+02   -.552E+01 0.764E+01 -.283E+02   0.167E+00 0.254E+00 -.354E+00
   0.386E+01 -.578E+01 0.276E+02   -.415E+01 0.555E+01 -.271E+02   0.214E+00 0.171E+00 -.389E+00
   0.708E+01 -.733E+01 0.236E+02   -.732E+01 0.704E+01 -.231E+02   0.182E+00 0.217E+00 -.350E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.384E+00 -.485E+00
   0.268E+01 -.773E+00 0.186E+02   -.307E+01 0.575E+00 -.183E+02   0.284E+00 0.143E+00 -.200E+00
   -.527E+01 0.145E+02 -.292E+02   0.536E+01 -.139E+02 0.286E+02   -.642E-01 -.468E+00 0.469E+00
   -.674E+01 0.449E+01 -.202E+02   0.694E+01 -.424E+01 0.199E+02   -.139E+00 -.190E+00 0.204E+00
   -.894E+00 -.148E+02 -.382E+02   0.132E+01 0.142E+02 0.371E+02   -.314E+00 0.462E+00 0.777E+00
   -.433E+01 0.546E+01 -.252E+02   0.465E+01 -.520E+01 0.248E+02   -.239E+00 -.196E+00 0.336E+00
   -.292E+01 0.926E+01 -.269E+02   0.336E+01 -.883E+01 0.263E+02   -.324E+00 -.316E+00 0.449E+00
   -.567E+01 0.120E+01 -.325E+02   0.616E+01 -.126E+01 0.325E+02   -.368E+00 0.455E-01 0.162E-01
   -.315E+01 0.551E+01 -.276E+02   0.351E+01 -.528E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.470E+01 0.475E+01 -.277E+02   0.497E+01 -.445E+01 0.273E+02   -.199E+00 -.225E+00 0.322E+00
   -.139E+02 -.147E+01 -.483E+01   0.131E+02 0.128E+01 0.410E+01   0.932E+00 0.216E+00 0.758E+00
   -.107E+02 -.712E+01 -.695E+01   0.992E+01 0.644E+01 0.622E+01   0.798E+00 0.743E+00 0.767E+00
   -.119E+02 -.795E+01 -.531E+01   0.111E+02 0.719E+01 0.447E+01   0.753E+00 0.828E+00 0.870E+00
   -.116E+02 -.883E+01 -.389E+01   0.111E+02 0.822E+01 0.322E+01   0.487E+00 0.669E+00 0.696E+00
   -.116E+02 -.568E+01 -.738E+01   0.108E+02 0.510E+01 0.652E+01   0.789E+00 0.638E+00 0.900E+00
   -.128E+02 -.530E+01 -.535E+01   0.120E+02 0.469E+01 0.461E+01   0.818E+00 0.660E+00 0.765E+00
   -.113E+02 -.820E+01 -.617E+01   0.105E+02 0.757E+01 0.537E+01   0.787E+00 0.686E+00 0.832E+00
   0.121E+02 0.768E+01 0.592E+01   -.113E+02 -.706E+01 -.517E+01   -.791E+00 -.671E+00 -.787E+00
   0.129E+02 0.479E+01 0.528E+01   -.121E+02 -.423E+01 -.449E+01   -.795E+00 -.614E+00 -.819E+00
   0.160E+02 0.947E+01 0.623E+01   -.155E+02 -.773E+01 -.685E+01   -.528E+00 -.186E+01 0.658E+00
   0.119E+02 0.841E+01 0.635E+01   -.112E+02 -.782E+01 -.530E+01   -.745E+00 -.650E+00 -.110E+01
   0.111E+02 0.696E+01 0.401E+01   -.102E+02 -.622E+01 -.336E+01   -.894E+00 -.805E+00 -.660E+00
   0.998E+01 0.158E+01 0.201E+01   -.930E+01 -.977E+00 -.112E+01   -.719E+00 -.662E+00 -.933E+00
   0.124E+02 0.695E+01 0.716E+01   -.115E+02 -.618E+01 -.649E+01   -.973E+00 -.831E+00 -.693E+00
   0.130E+02 0.981E+01 0.259E+01   -.121E+02 -.933E+01 -.169E+01   -.965E+00 -.531E+00 -.936E+00
   -.188E+02 -.147E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.209E+01 -.164E+00 0.394E+00
   -.167E+02 -.170E+02 -.217E+02   0.190E+02 0.178E+02 0.209E+02   -.224E+01 -.728E+00 0.757E+00
   -.219E+02 -.128E+02 -.132E+02   0.243E+02 0.126E+02 0.124E+02   -.240E+01 0.131E+00 0.812E+00
   -.179E+02 -.599E+01 -.187E+02   0.203E+02 0.605E+01 0.187E+02   -.238E+01 -.604E-01 0.881E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.205E+00 0.634E+00
   -.192E+02 -.139E+02 -.167E+02   0.215E+02 0.143E+02 0.163E+02   -.218E+01 -.456E+00 0.323E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.114E+02 0.161E+02   -.169E+01 -.282E+00 0.573E+00
   -.187E+02 -.968E+01 -.199E+02   0.208E+02 0.991E+01 0.195E+02   -.215E+01 -.231E+00 0.391E+00
   0.251E+02 0.130E+02 0.209E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.765E+00 -.124E+01
   0.198E+02 0.138E+02 0.188E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.250E+00 -.638E+00
   0.196E+02 0.118E+02 0.186E+02   -.218E+02 -.126E+02 -.177E+02   0.214E+01 0.775E+00 -.821E+00
   0.197E+02 0.105E+02 0.176E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.408E+00 -.400E+00
   0.167E+01 0.986E+01 0.196E+02   -.293E+01 -.102E+02 -.188E+02   0.125E+01 0.364E+00 -.814E+00
   0.184E+02 0.128E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.441E+00 -.489E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.200E+01 0.274E+00 -.605E+00
   0.175E+02 0.111E+02 0.177E+02   -.197E+02 -.114E+02 -.172E+02   0.216E+01 0.235E+00 -.478E+00
   -.684E+01 0.761E+01 -.213E+02   0.941E+01 -.742E+01 0.187E+02   -.253E+01 -.180E+00 0.257E+01
   0.279E+01 0.209E+01 -.367E+02   -.117E+01 -.241E+01 0.354E+02   -.161E+01 0.319E+00 0.130E+01
   -.804E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.228E+01 -.884E-01 0.265E+01
   -.856E+01 0.814E+01 -.288E+02   0.108E+02 -.825E+01 0.259E+02   -.223E+01 0.104E+00 0.283E+01
   -.769E+01 0.960E+01 -.259E+02   0.994E+01 -.943E+01 0.233E+02   -.222E+01 -.179E+00 0.256E+01
   -.123E+02 0.567E+01 -.288E+02   0.144E+02 -.557E+01 0.260E+02   -.209E+01 -.917E-01 0.276E+01
   -.873E+01 0.838E+01 -.249E+02   0.111E+02 -.830E+01 0.223E+02   -.234E+01 -.791E-01 0.261E+01
   -.867E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.230E+01 -.121E+00 0.249E+01
   0.117E+02 -.125E+02 0.276E+02   -.142E+02 0.127E+02 -.248E+02   0.244E+01 -.198E+00 -.278E+01
   0.833E+01 -.990E+01 0.235E+02   -.107E+02 0.984E+01 -.210E+02   0.234E+01 0.675E-01 -.244E+01
   0.757E+01 -.593E+01 0.287E+02   -.102E+02 0.440E+01 -.246E+02   0.255E+01 0.152E+01 -.396E+01
   0.753E+01 -.862E+01 0.265E+02   -.980E+01 0.843E+01 -.244E+02   0.225E+01 0.193E+00 -.209E+01
   0.236E+01 -.171E+02 0.247E+02   -.455E+01 0.171E+02 -.222E+02   0.217E+01 0.843E-01 -.255E+01
   0.717E+01 -.105E+02 0.223E+02   -.955E+01 0.103E+02 -.197E+02   0.234E+01 0.183E+00 -.260E+01
   0.510E+01 -.627E+01 0.246E+02   -.731E+01 0.593E+01 -.221E+02   0.217E+01 0.335E+00 -.248E+01
   0.748E+01 -.946E+01 0.253E+02   -.977E+01 0.922E+01 -.227E+02   0.225E+01 0.236E+00 -.251E+01
   0.165E+01 -.204E+02 0.554E+01   -.487E+01 0.193E+02 -.491E+01   0.317E+01 0.106E+01 -.637E+00
   -.192E-01 -.883E+01 -.130E+02   -.339E+01 0.689E+01 0.156E+02   0.336E+01 0.191E+01 -.257E+01
   0.317E+01 -.153E+02 -.113E+02   -.623E+01 0.134E+02 0.131E+02   0.301E+01 0.187E+01 -.172E+01
   0.885E+00 -.178E+02 -.132E+02   -.430E+01 0.157E+02 0.153E+02   0.336E+01 0.206E+01 -.204E+01
   -.495E+00 -.180E+02 -.114E+02   -.277E+01 0.160E+02 0.133E+02   0.322E+01 0.195E+01 -.184E+01
   0.181E+01 -.154E+02 -.133E+02   -.486E+01 0.135E+02 0.155E+02   0.301E+01 0.184E+01 -.216E+01
   -.280E+00 -.156E+02 -.109E+02   -.309E+01 0.137E+02 0.129E+02   0.332E+01 0.192E+01 -.192E+01
   0.143E+01 -.166E+02 -.134E+02   -.456E+01 0.147E+02 0.154E+02   0.309E+01 0.185E+01 -.192E+01
   0.111E+01 0.155E+02 0.117E+02   0.210E+01 -.136E+02 -.137E+02   -.316E+01 -.186E+01 0.195E+01
   -.169E+01 0.141E+02 0.118E+02   0.490E+01 -.121E+02 -.137E+02   -.315E+01 -.197E+01 0.189E+01
   0.142E+02 0.263E+02 0.185E+02   -.156E+02 -.258E+02 -.223E+02   0.133E+01 -.492E+00 0.374E+01
   -.188E+01 0.170E+02 0.114E+02   0.514E+01 -.153E+02 -.134E+02   -.319E+01 -.175E+01 0.196E+01
   -.354E+01 0.157E+02 0.124E+02   0.685E+01 -.136E+02 -.144E+02   -.326E+01 -.207E+01 0.199E+01
   -.138E+01 0.136E+02 0.961E+01   0.465E+01 -.117E+02 -.115E+02   -.320E+01 -.190E+01 0.182E+01
   -.489E+01 0.187E+02 0.178E+02   0.814E+01 -.166E+02 -.198E+02   -.319E+01 -.208E+01 0.189E+01
   -.267E+00 0.187E+02 0.120E+02   0.340E+01 -.167E+02 -.138E+02   -.309E+01 -.197E+01 0.176E+01
   0.631E+02 0.693E+02 -.138E+02   -.767E+02 -.838E+02 0.196E+02   0.110E+02 0.118E+02 -.472E+01
   0.638E+02 0.677E+02 -.214E+02   -.764E+02 -.804E+02 0.280E+02   0.102E+02 0.104E+02 -.536E+01
   0.641E+02 0.656E+02 -.197E+02   -.770E+02 -.784E+02 0.261E+02   0.105E+02 0.104E+02 -.523E+01
   0.653E+02 0.611E+02 -.193E+02   -.780E+02 -.738E+02 0.257E+02   0.103E+02 0.103E+02 -.520E+01
   -.158E+02 0.111E+03 -.346E+02   0.354E+01 -.127E+03 0.410E+02   0.101E+02 0.131E+02 -.516E+01
   0.635E+02 0.699E+02 -.193E+02   -.759E+02 -.830E+02 0.261E+02   0.100E+02 0.107E+02 -.548E+01
   0.646E+02 0.606E+02 -.246E+02   -.773E+02 -.730E+02 0.313E+02   0.103E+02 0.101E+02 -.541E+01
   0.640E+02 0.628E+02 -.207E+02   -.768E+02 -.754E+02 0.276E+02   0.103E+02 0.103E+02 -.564E+01
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 -----------------------------------------------------------------------------------------------
   -.113E+01 -.323E+01 0.440E+01   -.348E-12 -.959E-13 -.941E-12   0.158E+01 0.208E+01 -.378E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60813      2.76255      4.92461        -0.000861      0.005948     -0.006063
      1.61526     -1.00531     11.89879        -0.000525     -0.000269      0.002040
      2.01325     10.04296      4.98105        -0.002761      0.003352     -0.000308
     -0.17292      6.50464     11.86915        -0.000937     -0.000494     -0.000019
     10.92134      2.64574      4.97660         0.001325     -0.000664      0.000624
      8.94923     -1.00333     11.84959        -0.000274     -0.000233      0.000491
      9.00685     10.07460      5.01880         0.001923      0.001284     -0.000203
      7.11744      6.52776     11.80007        -0.000071     -0.001662      0.000306
     -0.09985      1.27843      1.86844         0.001272      0.000111     -0.000691
     -2.08375     -2.46227      8.83772         0.001491     -0.001090      0.000368
     -1.86347      8.61691      1.82949        -0.000629      0.002256      0.000947
     -3.85050      5.08413      8.78743         0.001360      0.000867     -0.000304
      7.30568      1.25221      1.88775         0.000939     -0.000134     -0.001485
      5.33019     -2.48253      8.89350        -0.000068     -0.004855      0.003363
      5.47631      8.72771      1.87652        -0.000011     -0.000322      0.000262
      3.47551      5.08531      8.79601        -0.000231      0.000478     -0.000013
      1.87444     -5.24918     12.33890         0.002047     -0.002752      0.000252
      2.03258      5.94793      5.46556        -0.000376     -0.000473      0.000612
      0.05388      2.30143     12.34073        -0.000341     -0.000350      0.000434
     11.16653     -1.59441      5.45666         0.001057      0.001399      0.001300
      9.18050     -5.23530     12.34157         0.001503     -0.002046      0.000570
      9.35938      5.93225      5.45962         0.000843     -0.000517      0.001105
      7.37634      2.28504     12.33968        -0.000477     -0.002224     -0.002553
     -0.29447      5.43625      1.40859        -0.000671      0.000047     -0.001007
     -2.27741      1.81395      8.30110         0.003678     -0.001106     -0.005412
     -2.11721     13.01727      1.35974        -0.001629      0.001613     -0.002691
     -4.09426      9.29946      8.31256        -0.000409     -0.001099      0.001854
      7.02214      5.43833      1.42554        -0.001278     -0.003194      0.002367
      5.04543      1.78335      8.30148         0.000245     -0.001934     -0.001599
      5.22377     12.95613      1.41653        -0.000517     -0.001314      0.001411
      3.23970      9.32116      8.29435         0.001162     -0.001238      0.001262
      3.83197      5.40946      1.16493         0.000841     -0.002785     -0.000336
      1.84839      1.77439      8.05035         0.006834     -0.001033     -0.003582
      2.02268     12.89977      1.17797        -0.004155     -0.002262     -0.000395
      0.03749      9.30526      8.02193        -0.008949      0.008107      0.008854
     11.15879      5.38588      1.17393         0.000524     -0.000016     -0.000112
      9.18688      1.74357      8.06507         0.002832     -0.000085     -0.001049
      9.33981     12.91136      1.16879        -0.001413     -0.001657      0.000925
      7.36594      9.24549      8.07507         0.000405     -0.001077      0.002197
     -0.32168     -1.49499      5.75433        -0.002660      0.005665      0.001595
     -2.27241     -5.17034     12.56252         0.000187      0.000076      0.002164
     -2.09521      5.98095      5.70410        -0.006050      0.009142     -0.005032
     -4.07825      2.33370     12.58063        -0.003904     -0.001585     -0.003220
      7.13260     -1.53946      5.71820         0.002253      0.002871      0.008567
      5.05750     -5.18144     12.58374        -0.000081      0.000057      0.000537
      5.22940      5.98259      5.71715         0.005930      0.000054     -0.000313
      3.24519      2.34334     12.58598        -0.002265      0.000113     -0.003580
      3.78748      2.45126      1.03516         0.006686      0.002933      0.001794
      1.71139     -1.22663      8.04195        -0.006334      0.001449      0.003646
      1.96467      9.92893      1.07314        -0.001368     -0.000460      0.000336
     -0.02143      6.30283      7.94882         0.000438      0.004763      0.003198
     11.10632      2.40649      1.07910         0.000309     -0.002362      0.001027
      9.16618     -1.23922      7.97856        -0.000040      0.002842      0.002129
      9.30681      9.92676      1.07627        -0.000175      0.003504      0.000418
      7.31742      6.26851      7.95621         0.001566      0.000483     -0.000388
     -0.23085      1.47369      5.80860        -0.021372     -0.000762      0.007017
     -2.21781     -2.19322     12.67151         0.004621      0.002572     -0.004911
     -2.05909      8.95641      5.81784         0.001670      0.006072     -0.001079
     -4.01709      5.31201     12.67240         0.006252      0.001112     -0.001772
      7.08803      1.44045      5.81676         0.006923      0.004565      0.003361
      5.09818     -2.20253     12.69137        -0.001599     -0.000168      0.002515
      5.30003      8.96237      5.81146        -0.009535     -0.002525      0.010703
      3.29005      5.32323     12.67549        -0.000519     -0.003684     -0.004842
      3.62243     -0.15471      2.65480        -0.002228     -0.002961     -0.000481
      1.63526     -3.85063      9.63503        -0.001487     -0.001917     -0.003066
      1.82783      7.31646      2.73497        -0.000742     -0.000304     -0.000816
     -0.14808      3.69857      9.61818        -0.001985      0.002133      0.001244
     10.95323     -0.20663      2.74380        -0.003274     -0.000580      0.002472
      8.97508     -3.85474      9.63117         0.004328     -0.011458     -0.001285
      9.16342      7.31216      2.73895        -0.001452     -0.002002      0.000586
      7.18190      3.65688      9.62325         0.001825     -0.001585      0.000737
     -0.09120      4.07164      4.13337         0.001190      0.002413     -0.004190
     -2.07289      0.42356     11.01451         0.000465     -0.000504      0.000089
     -2.06267     11.53529      4.10054         0.003156      0.006064      0.001747
     -3.87147      7.92589     11.02090         0.011743     -0.003713     -0.004221
      7.22214      4.05714      4.14925         0.001441     -0.002812      0.001366
      5.23698      0.41294     11.02355         0.009421      0.005337      0.001061
      5.48055     11.56131      4.12178         0.008522     -0.011378     -0.009644
      3.45006      7.93560     11.01095        -0.003731      0.000374     -0.002774
     -1.82240     -1.98445      5.83891        -0.000947      0.000593     -0.001853
     -3.79679     -5.61601     12.70988         0.002281      0.000027      0.000265
     -3.62159      5.54574      5.83324         0.002975      0.002188     -0.001023
     -5.60542      1.89374     12.71724         0.001262     -0.001917     -0.001534
      5.61054     -2.03472      5.86990         0.000057      0.001593      0.003916
      3.53697     -5.64157     12.72572         0.001093     -0.001776     -0.001790
      3.69839      5.55237      5.84966        -0.000400      0.000501     -0.000608
      1.71825      1.90669     12.73637        -0.002156     -0.000956      0.002146
      5.35938      5.84917      1.03747        -0.002516     -0.000543      0.001623
      3.38216      2.18027      7.91078        -0.001077      0.000168     -0.000261
      3.54725     13.34148      1.06303         0.000704     -0.000580     -0.000442
      1.57316      9.71611      7.88585         0.004033      0.000642      0.000648
     12.68674      5.82799      1.03207        -0.001330     -0.001033     -0.000805
     10.70694      2.19857      7.90615        -0.001354     -0.000253     -0.002248
     10.86578     13.36182      1.02537        -0.005044     -0.000003     -0.000619
      8.89106      9.68981      7.93516        -0.001624     -0.001742      0.000115
      3.93062      1.38855      2.25476        -0.000348     -0.001064      0.000750
      1.82131     -2.25364      9.27883        -0.006660      0.003050      0.002623
      2.09112      8.88389      2.31108        -0.001424     -0.001024     -0.002012
      0.10251      5.27326      9.20069        -0.001340      0.001297     -0.001438
     11.22012      1.35872      2.31690         0.000155      0.003489     -0.005371
      9.27285     -2.29195      9.20895         0.004437     -0.001566      0.005184
      9.42402      8.88145      2.31588        -0.000331     -0.000401      0.000066
      7.45056      5.21903      9.18748         0.001461     -0.002389     -0.001605
     -0.35314      2.50530      4.56327        -0.001017      0.003140     -0.002057
     -2.33865     -1.14375     11.43811        -0.000522     -0.000777      0.002199
     -2.22885     10.00728      4.55962         0.005221      0.006386      0.000070
     -4.14329      6.36162     11.44443        -0.000719     -0.001211      0.000367
      6.95759      2.49061      4.58469        -0.001020     -0.003471      0.002024
      4.97283     -1.15185     11.45758        -0.003387     -0.001349     -0.000730
      5.18699     10.00412      4.56598         0.001233      0.004459     -0.002767
      3.18019      6.37026     11.43765        -0.000342     -0.001801      0.001822
      5.05277      2.37969      0.09024         0.003525     -0.002239      0.002063
      2.97657     -1.42311      7.07865         0.001884     -0.001629      0.001690
      3.22202      9.87543      0.10924        -0.002513      0.000230     -0.001520
      1.23939      6.22677      6.98891         0.002737      0.003842     -0.000525
     12.36944      2.32147      0.12126         0.000612     -0.000400      0.001269
     10.40777     -1.33183      6.99841         0.009319     -0.002199     -0.001103
     10.57459      9.84663      0.12418        -0.001372     -0.001836      0.003740
      8.57139      6.20925      6.98683        -0.000750     -0.002768      0.000686
     -1.48506      1.54599      6.77275         0.004474      0.002134     -0.001341
     -3.47377     -2.12323     13.63802        -0.004120      0.000616      0.002156
     -3.31154      9.04047      6.77482         0.001864      0.005292     -0.003307
     -5.28254      5.38473     13.62933        -0.006000     -0.001444     -0.002299
      5.81063      1.46786      6.76265        -0.001873     -0.005345     -0.000521
      3.84143     -2.13586     13.65570        -0.000494     -0.001379      0.000364
      4.03036      9.05857      6.76100         0.006271      0.000211     -0.006193
      2.02741      5.40588     13.63387        -0.004169      0.000455      0.002567
      4.83570     -1.09480      2.13056        -0.002566     -0.000299     -0.002278
      2.88561     -4.65528      8.95689         0.002186      0.001095     -0.006322
      3.05863      6.45379      2.11179        -0.003130     -0.000876      0.001685
      1.08751      2.84509      8.97594         0.001685      0.003280     -0.001741
     12.18329     -1.07986      2.12597        -0.000558     -0.002272      0.000784
     10.19644     -4.74202      9.01767        -0.003059      0.000289      0.003494
     10.39939      6.44639      2.11944        -0.000084      0.000024      0.001022
      8.41778      2.78192      9.02128         0.002525     -0.001714      0.002394
     -1.32147      4.94386      4.75022         0.001158      0.003456     -0.003376
     -3.30749      1.28487     11.63871         0.001653     -0.000803     -0.001464
      0.50066     -2.55072      4.82944         0.000955      0.000492     -0.005033
     -5.10101      8.80792     11.62802        -0.004274      0.003691      0.000987
      5.98856      4.92384      4.77189        -0.002017      0.000623      0.002169
      4.00831      1.28910     11.63877        -0.003093      0.000782     -0.000245
      4.27964     12.46004      4.75697        -0.002533     -0.002661      0.000992
      2.22830      8.81338     11.63355         0.004386      0.002069     -0.001293
      3.64476     -0.16590      4.26889        -0.005395     -0.003556     -0.002027
      1.75190     -3.92497     11.22188         0.001233     -0.001136      0.001766
      1.91719      7.27557      4.33519        -0.000493      0.000755     -0.000124
     -0.05447      3.63362     11.21487         0.002105      0.001555     -0.003087
     11.03308     -0.26018      4.34280        -0.002473     -0.000458      0.000808
      9.04234     -3.89864     11.22835        -0.000351      0.000645      0.000753
      9.24440      7.26647      4.33833        -0.000821     -0.000891      0.000368
      7.24744      3.61972     11.22222        -0.002647     -0.001906     -0.001147
     -0.17001      4.10934      2.53499         0.001620      0.000591      0.002453
     -2.15309      0.47772      9.41657        -0.000276     -0.000086     -0.001007
     -1.96404     11.70078      2.54035         0.002267      0.006297      0.000546
     -3.94910      7.96594      9.42241        -0.000494     -0.000175      0.000625
      7.13332      4.10549      2.55111        -0.002536      0.000695     -0.002883
      5.15249      0.44925      9.42282        -0.001535     -0.001238      0.000519
      5.37596     11.61214      2.52703        -0.000036      0.000312      0.005867
      3.35946      7.98890      9.41197         0.000867      0.001369     -0.000002
      3.67010      3.90297      1.75418         0.000299     -0.002092     -0.000272
      1.67072      0.26896      8.65274        -0.000517     -0.001294     -0.003595
      1.84224     11.39773      1.77337        -0.001710      0.000167      0.000436
     -0.15458      7.79636      8.58898        -0.000684     -0.000610      0.001201
     11.00269      3.87937      1.76415         0.000906     -0.000980      0.000181
      9.05696      0.23325      8.65532         0.004682     -0.003753      0.001392
      9.21143     11.40252      1.76168         0.000824     -0.001813     -0.001060
      7.20337      7.73647      8.65264        -0.000491     -0.002322     -0.001014
     -0.12636     -0.01245      5.14074        -0.000942      0.003060     -0.001575
     -2.11335     -3.66206     11.97403        -0.000098     -0.000458     -0.001268
     -1.92457      7.49946      5.12772        -0.001819     -0.000520     -0.002297
     -3.90754      3.84057     11.99440        -0.003015      0.000838     -0.001213
      7.21541     -0.03258      5.12518         0.004678     -0.003181     -0.000653
      5.20531     -3.67180     11.99585        -0.000005      0.001053     -0.000426
      5.39863      7.49002      5.13150         0.001573     -0.004434      0.001853
      3.40181      3.84987     11.99472        -0.003312      0.001836      0.000897
      1.31413      4.53945      4.72761        -0.000165      0.001279      0.000388
     -0.66970      0.89192     11.61142         0.001530      0.001278     -0.000596
     -0.50004     11.96296      4.63471        -0.000643      0.008259      0.007907
     -2.46463      8.37954     11.62140        -0.003159     -0.001409     -0.000254
      8.62991      4.52351      4.73517         0.000513     -0.001548      0.000894
      6.64580      0.87982     11.60862        -0.006069     -0.001710     -0.002546
      6.88921     12.01350      4.71560        -0.005016     -0.001188      0.000299
      4.86072      8.39474     11.59889         0.003111     -0.001677      0.000843
      2.21096     -0.62006      2.08870        -0.001632      0.005485     -0.008740
      0.23991     -4.33138      9.03445         0.000008     -0.000183      0.003134
      0.41982      6.84845      2.14862        -0.001263      0.000006     -0.000183
     -1.55256      3.22379      9.02960         0.002778      0.002034      0.001810
      9.54662     -0.67370      2.15386        -0.001593     -0.000822     -0.000193
      7.56630     -4.30371      9.02529         0.002033      0.001642      0.001868
      7.75710      6.84439      2.15126         0.002304      0.000717      0.001397
      5.78290      3.18825      9.01522         0.002638     -0.003531     -0.005338
      1.17547      1.77199      6.56756         0.003193      0.002222      0.000173
     -0.81830     -1.88340     13.44292         0.000487     -0.002047      0.001126
     -0.65794      9.36313      6.53629        -0.000151     -0.001124     -0.003511
     -2.62799      5.62762     13.45889        -0.003846     -0.003259     -0.001084
      8.47549      1.75606      6.59780        -0.005271      0.000535      0.001014
      6.49998     -1.89530     13.45701        -0.003659     -0.002684     -0.001987
      6.69106      9.27253      6.58961         0.000727     -0.001223     -0.000113
      4.68491      5.62942     13.45389        -0.000934     -0.000259      0.003334
      2.38714      2.12655      0.28133         0.000438     -0.000563     -0.002770
      0.33602     -1.52630      7.23794         0.000654      0.003192      0.000178
      0.56452      9.61541      0.30799        -0.001378      0.000184      0.000358
     -1.41500      5.96415      7.18147         0.001807      0.003352     -0.000577
      9.70924      2.10422      0.30499         0.004035      0.000687      0.001258
      7.77273     -1.54817      7.20330         0.006437     -0.004314     -0.000055
      7.90990      9.62647      0.30256         0.002794      0.000012      0.003357
      5.91407      5.95836      7.19400        -0.001807     -0.004470      0.000579
      3.93193     -1.40842      5.54336         0.003888      0.006050      0.005443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000221     -0.014246      0.036061


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80809079 eV

  energy  without entropy=    -2095.80809079  energy(sigma->0) =    -2095.80809079

 d Force = 0.8411992E-04[ 0.484E-04, 0.120E-03]  d Energy = 0.7922791E-04 0.489E-05
 d Force = 0.4936745E-01[ 0.493E-01, 0.494E-01]  d Ewald  = 0.4936782E-01-0.369E-06


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


    POTLOK:  cpu time      2.8761: real time      2.8869


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.264E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2278
 eigenvalue spectrum of G is  0.2278  0.2278


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


    WAVPRE:  cpu time      0.0200: real time      0.0419
    FEWALD:  cpu time      0.0135: real time      0.0136

 real space projection operators:
  total allocation   :      20741.96 KBytes
  max/ min on nodes  :       1240.61        469.71

    ORTHCH:  cpu time      0.5873: real time      0.5899
    POTLOK:  cpu time      2.8704: real time      2.8802
    EDDIAG:  cpu time    278.6377: real time    279.8225
    CHARGE:  cpu time      0.1713: real time      0.1720
 writing wavefunctions
     LOOP+:  cpu time   5984.1128: real time   6028.9981


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




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


    POTLOK:  cpu time      4.6058: real time      4.6301
    SETDIJ:  cpu time      2.8405: real time      2.8722
    TRIAL :  cpu time    279.9055: real time    281.1657
    CORREC:  cpu time    281.6865: real time    282.8690
    CHARGE:  cpu time      0.1682: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    569.2190: real time    571.7192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2506939E-03  (-0.2392826E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134910 magnetization       3.8416107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79397486
  -Hartree energ DENC   =    -27090.71540262
  -exchange      EXHF   =      4801.95595070
  -V(xc)+E(xc)   XCENC  =      1967.21882359
  PAW double counting   =    319003.14356790  -318125.62101618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.77350712
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80783949 eV

  energy without entropy =    -2095.80783949  energy(sigma->0) =    -2095.80783949
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1996: real time      0.2007
    SETDIJ:  cpu time      2.6755: real time      2.6859
    TRIAL :  cpu time    284.1629: real time    285.5792
    CORREC:  cpu time    280.8121: real time    283.0414
    CHARGE:  cpu time      0.1640: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time    568.0151: real time    571.6853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2391668E-03  (-0.4529640E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134738 magnetization       3.8416142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79397486
  -Hartree energ DENC   =    -27090.76014578
  -exchange      EXHF   =      4801.95679716
  -V(xc)+E(xc)   XCENC  =      1967.21937682
  PAW double counting   =    319004.51729730  -318126.99441834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73073005
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80807866 eV

  energy without entropy =    -2095.80807866  energy(sigma->0) =    -2095.80807866
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1846: real time      0.1854
    SETDIJ:  cpu time      2.6806: real time      2.6896
    TRIAL :  cpu time    277.2364: real time    278.7049
    CORREC:  cpu time    279.6373: real time    280.7172
    CHARGE:  cpu time      0.1658: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time    559.9060: real time    562.4705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4529659E-04  (-0.9148991E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134841 magnetization       3.8416190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79397486
  -Hartree energ DENC   =    -27090.75161119
  -exchange      EXHF   =      4801.95625227
  -V(xc)+E(xc)   XCENC  =      1967.21903282
  PAW double counting   =    319004.48417956  -318126.96124728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73847437
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80812395 eV

  energy without entropy =    -2095.80812395  energy(sigma->0) =    -2095.80812395
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1843: real time      0.1853
    SETDIJ:  cpu time      2.6733: real time      2.6838
    TRIAL :  cpu time    371.6587: real time    373.4576
    CORREC:  cpu time    353.8405: real time    355.5841
    CHARGE:  cpu time      1.3029: real time      1.3093
    --------------------------------------------
      LOOP:  cpu time    729.6608: real time    733.2394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9146126E-05  (-0.2116349E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134914 magnetization       3.8416251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79397486
  -Hartree energ DENC   =    -27090.74846984
  -exchange      EXHF   =      4801.95644767
  -V(xc)+E(xc)   XCENC  =      1967.21905112
  PAW double counting   =    319004.34434541  -318126.82125392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74199778
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80813310 eV

  energy without entropy =    -2095.80813310  energy(sigma->0) =    -2095.80813310
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2073: real time      0.2086
    SETDIJ:  cpu time      2.6740: real time      2.6853
    TRIAL :  cpu time    278.8577: real time    280.1031
    CORREC:  cpu time    280.9922: real time    282.2342
    CHARGE:  cpu time      0.1675: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time    562.9505: real time    565.4534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2114479E-05  (-0.7071390E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134946 magnetization       3.8416294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79397486
  -Hartree energ DENC   =    -27090.74958734
  -exchange      EXHF   =      4801.95673560
  -V(xc)+E(xc)   XCENC  =      1967.21915329
  PAW double counting   =    319004.40371712  -318126.88056218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74133595
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80813521 eV

  energy without entropy =    -2095.80813521  energy(sigma->0) =    -2095.80813521
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1999: real time      0.2013
    SETDIJ:  cpu time      2.6869: real time      2.6963
    TRIAL :  cpu time    343.1657: real time    344.6636
    CORREC:  cpu time    313.8499: real time    315.1991
    EDDIAG:  cpu time    306.1407: real time    307.3757
    CHARGE:  cpu time      1.3269: real time      1.3331
    --------------------------------------------
      LOOP:  cpu time    967.3712: real time    971.4826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7069011E-06  (-0.2449172E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134945 magnetization       3.8416302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.79397486
  -Hartree energ DENC   =    -27090.75044654
  -exchange      EXHF   =      4801.95685887
  -V(xc)+E(xc)   XCENC  =      1967.21920187
  PAW double counting   =    319004.53855103  -318127.01540705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74065420
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80813592 eV

  energy without entropy =    -2095.80813592  energy(sigma->0) =    -2095.80813592
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9377


 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  -5.2617       2  -5.0761       3  -5.3610       4  -5.0957       5  -5.1315
       6  -5.1146       7  -5.2074       8  -5.1459       9  -5.1564      10  -5.1601
      11  -5.3115      12  -5.0886      13  -5.1558      14  -5.2601      15  -5.1187
      16  -5.1329      17 -70.6347      18 -70.7542      19 -70.6934      20 -70.7537
      21 -70.7026      22 -70.7088      23 -70.6919      24 -70.7331      25 -70.6877
      26 -71.1068      27 -70.7608      28 -70.6997      29 -70.7418      30 -70.7496
      31 -70.8150      32 -81.9549      33 -82.0558      34 -82.0770      35 -82.1319
      36 -81.9642      37 -81.9648      38 -82.0103      39 -82.0030      40 -82.3111
      41 -81.9615      42 -82.0258      43 -81.9477      44 -82.1577      45 -81.9410
      46 -81.9853      47 -81.9335      48 -81.9593      49 -82.2703      50 -81.9812
      51 -81.9921      52 -81.9484      53 -81.9772      54 -81.9607      55 -81.9454
      56 -82.0236      57 -81.9416      58 -82.3295      59 -82.0043      60 -82.0499
      61 -81.9290      62 -82.0436      63 -81.9358      64 -81.9671      65 -81.6659
      66 -81.6534      67 -81.6208      68 -81.6211      69 -81.6484      70 -81.6145
      71 -81.5895      72 -81.6489      73 -81.5613      74 -82.9757      75 -81.6096
      76 -81.6334      77 -81.5983      78 -81.7029      79 -81.5997      80 -63.5659
      81 -63.3881      82 -63.4131      83 -63.3861      84 -64.0389      85 -63.3800
      86 -63.4303      87 -63.3537      88 -63.3868      89 -63.4462      90 -63.4530
      91 -63.5145      92 -63.4147      93 -63.3737      94 -63.5557      95 -63.4432
      96 -64.4188      97 -64.3852      98 -64.2651      99 -64.2250     100 -64.2220
     101 -64.2660     102 -64.2289     103 -64.2048     104 -64.2704     105 -64.1867
     106 -65.1188     107 -64.2333     108 -64.2676     109 -64.2075     110 -64.3387
     111 -64.2025     112 -63.3058     113 -64.1670     114 -63.3015     115 -63.3253
     116 -63.3051     117 -63.3547     118 -63.3038     119 -63.2956     120 -63.3278
     121 -63.2993     122 -63.5097     123 -63.4582     124 -63.4103     125 -63.2676
     126 -63.4183     127 -63.2909     128 -64.3792     129 -64.2230     130 -64.1296
     131 -64.1520     132 -64.1291     133 -64.1499     134 -64.1185     135 -64.0888
     136 -64.1506     137 -64.0713     138 -65.0137     139 -64.1087     140 -64.1356
     141 -64.0807     142 -64.2875     143 -64.0876     144 -64.0091     145 -63.0762
     146 -63.1535     147 -63.0578     148 -63.1091     149 -63.0749     150 -63.0933
     151 -63.0508     152 -63.1103     153 -63.0337     154 -64.3091     155 -63.0866
     156 -63.0815     157 -63.0880     158 -63.1500     159 -63.0944     160 -64.1400
     161 -64.3406     162 -64.1969     163 -64.1875     164 -64.1019     165 -64.1367
     166 -64.1469     167 -64.1297     168 -64.3153     169 -64.1020     170 -64.3139
     171 -64.1257     172 -64.2767     173 -64.1021     174 -64.1602     175 -64.0767
     176 -63.1183     177 -63.0212     178 -66.9589     179 -63.0751     180 -63.0779
     181 -63.0455     182 -63.1679     183 -63.0589     184 -63.4331     185 -63.1369
     186 -63.1196     187 -63.0475     188 -63.0747     189 -63.1406     190 -63.0567
     191 -63.0824     192 -64.2682     193 -64.1883     194 -64.4639     195 -64.2679
     196 -64.2406     197 -64.1687     198 -64.2877     199 -64.2010     200 -64.2129
     201 -64.5242     202 -64.2078     203 -64.2110     204 -64.1872     205 -64.3165
     206 -64.1820     207 -64.1941     208 -42.8628



 E-fermi :  -1.5078     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5077830802

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7553      1.00000
      2     -23.8547      1.00000
      3     -23.7341      1.00000
      4     -23.7226      1.00000
      5     -23.6974      1.00000
      6     -23.6179      1.00000
      7     -23.5656      1.00000
      8     -23.5337      1.00000
      9     -23.4841      1.00000
     10     -23.4754      1.00000
     11     -23.3458      1.00000
     12     -23.3325      1.00000
     13     -23.2878      1.00000
     14     -23.2377      1.00000
     15     -23.2110      1.00000
     16     -23.2040      1.00000
     17     -23.1875      1.00000
     18     -23.1580      1.00000
     19     -23.0655      1.00000
     20     -23.0305      1.00000
     21     -22.9928      1.00000
     22     -22.9826      1.00000
     23     -22.9624      1.00000
     24     -22.9409      1.00000
     25     -22.9346      1.00000
     26     -22.9154      1.00000
     27     -22.9060      1.00000
     28     -22.8772      1.00000
     29     -22.8591      1.00000
     30     -22.7052      1.00000
     31     -22.6006      1.00000
     32     -22.5843      1.00000
     33     -22.5492      1.00000
     34     -22.4668      1.00000
     35     -22.4549      1.00000
     36     -22.3766      1.00000
     37     -22.3619      1.00000
     38     -22.3278      1.00000
     39     -22.3036      1.00000
     40     -22.2847      1.00000
     41     -22.2737      1.00000
     42     -22.2674      1.00000
     43     -22.2596      1.00000
     44     -22.2223      1.00000
     45     -22.1940      1.00000
     46     -22.1278      1.00000
     47     -22.1142      1.00000
     48     -21.9629      1.00000
     49     -21.9037      1.00000
     50     -21.8803      1.00000
     51     -21.8630      1.00000
     52     -21.8533      1.00000
     53     -21.8525      1.00000
     54     -21.8456      1.00000
     55     -21.7982      1.00000
     56     -21.7969      1.00000
     57     -21.7743      1.00000
     58     -21.7681      1.00000
     59     -21.7622      1.00000
     60     -21.7538      1.00000
     61     -21.7499      1.00000
     62     -21.7479      1.00000
     63     -21.7432      1.00000
     64     -21.7343      1.00000
     65     -21.7273      1.00000
     66     -21.7200      1.00000
     67     -21.7137      1.00000
     68     -21.7059      1.00000
     69     -21.6717      1.00000
     70     -21.6189      1.00000
     71     -21.4931      1.00000
     72     -21.4848      1.00000
     73     -21.4624      1.00000
     74     -21.4165      1.00000
     75     -21.4062      1.00000
     76     -21.3826      1.00000
     77     -21.3654      1.00000
     78     -21.3490      1.00000
     79     -21.3308      1.00000
     80     -21.3202      1.00000
     81     -21.3029      1.00000
     82     -21.2952      1.00000
     83     -21.2772      1.00000
     84     -21.2624      1.00000
     85     -21.2011      1.00000
     86     -21.1659      1.00000
     87     -21.1024      1.00000
     88     -21.0848      1.00000
     89     -21.0802      1.00000
     90     -21.0743      1.00000
     91     -21.0580      1.00000
     92     -21.0469      1.00000
     93     -21.0360      1.00000
     94     -21.0035      1.00000
     95     -20.9997      1.00000
     96     -20.9883      1.00000
     97     -20.9813      1.00000
     98     -20.9618      1.00000
     99     -20.9605      1.00000
    100     -20.9413      1.00000
    101     -20.9341      1.00000
    102     -20.9273      1.00000
    103     -20.9178      1.00000
    104     -20.9086      1.00000
    105     -20.9031      1.00000
    106     -20.8964      1.00000
    107     -20.8863      1.00000
    108     -20.8733      1.00000
    109     -20.8706      1.00000
    110     -20.8670      1.00000
    111     -20.8610      1.00000
    112     -20.8561      1.00000
    113     -20.8252      1.00000
    114     -20.8163      1.00000
    115     -20.7325      1.00000
    116     -20.7180      1.00000
    117     -20.7112      1.00000
    118     -20.6913      1.00000
    119     -20.6677      1.00000
    120     -20.6590      1.00000
    121     -20.6349      1.00000
    122     -20.5474      1.00000
    123     -20.5428      1.00000
    124     -20.5296      1.00000
    125     -20.5096      1.00000
    126     -20.4963      1.00000
    127     -20.4839      1.00000
    128     -20.4569      1.00000
    129     -13.6553      1.00000
    130     -13.6055      1.00000
    131     -13.5944      1.00000
    132     -13.5886      1.00000
    133     -13.5625      1.00000
    134     -13.5419      1.00000
    135     -13.5347      1.00000
    136     -13.5218      1.00000
    137     -13.5109      1.00000
    138     -13.5102      1.00000
    139     -13.5078      1.00000
    140     -13.4779      1.00000
    141     -13.4684      1.00000
    142     -13.4648      1.00000
    143     -13.4410      1.00000
    144     -13.4401      1.00000
    145     -13.4353      1.00000
    146     -13.4295      1.00000
    147     -13.4137      1.00000
    148     -13.4123      1.00000
    149     -13.4114      1.00000
    150     -13.4103      1.00000
    151     -13.4090      1.00000
    152     -13.4067      1.00000
    153     -13.4000      1.00000
    154     -13.3955      1.00000
    155     -13.3941      1.00000
    156     -13.3825      1.00000
    157     -13.3822      1.00000
    158     -13.3768      1.00000
    159     -13.3759      1.00000
    160     -13.3699      1.00000
    161     -13.3679      1.00000
    162     -13.3655      1.00000
    163     -13.3637      1.00000
    164     -13.3556      1.00000
    165     -13.3551      1.00000
    166     -13.3543      1.00000
    167     -13.3457      1.00000
    168     -13.3419      1.00000
    169     -13.3367      1.00000
    170     -13.3358      1.00000
    171     -13.3355      1.00000
    172     -13.3234      1.00000
    173     -13.3171      1.00000
    174     -13.3015      1.00000
    175     -13.2932      1.00000
    176     -13.2838      1.00000
    177     -11.7514      1.00000
    178     -11.4755      1.00000
    179     -11.4038      1.00000
    180     -11.2897      1.00000
    181     -11.1298      1.00000
    182     -11.0519      1.00000
    183     -10.8972      1.00000
    184     -10.8793      1.00000
    185     -10.7972      1.00000
    186     -10.7481      1.00000
    187     -10.7318      1.00000
    188     -10.6743      1.00000
    189     -10.6175      1.00000
    190     -10.5967      1.00000
    191     -10.5678      1.00000
    192     -10.4718      1.00000
    193     -10.3256      1.00000
    194     -10.1876      1.00000
    195     -10.1445      1.00000
    196     -10.0968      1.00000
    197     -10.0815      1.00000
    198     -10.0100      1.00000
    199     -10.0030      1.00000
    200      -9.9524      1.00000
    201      -9.8754      1.00000
    202      -9.8467      1.00000
    203      -9.8268      1.00000
    204      -9.7599      1.00000
    205      -9.7028      1.00000
    206      -9.6155      1.00000
    207      -9.5153      1.00000
    208      -9.3496      1.00000
    209      -9.2947      1.00000
    210      -9.2163      1.00000
    211      -9.0610      1.00000
    212      -8.9763      1.00000
    213      -8.9109      1.00000
    214      -8.8716      1.00000
    215      -8.8384      1.00000
    216      -8.8248      1.00000
    217      -8.8137      1.00000
    218      -8.7798      1.00000
    219      -8.7552      1.00000
    220      -8.7536      1.00000
    221      -8.6399      1.00000
    222      -8.5633      1.00000
    223      -8.5183      1.00000
    224      -8.4094      1.00000
    225      -8.3655      1.00000
    226      -8.2505      1.00000
    227      -8.2270      1.00000
    228      -8.1773      1.00000
    229      -8.1352      1.00000
    230      -8.0738      1.00000
    231      -8.0161      1.00000
    232      -7.9759      1.00000
    233      -7.9620      1.00000
    234      -7.9254      1.00000
    235      -7.9079      1.00000
    236      -7.8981      1.00000
    237      -7.8901      1.00000
    238      -7.8639      1.00000
    239      -7.8490      1.00000
    240      -7.8191      1.00000
    241      -7.8113      1.00000
    242      -7.8085      1.00000
    243      -7.7838      1.00000
    244      -7.7510      1.00000
    245      -7.7299      1.00000
    246      -7.7084      1.00000
    247      -7.6852      1.00000
    248      -7.6608      1.00000
    249      -7.6523      1.00000
    250      -7.6340      1.00000
    251      -7.5711      1.00000
    252      -7.5188      1.00000
    253      -7.5067      1.00000
    254      -7.4952      1.00000
    255      -7.4743      1.00000
    256      -7.4397      1.00000
    257      -7.4319      1.00000
    258      -7.3837      1.00000
    259      -7.3495      1.00000
    260      -7.3144      1.00000
    261      -7.2911      1.00000
    262      -7.2582      1.00000
    263      -7.0117      1.00000
    264      -6.8940      1.00000
    265      -6.8664      1.00000
    266      -6.8263      1.00000
    267      -6.7729      1.00000
    268      -6.7616      1.00000
    269      -6.7426      1.00000
    270      -6.7382      1.00000
    271      -6.7050      1.00000
    272      -6.7001      1.00000
    273      -6.6927      1.00000
    274      -6.6759      1.00000
    275      -6.6461      1.00000
    276      -6.6278      1.00000
    277      -6.6012      1.00000
    278      -6.5834      1.00000
    279      -6.5699      1.00000
    280      -6.5358      1.00000
    281      -6.5231      1.00000
    282      -6.5016      1.00000
    283      -6.4682      1.00000
    284      -6.4400      1.00000
    285      -6.4247      1.00000
    286      -6.3750      1.00000
    287      -6.3665      1.00000
    288      -6.3651      1.00000
    289      -6.3467      1.00000
    290      -6.3366      1.00000
    291      -6.3115      1.00000
    292      -6.2819      1.00000
    293      -6.2674      1.00000
    294      -6.2440      1.00000
    295      -6.2317      1.00000
    296      -6.2105      1.00000
    297      -6.2023      1.00000
    298      -6.1960      1.00000
    299      -6.1845      1.00000
    300      -6.1418      1.00000
    301      -6.1122      1.00000
    302      -6.1081      1.00000
    303      -6.0876      1.00000
    304      -6.0702      1.00000
    305      -6.0422      1.00000
    306      -6.0289      1.00000
    307      -6.0215      1.00000
    308      -6.0040      1.00000
    309      -5.9923      1.00000
    310      -5.9710      1.00000
    311      -5.9424      1.00000
    312      -5.8618      1.00000
    313      -5.8390      1.00000
    314      -5.7865      1.00000
    315      -5.7469      1.00000
    316      -5.7335      1.00000
    317      -5.7125      1.00000
    318      -5.6669      1.00000
    319      -5.6366      1.00000
    320      -5.5966      1.00000
    321      -5.5080      1.00000
    322      -5.4708      1.00000
    323      -5.4456      1.00000
    324      -5.4065      1.00000
    325      -5.3700      1.00000
    326      -5.3566      1.00000
    327      -5.3387      1.00000
    328      -5.3186      1.00000
    329      -5.3030      1.00000
    330      -5.2946      1.00000
    331      -5.2795      1.00000
    332      -5.2623      1.00000
    333      -5.2485      1.00000
    334      -5.2160      1.00000
    335      -5.2007      1.00000
    336      -5.1798      1.00000
    337      -5.1496      1.00000
    338      -5.1265      1.00000
    339      -5.1001      1.00000
    340      -5.0815      1.00000
    341      -5.0492      1.00000
    342      -5.0394      1.00000
    343      -4.9921      1.00000
    344      -4.9666      1.00000
    345      -4.9644      1.00000
    346      -4.9374      1.00000
    347      -4.9300      1.00000
    348      -4.9146      1.00000
    349      -4.9024      1.00000
    350      -4.8846      1.00000
    351      -4.8734      1.00000
    352      -4.8603      1.00000
    353      -4.8415      1.00000
    354      -4.8074      1.00000
    355      -4.7954      1.00000
    356      -4.7832      1.00000
    357      -4.7658      1.00000
    358      -4.7535      1.00000
    359      -4.7391      1.00000
    360      -4.7303      1.00000
    361      -4.7069      1.00000
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    385      -4.4011      1.00000
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    679      10.7350      0.00000
    680      10.7651      0.00000
 Fermi energy:        -1.5077830802

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0753      1.00000
      2     -23.7400      1.00000
      3     -23.7113      1.00000
      4     -23.6903      1.00000
      5     -23.6180      1.00000
      6     -23.5902      1.00000
      7     -23.5589      1.00000
      8     -23.5327      1.00000
      9     -23.4780      1.00000
     10     -23.3276      1.00000
     11     -23.3123      1.00000
     12     -23.2803      1.00000
     13     -23.2348      1.00000
     14     -23.2089      1.00000
     15     -23.2030      1.00000
     16     -23.1803      1.00000
     17     -23.1577      1.00000
     18     -23.0842      1.00000
     19     -23.0197      1.00000
     20     -22.9856      1.00000
     21     -22.9741      1.00000
     22     -22.9543      1.00000
     23     -22.9400      1.00000
     24     -22.9303      1.00000
     25     -22.9154      1.00000
     26     -22.9057      1.00000
     27     -22.8772      1.00000
     28     -22.8590      1.00000
     29     -22.7587      1.00000
     30     -22.5877      1.00000
     31     -22.5599      1.00000
     32     -22.5405      1.00000
     33     -22.4665      1.00000
     34     -22.4562      1.00000
     35     -22.3771      1.00000
     36     -22.3593      1.00000
     37     -22.3191      1.00000
     38     -22.3016      1.00000
     39     -22.2796      1.00000
     40     -22.2715      1.00000
     41     -22.2586      1.00000
     42     -22.2487      1.00000
     43     -22.2218      1.00000
     44     -22.1922      1.00000
     45     -22.1188      1.00000
     46     -22.1015      1.00000
     47     -21.9583      1.00000
     48     -21.9004      1.00000
     49     -21.8781      1.00000
     50     -21.8591      1.00000
     51     -21.8511      1.00000
     52     -21.8451      1.00000
     53     -21.7980      1.00000
     54     -21.7968      1.00000
     55     -21.7743      1.00000
     56     -21.7679      1.00000
     57     -21.7623      1.00000
     58     -21.7538      1.00000
     59     -21.7500      1.00000
     60     -21.7487      1.00000
     61     -21.7431      1.00000
     62     -21.7343      1.00000
     63     -21.7277      1.00000
     64     -21.7199      1.00000
     65     -21.7137      1.00000
     66     -21.6736      1.00000
     67     -21.6675      1.00000
     68     -21.5129      1.00000
     69     -21.4995      1.00000
     70     -21.4727      1.00000
     71     -21.4303      1.00000
     72     -21.4155      1.00000
     73     -21.4024      1.00000
     74     -21.3737      1.00000
     75     -21.3581      1.00000
     76     -21.3374      1.00000
     77     -21.3222      1.00000
     78     -21.3063      1.00000
     79     -21.3017      1.00000
     80     -21.2966      1.00000
     81     -21.2771      1.00000
     82     -21.2695      1.00000
     83     -21.2578      1.00000
     84     -21.2374      1.00000
     85     -21.1681      1.00000
     86     -21.1440      1.00000
     87     -21.0882      1.00000
     88     -21.0798      1.00000
     89     -21.0740      1.00000
     90     -21.0649      1.00000
     91     -21.0555      1.00000
     92     -21.0359      1.00000
     93     -21.0028      1.00000
     94     -20.9990      1.00000
     95     -20.9876      1.00000
     96     -20.9814      1.00000
     97     -20.9622      1.00000
     98     -20.9585      1.00000
     99     -20.9551      1.00000
    100     -20.9372      1.00000
    101     -20.9292      1.00000
    102     -20.9210      1.00000
    103     -20.9162      1.00000
    104     -20.9084      1.00000
    105     -20.9005      1.00000
    106     -20.8944      1.00000
    107     -20.8863      1.00000
    108     -20.8732      1.00000
    109     -20.8704      1.00000
    110     -20.8662      1.00000
    111     -20.8607      1.00000
    112     -20.8557      1.00000
    113     -20.8250      1.00000
    114     -20.8162      1.00000
    115     -20.7321      1.00000
    116     -20.7177      1.00000
    117     -20.7111      1.00000
    118     -20.6913      1.00000
    119     -20.6675      1.00000
    120     -20.6589      1.00000
    121     -20.6349      1.00000
    122     -20.5474      1.00000
    123     -20.5427      1.00000
    124     -20.5295      1.00000
    125     -20.5096      1.00000
    126     -20.4963      1.00000
    127     -20.4838      1.00000
    128     -20.4569      1.00000
    129     -13.6553      1.00000
    130     -13.6053      1.00000
    131     -13.5944      1.00000
    132     -13.5878      1.00000
    133     -13.5625      1.00000
    134     -13.5416      1.00000
    135     -13.5338      1.00000
    136     -13.5218      1.00000
    137     -13.5108      1.00000
    138     -13.5098      1.00000
    139     -13.5076      1.00000
    140     -13.4766      1.00000
    141     -13.4684      1.00000
    142     -13.4649      1.00000
    143     -13.4410      1.00000
    144     -13.4401      1.00000
    145     -13.4353      1.00000
    146     -13.4295      1.00000
    147     -13.4136      1.00000
    148     -13.4123      1.00000
    149     -13.4114      1.00000
    150     -13.4103      1.00000
    151     -13.4090      1.00000
    152     -13.4067      1.00000
    153     -13.4000      1.00000
    154     -13.3955      1.00000
    155     -13.3941      1.00000
    156     -13.3825      1.00000
    157     -13.3822      1.00000
    158     -13.3768      1.00000
    159     -13.3759      1.00000
    160     -13.3699      1.00000
    161     -13.3679      1.00000
    162     -13.3655      1.00000
    163     -13.3637      1.00000
    164     -13.3556      1.00000
    165     -13.3551      1.00000
    166     -13.3543      1.00000
    167     -13.3457      1.00000
    168     -13.3419      1.00000
    169     -13.3367      1.00000
    170     -13.3358      1.00000
    171     -13.3355      1.00000
    172     -13.3234      1.00000
    173     -13.3171      1.00000
    174     -13.3015      1.00000
    175     -13.2932      1.00000
    176     -13.2838      1.00000
    177     -11.7062      1.00000
    178     -11.4480      1.00000
    179     -11.3780      1.00000
    180     -11.2799      1.00000
    181     -11.0592      1.00000
    182     -10.9935      1.00000
    183     -10.8780      1.00000
    184     -10.8412      1.00000
    185     -10.7471      1.00000
    186     -10.7442      1.00000
    187     -10.6856      1.00000
    188     -10.6468      1.00000
    189     -10.6032      1.00000
    190     -10.5820      1.00000
    191     -10.5434      1.00000
    192     -10.4496      1.00000
    193     -10.2139      1.00000
    194     -10.1356      1.00000
    195     -10.1037      1.00000
    196     -10.0436      1.00000
    197     -10.0101      1.00000
    198      -9.9845      1.00000
    199      -9.9482      1.00000
    200      -9.8698      1.00000
    201      -9.8482      1.00000
    202      -9.7988      1.00000
    203      -9.7571      1.00000
    204      -9.7001      1.00000
    205      -9.2693      1.00000
    206      -9.1317      1.00000
    207      -8.9908      1.00000
    208      -8.9429      1.00000
    209      -8.8992      1.00000
    210      -8.8353      1.00000
    211      -8.8270      1.00000
    212      -8.8108      1.00000
    213      -8.8011      1.00000
    214      -8.7733      1.00000
    215      -8.7564      1.00000
    216      -8.6652      1.00000
    217      -8.5631      1.00000
    218      -8.4679      1.00000
    219      -8.4034      1.00000
    220      -8.3751      1.00000
    221      -8.2768      1.00000
    222      -8.1888      1.00000
    223      -8.1419      1.00000
    224      -8.0376      1.00000
    225      -8.0014      1.00000
    226      -7.9946      1.00000
    227      -7.9661      1.00000
    228      -7.9554      1.00000
    229      -7.9221      1.00000
    230      -7.9017      1.00000
    231      -7.8902      1.00000
    232      -7.8869      1.00000
    233      -7.8403      1.00000
    234      -7.8302      1.00000
    235      -7.8177      1.00000
    236      -7.8018      1.00000
    237      -7.7768      1.00000
    238      -7.7671      1.00000
    239      -7.7380      1.00000
    240      -7.7176      1.00000
    241      -7.7050      1.00000
    242      -7.6725      1.00000
    243      -7.6530      1.00000
    244      -7.6501      1.00000
    245      -7.5830      1.00000
    246      -7.5302      1.00000
    247      -7.5183      1.00000
    248      -7.5125      1.00000
    249      -7.4776      1.00000
    250      -7.4546      1.00000
    251      -7.4495      1.00000
    252      -7.3941      1.00000
    253      -7.3643      1.00000
    254      -7.3494      1.00000
    255      -7.3198      1.00000
    256      -7.2920      1.00000
    257      -7.2434      1.00000
    258      -6.9966      1.00000
    259      -6.8896      1.00000
    260      -6.8751      1.00000
    261      -6.8420      1.00000
    262      -6.7827      1.00000
    263      -6.7581      1.00000
    264      -6.7489      1.00000
    265      -6.7382      1.00000
    266      -6.7061      1.00000
    267      -6.6947      1.00000
    268      -6.6834      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
-14.285  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.013 -13.315  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.305  -0.012  -0.004 -13.334   0.001  -0.002
-13.315  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.812  -0.079   0.138  -0.041   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.574   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.047  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.812  -0.079   0.138   0.833   0.083  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.574   0.013   0.083   0.608  -0.008   0.061   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.041  -0.055   0.047   0.046   0.061  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.667   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.699   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.293
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.589



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0290: real time      0.0291
    FORHF :  cpu time    511.9781: real time    514.5569
    FORNL :  cpu time      0.7904: real time      0.7940
    STRESS:  cpu time      2.3726: real time      2.3833
    FORCOR:  cpu time      0.2119: real time      0.2129
    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  -14527.72267-13349.23772-14538.49540   290.18544  -263.78089   851.50097
  Hartree  8697.94476  9742.81103  8649.99417   181.14543  -190.41313   692.47310
  E(xc)   -3261.23814 -3257.20254 -3260.40965    -0.92145     0.10553     0.38103
  Local  -10015.73445-12219.87862 -9920.93368  -465.61075   454.34304 -1543.58696
  n-local  -530.20653  -580.36534  -543.83995    13.06632    -2.19084    -4.58820
  augment   652.06346   658.07088   652.02782    -4.10801     0.30671    -0.37022
  Kinetic 19625.36158 19639.23819 19610.71838   -11.37174    12.40724     2.62193
  Fock    -3085.38337 -3082.40144 -3085.09035    -0.09162    -1.03287     0.53238
  -------------------------------------------------------------------------------------
  Total     -47.69498   -51.74520   -38.80828     2.29361     9.74480    -1.03598
  in kB     -25.21351   -27.35462   -20.51564     1.21249     5.15150    -0.54766
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
   0.485E+01 -.409E+01 0.235E+02   -.528E+01 0.447E+01 -.231E+02   0.312E+00 -.274E+00 -.320E+00
   0.205E+01 -.102E+02 0.250E+02   -.237E+01 0.986E+01 -.244E+02   0.241E+00 0.227E+00 -.415E+00
   0.280E+02 -.107E+02 0.320E+02   -.274E+02 0.942E+01 -.314E+02   -.454E+00 0.952E+00 -.439E+00
   0.529E+01 -.798E+01 0.287E+02   -.552E+01 0.764E+01 -.283E+02   0.167E+00 0.255E+00 -.354E+00
   0.386E+01 -.579E+01 0.276E+02   -.415E+01 0.556E+01 -.271E+02   0.214E+00 0.170E+00 -.389E+00
   0.708E+01 -.734E+01 0.236E+02   -.733E+01 0.704E+01 -.231E+02   0.182E+00 0.218E+00 -.349E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.384E+00 -.485E+00
   0.268E+01 -.770E+00 0.186E+02   -.307E+01 0.573E+00 -.183E+02   0.284E+00 0.143E+00 -.201E+00
   -.527E+01 0.145E+02 -.292E+02   0.536E+01 -.139E+02 0.286E+02   -.644E-01 -.468E+00 0.469E+00
   -.675E+01 0.449E+01 -.202E+02   0.694E+01 -.424E+01 0.199E+02   -.138E+00 -.190E+00 0.204E+00
   -.893E+00 -.148E+02 -.382E+02   0.132E+01 0.142E+02 0.371E+02   -.314E+00 0.462E+00 0.777E+00
   -.433E+01 0.547E+01 -.252E+02   0.465E+01 -.520E+01 0.248E+02   -.239E+00 -.196E+00 0.336E+00
   -.292E+01 0.926E+01 -.269E+02   0.336E+01 -.884E+01 0.263E+02   -.324E+00 -.316E+00 0.449E+00
   -.567E+01 0.119E+01 -.325E+02   0.617E+01 -.126E+01 0.325E+02   -.369E+00 0.453E-01 0.161E-01
   -.314E+01 0.551E+01 -.276E+02   0.351E+01 -.528E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.470E+01 0.475E+01 -.277E+02   0.497E+01 -.445E+01 0.273E+02   -.198E+00 -.225E+00 0.323E+00
   -.139E+02 -.147E+01 -.482E+01   0.131E+02 0.127E+01 0.409E+01   0.930E+00 0.214E+00 0.758E+00
   -.107E+02 -.712E+01 -.695E+01   0.992E+01 0.644E+01 0.622E+01   0.798E+00 0.744E+00 0.766E+00
   -.119E+02 -.796E+01 -.530E+01   0.111E+02 0.720E+01 0.447E+01   0.752E+00 0.830E+00 0.868E+00
   -.116E+02 -.883E+01 -.388E+01   0.111E+02 0.822E+01 0.321E+01   0.487E+00 0.667E+00 0.692E+00
   -.116E+02 -.569E+01 -.738E+01   0.108E+02 0.510E+01 0.652E+01   0.789E+00 0.638E+00 0.900E+00
   -.128E+02 -.530E+01 -.535E+01   0.120E+02 0.469E+01 0.461E+01   0.818E+00 0.659E+00 0.765E+00
   -.113E+02 -.819E+01 -.618E+01   0.105E+02 0.756E+01 0.537E+01   0.786E+00 0.685E+00 0.834E+00
   0.121E+02 0.768E+01 0.592E+01   -.114E+02 -.706E+01 -.516E+01   -.792E+00 -.671E+00 -.784E+00
   0.129E+02 0.479E+01 0.527E+01   -.121E+02 -.423E+01 -.449E+01   -.796E+00 -.612E+00 -.817E+00
   0.160E+02 0.947E+01 0.623E+01   -.155E+02 -.773E+01 -.684E+01   -.530E+00 -.186E+01 0.658E+00
   0.119E+02 0.841E+01 0.636E+01   -.112E+02 -.782E+01 -.531E+01   -.744E+00 -.649E+00 -.110E+01
   0.111E+02 0.695E+01 0.401E+01   -.102E+02 -.621E+01 -.337E+01   -.894E+00 -.802E+00 -.662E+00
   0.999E+01 0.159E+01 0.201E+01   -.930E+01 -.978E+00 -.112E+01   -.720E+00 -.663E+00 -.933E+00
   0.124E+02 0.695E+01 0.715E+01   -.115E+02 -.618E+01 -.649E+01   -.974E+00 -.833E+00 -.691E+00
   0.130E+02 0.981E+01 0.261E+01   -.121E+02 -.933E+01 -.170E+01   -.962E+00 -.530E+00 -.939E+00
   -.188E+02 -.147E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.163E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.189E+02 0.178E+02 0.209E+02   -.225E+01 -.727E+00 0.765E+00
   -.219E+02 -.128E+02 -.132E+02   0.244E+02 0.126E+02 0.124E+02   -.240E+01 0.133E+00 0.810E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.603E+01 0.186E+02   -.236E+01 -.696E-01 0.756E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.205E+00 0.632E+00
   -.192E+02 -.139E+02 -.167E+02   0.215E+02 0.143E+02 0.163E+02   -.218E+01 -.459E+00 0.325E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.114E+02 0.161E+02   -.169E+01 -.283E+00 0.574E+00
   -.186E+02 -.969E+01 -.199E+02   0.208E+02 0.991E+01 0.195E+02   -.215E+01 -.230E+00 0.392E+00
   0.251E+02 0.130E+02 0.210E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.768E+00 -.124E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.254E+00 -.638E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.215E+01 0.767E+00 -.817E+00
   0.196E+02 0.105E+02 0.176E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.409E+00 -.400E+00
   0.168E+01 0.987E+01 0.196E+02   -.294E+01 -.102E+02 -.188E+02   0.125E+01 0.362E+00 -.815E+00
   0.184E+02 0.128E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.440E+00 -.489E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.199E+01 0.273E+00 -.602E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.216E+01 0.237E+00 -.474E+00
   -.683E+01 0.762E+01 -.213E+02   0.940E+01 -.743E+01 0.187E+02   -.253E+01 -.185E+00 0.257E+01
   0.278E+01 0.210E+01 -.366E+02   -.116E+01 -.241E+01 0.353E+02   -.161E+01 0.317E+00 0.130E+01
   -.804E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.228E+01 -.839E-01 0.265E+01
   -.856E+01 0.815E+01 -.288E+02   0.108E+02 -.825E+01 0.259E+02   -.223E+01 0.102E+00 0.282E+01
   -.769E+01 0.959E+01 -.259E+02   0.995E+01 -.941E+01 0.233E+02   -.222E+01 -.175E+00 0.256E+01
   -.123E+02 0.568E+01 -.288E+02   0.144E+02 -.558E+01 0.260E+02   -.209E+01 -.964E-01 0.275E+01
   -.873E+01 0.838E+01 -.249E+02   0.111E+02 -.830E+01 0.223E+02   -.234E+01 -.824E-01 0.261E+01
   -.867E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.230E+01 -.123E+00 0.249E+01
   0.117E+02 -.125E+02 0.276E+02   -.142E+02 0.127E+02 -.248E+02   0.247E+01 -.193E+00 -.278E+01
   0.835E+01 -.990E+01 0.235E+02   -.107E+02 0.983E+01 -.210E+02   0.234E+01 0.655E-01 -.243E+01
   0.758E+01 -.592E+01 0.287E+02   -.102E+02 0.439E+01 -.247E+02   0.255E+01 0.151E+01 -.396E+01
   0.754E+01 -.862E+01 0.265E+02   -.982E+01 0.843E+01 -.244E+02   0.224E+01 0.189E+00 -.209E+01
   0.237E+01 -.171E+02 0.247E+02   -.456E+01 0.171E+02 -.222E+02   0.216E+01 0.728E-01 -.255E+01
   0.718E+01 -.105E+02 0.223E+02   -.956E+01 0.103E+02 -.197E+02   0.234E+01 0.183E+00 -.260E+01
   0.508E+01 -.627E+01 0.246E+02   -.729E+01 0.593E+01 -.221E+02   0.219E+01 0.337E+00 -.250E+01
   0.748E+01 -.946E+01 0.253E+02   -.977E+01 0.922E+01 -.227E+02   0.225E+01 0.239E+00 -.250E+01
   0.164E+01 -.204E+02 0.553E+01   -.487E+01 0.193E+02 -.490E+01   0.317E+01 0.107E+01 -.637E+00
   -.399E-01 -.883E+01 -.130E+02   -.337E+01 0.689E+01 0.157E+02   0.336E+01 0.191E+01 -.257E+01
   0.317E+01 -.153E+02 -.113E+02   -.623E+01 0.134E+02 0.131E+02   0.301E+01 0.187E+01 -.172E+01
   0.879E+00 -.178E+02 -.132E+02   -.430E+01 0.157E+02 0.153E+02   0.337E+01 0.206E+01 -.204E+01
   -.500E+00 -.180E+02 -.114E+02   -.277E+01 0.160E+02 0.133E+02   0.322E+01 0.195E+01 -.184E+01
   0.182E+01 -.154E+02 -.133E+02   -.487E+01 0.135E+02 0.155E+02   0.300E+01 0.186E+01 -.216E+01
   -.286E+00 -.156E+02 -.109E+02   -.309E+01 0.137E+02 0.129E+02   0.332E+01 0.192E+01 -.192E+01
   0.143E+01 -.166E+02 -.134E+02   -.457E+01 0.147E+02 0.154E+02   0.309E+01 0.185E+01 -.192E+01
   0.111E+01 0.155E+02 0.116E+02   0.210E+01 -.136E+02 -.136E+02   -.316E+01 -.186E+01 0.196E+01
   -.170E+01 0.141E+02 0.118E+02   0.490E+01 -.121E+02 -.137E+02   -.315E+01 -.198E+01 0.189E+01
   0.142E+02 0.263E+02 0.185E+02   -.156E+02 -.258E+02 -.223E+02   0.133E+01 -.492E+00 0.374E+01
   -.186E+01 0.170E+02 0.114E+02   0.511E+01 -.152E+02 -.134E+02   -.320E+01 -.175E+01 0.197E+01
   -.354E+01 0.157E+02 0.124E+02   0.685E+01 -.136E+02 -.145E+02   -.326E+01 -.207E+01 0.199E+01
   -.136E+01 0.136E+02 0.962E+01   0.462E+01 -.117E+02 -.115E+02   -.321E+01 -.191E+01 0.181E+01
   -.488E+01 0.187E+02 0.178E+02   0.813E+01 -.166E+02 -.197E+02   -.320E+01 -.207E+01 0.190E+01
   -.276E+00 0.187E+02 0.120E+02   0.341E+01 -.167E+02 -.138E+02   -.308E+01 -.197E+01 0.177E+01
   0.631E+02 0.693E+02 -.138E+02   -.767E+02 -.838E+02 0.196E+02   0.110E+02 0.118E+02 -.472E+01
   0.639E+02 0.677E+02 -.214E+02   -.764E+02 -.804E+02 0.280E+02   0.102E+02 0.104E+02 -.536E+01
   0.641E+02 0.656E+02 -.197E+02   -.770E+02 -.784E+02 0.261E+02   0.105E+02 0.104E+02 -.523E+01
   0.654E+02 0.611E+02 -.193E+02   -.781E+02 -.738E+02 0.257E+02   0.103E+02 0.103E+02 -.520E+01
   -.158E+02 0.111E+03 -.346E+02   0.355E+01 -.127E+03 0.410E+02   0.101E+02 0.131E+02 -.516E+01
   0.635E+02 0.699E+02 -.193E+02   -.759E+02 -.831E+02 0.261E+02   0.100E+02 0.107E+02 -.548E+01
   0.646E+02 0.606E+02 -.246E+02   -.773E+02 -.730E+02 0.313E+02   0.103E+02 0.101E+02 -.541E+01
   0.640E+02 0.627E+02 -.207E+02   -.768E+02 -.754E+02 0.276E+02   0.103E+02 0.103E+02 -.564E+01
   -.657E+02 -.668E+02 0.173E+02   0.786E+02 0.797E+02 -.237E+02   -.105E+02 -.105E+02 0.519E+01
   -.644E+02 -.721E+02 0.163E+02   0.776E+02 0.844E+02 -.232E+02   -.106E+02 -.100E+02 0.560E+01
   -.659E+02 -.660E+02 0.208E+02   0.790E+02 0.790E+02 -.267E+02   -.106E+02 -.105E+02 0.477E+01
   -.616E+02 -.524E+02 0.156E+02   0.748E+02 0.645E+02 -.224E+02   -.106E+02 -.982E+01 0.551E+01
   -.624E+02 -.598E+02 0.217E+02   0.750E+02 0.722E+02 -.284E+02   -.101E+02 -.101E+02 0.545E+01
   -.638E+02 -.681E+02 0.241E+02   0.765E+02 0.811E+02 -.313E+02   -.102E+02 -.106E+02 0.586E+01
   -.618E+02 -.639E+02 0.228E+02   0.729E+02 0.767E+02 -.294E+02   -.896E+01 -.104E+02 0.537E+01
   -.669E+02 -.632E+02 0.188E+02   0.794E+02 0.762E+02 -.254E+02   -.102E+02 -.105E+02 0.533E+01
   -.386E+02 -.494E+02 -.790E+02   0.474E+02 0.587E+02 0.948E+02   -.717E+01 -.750E+01 -.128E+02
   -.181E+02 -.494E+02 -.103E+03   0.238E+02 0.571E+02 0.121E+03   -.462E+01 -.622E+01 -.150E+02
   -.283E+02 -.462E+02 -.817E+02   0.356E+02 0.541E+02 0.976E+02   -.586E+01 -.643E+01 -.129E+02
   -.291E+02 -.512E+02 -.904E+02   0.360E+02 0.593E+02 0.107E+03   -.563E+01 -.659E+01 -.134E+02
   -.299E+02 -.467E+02 -.883E+02   0.370E+02 0.548E+02 0.104E+03   -.575E+01 -.650E+01 -.130E+02
   -.325E+02 -.476E+02 -.894E+02   0.400E+02 0.551E+02 0.106E+03   -.605E+01 -.608E+01 -.131E+02
   -.324E+02 -.495E+02 -.863E+02   0.394E+02 0.575E+02 0.102E+03   -.568E+01 -.646E+01 -.131E+02
   -.327E+02 -.443E+02 -.863E+02   0.403E+02 0.521E+02 0.102E+03   -.613E+01 -.630E+01 -.128E+02
   0.346E+02 0.475E+02 0.886E+02   -.418E+02 -.555E+02 -.105E+03   0.584E+01 0.648E+01 0.133E+02
   0.307E+02 0.431E+02 0.839E+02   -.379E+02 -.509E+02 -.100E+03   0.586E+01 0.628E+01 0.130E+02
   0.394E+02 0.580E+02 0.956E+02   -.460E+02 -.710E+02 -.109E+03   0.531E+01 0.105E+02 0.107E+02
   0.318E+02 0.476E+02 0.873E+02   -.393E+02 -.553E+02 -.104E+03   0.610E+01 0.624E+01 0.132E+02
   0.256E+02 0.422E+02 0.877E+02   -.329E+02 -.499E+02 -.104E+03   0.594E+01 0.618E+01 0.129E+02
   0.307E+02 0.420E+02 0.800E+02   -.381E+02 -.497E+02 -.957E+02   0.594E+01 0.628E+01 0.127E+02
   0.253E+02 0.493E+02 0.928E+02   -.327E+02 -.573E+02 -.109E+03   0.594E+01 0.654E+01 0.128E+02
   0.302E+02 0.474E+02 0.867E+02   -.373E+02 -.553E+02 -.103E+03   0.575E+01 0.642E+01 0.130E+02
   -.104E+03 -.270E+01 0.107E+02   0.122E+03 0.549E+01 -.132E+02   -.145E+02 -.226E+01 0.192E+01
   -.492E+02 0.159E+02 -.739E+02   0.648E+02 -.202E+02 0.714E+02   -.127E+02 0.348E+01 0.208E+01
   -.102E+03 -.381E+01 0.115E+02   0.119E+03 0.608E+01 -.143E+02   -.142E+02 -.185E+01 0.226E+01
   -.999E+02 -.202E+01 0.650E+01   0.117E+03 0.393E+01 -.886E+01   -.141E+02 -.155E+01 0.189E+01
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 -----------------------------------------------------------------------------------------------
   -.114E+01 -.321E+01 0.440E+01   0.142E-12 0.103E-12 0.558E-12   0.159E+01 0.208E+01 -.378E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60811      2.76263      4.92453        -0.001108      0.006000     -0.006110
      1.61525     -1.00531     11.89881        -0.000267     -0.000223      0.001916
      2.01322     10.04300      4.98104        -0.002846      0.003592     -0.000280
     -0.17294      6.50464     11.86915        -0.000695     -0.000894      0.000082
     10.92135      2.64573      4.97661         0.001463     -0.000490      0.000221
      8.94922     -1.00334     11.84960        -0.000190     -0.000802      0.000436
      9.00688     10.07462      5.01880         0.001832      0.001330     -0.000387
      7.11744      6.52774     11.80007         0.000034     -0.001435      0.000603
     -0.09983      1.27843      1.86843         0.001390      0.000101     -0.000766
     -2.08373     -2.46229      8.83773         0.001112     -0.001078      0.000413
     -1.86348      8.61694      1.82950        -0.000650      0.002139      0.001025
     -3.85048      5.08415      8.78743         0.001398      0.000753     -0.000306
      7.30570      1.25221      1.88774         0.000923     -0.000399     -0.001471
      5.33019     -2.48259      8.89355        -0.000009     -0.004821      0.003414
      5.47631      8.72770      1.87652         0.000068     -0.000356      0.000359
      3.47550      5.08531      8.79601        -0.000377      0.000284     -0.000330
      1.87446     -5.24921     12.33890         0.001457     -0.002319      0.000698
      2.03257      5.94793      5.46557        -0.000204     -0.000191      0.000280
      0.05387      2.30142     12.34074        -0.000506      0.000563     -0.000050
     11.16654     -1.59439      5.45667        -0.000253     -0.000445     -0.000041
      9.18052     -5.23533     12.34157         0.001599     -0.001355      0.000999
      9.35939      5.93224      5.45963         0.000878     -0.000364      0.000686
      7.37634      2.28501     12.33964        -0.000850     -0.001863     -0.000568
     -0.29447      5.43625      1.40858        -0.000747     -0.000305     -0.000291
     -2.27737      1.81394      8.30103         0.002625      0.000031     -0.002486
     -2.11723     13.01729      1.35971        -0.002201      0.001985     -0.002591
     -4.09427      9.29945      8.31259        -0.000635     -0.000865      0.000477
      7.02212      5.43829      1.42557        -0.000907     -0.001255      0.001388
      5.04543      1.78332      8.30146        -0.000170     -0.002369     -0.001715
      5.22377     12.95612      1.41655        -0.000814     -0.001534      0.001783
      3.23972      9.32114      8.29437         0.001407     -0.000186      0.000176
      3.83198      5.40942      1.16493        -0.001193     -0.001352      0.001150
      1.84848      1.77438      8.05031        -0.002216      0.001860     -0.000014
      2.02262     12.89974      1.17796        -0.001639     -0.001094     -0.000009
      0.03738      9.30537      8.02204         0.003534      0.000850     -0.001942
     11.15879      5.38589      1.17393        -0.000546     -0.000923     -0.000412
      9.18691      1.74357      8.06506        -0.002349     -0.001011      0.002557
      9.33979     12.91134      1.16881        -0.001978     -0.001457      0.000865
      7.36594      9.24548      8.07510        -0.000567     -0.001017      0.001257
     -0.32171     -1.49492      5.75435        -0.001073      0.003137     -0.000661
     -2.27240     -5.17034     12.56255         0.000168      0.000563      0.001528
     -2.09528      5.98106      5.70403         0.004559      0.002044     -0.001840
     -4.07830      2.33368     12.58060        -0.000934     -0.000587     -0.002115
      7.13263     -1.53942      5.71831         0.003015     -0.001003      0.003454
      5.05750     -5.18144     12.58375         0.001846      0.000782      0.000979
      5.22945      5.98259      5.71715        -0.001156      0.000205      0.001793
      3.24516      2.34334     12.58593        -0.001386     -0.000254     -0.000123
      3.78757      2.45130      1.03518         0.000782     -0.002595     -0.000928
      1.71132     -1.22663      8.04199        -0.002306      0.001789      0.000978
      1.96466      9.92892      1.07315        -0.000869      0.002678     -0.001227
     -0.02141      6.30289      7.94886         0.000605      0.002642     -0.000268
     11.10633      2.40646      1.07911         0.001895      0.000238     -0.000820
      9.16617     -1.23918      7.97858         0.004679     -0.002108      0.001483
      9.30680      9.92681      1.07628        -0.000029      0.000418      0.001190
      7.31744      6.26852      7.95620        -0.000403     -0.001383     -0.000099
     -0.23107      1.47368      5.80867         0.009215      0.003711     -0.002253
     -2.21775     -2.19319     12.67145        -0.000148     -0.000369     -0.000275
     -2.05905      8.95649      5.81782         0.000557      0.004267     -0.002478
     -4.01701      5.31203     12.67238        -0.005520     -0.002991     -0.001758
      7.08812      1.44051      5.81680         0.000311     -0.006625     -0.001138
      5.09816     -2.20253     12.69140        -0.001811      0.000256      0.000470
      5.29994      8.96234      5.81157         0.003384     -0.000870     -0.004039
      3.29004      5.32319     12.67542        -0.002070     -0.001294      0.000501
      3.62240     -0.15475      2.65479        -0.003033     -0.001860     -0.001033
      1.63525     -3.85065      9.63498        -0.000791      0.000458      0.000735
      1.82782      7.31646      2.73496        -0.001729     -0.000599     -0.000001
     -0.14810      3.69860      9.61820         0.000963      0.001794     -0.000931
     10.95319     -0.20664      2.74383        -0.001807      0.000373      0.000316
      8.97513     -3.85489      9.63115        -0.000993      0.001420      0.003562
      9.16341      7.31214      2.73897        -0.000381     -0.000468     -0.000288
      7.18193      3.65686      9.62326         0.000787     -0.001613     -0.000835
     -0.09119      4.07167      4.13331         0.000807      0.002540     -0.000933
     -2.07289      0.42356     11.01452         0.000907     -0.000321     -0.000620
     -2.06262     11.53535      4.10056         0.003642      0.006972     -0.000030
     -3.87132      7.92584     11.02084        -0.000511     -0.001462      0.000063
      7.22216      4.05710      4.14927        -0.000346     -0.002069      0.000214
      5.23709      0.41300     11.02357        -0.001595     -0.001271     -0.000135
      5.48066     11.56117      4.12166         0.003048     -0.003337      0.000452
      3.45001      7.93560     11.01092         0.000323     -0.000080     -0.000186
     -1.82241     -1.98445      5.83889         0.000010      0.000833     -0.001627
     -3.79676     -5.61600     12.70988         0.000851     -0.000080      0.000436
     -3.62155      5.54577      5.83322        -0.000432      0.001621     -0.000910
     -5.60540      1.89371     12.71722        -0.001245     -0.002595     -0.002105
      5.61054     -2.03470      5.86994         0.000636      0.002027      0.005092
      3.53698     -5.64159     12.72569         0.000166     -0.002200     -0.000421
      3.69840      5.55238      5.84965         0.001114      0.000754     -0.000724
      1.71822      1.90668     12.73639        -0.001712     -0.000846      0.002108
      5.35935      5.84916      1.03749        -0.001311     -0.000669      0.001654
      3.38215      2.18028      7.91077         0.002615      0.000600     -0.000220
      3.54725     13.34147      1.06302        -0.002063     -0.001208     -0.000635
      1.57322      9.71611      7.88586        -0.001012     -0.000215      0.001428
     12.68672      5.82798      1.03206        -0.001094     -0.000996     -0.000893
     10.70693      2.19857      7.90612         0.000921      0.000984     -0.001683
     10.86571     13.36182      1.02536        -0.001009      0.002334     -0.000997
      8.89105      9.68979      7.93516        -0.001158     -0.001644      0.000673
      3.93061      1.38853      2.25477        -0.000208     -0.000665      0.000467
      1.82122     -2.25360      9.27886        -0.007180      0.000700      0.003666
      2.09110      8.88388      2.31106        -0.001407     -0.001117     -0.001891
      0.10250      5.27328      9.20067        -0.001449      0.001415     -0.000688
     11.22012      1.35877      2.31682        -0.000688     -0.002902      0.000417
      9.27290     -2.29197      9.20902         0.004351     -0.001926      0.004022
      9.42402      8.88144      2.31588        -0.000420     -0.000446      0.000191
      7.45058      5.21899      9.18747         0.001943     -0.001457     -0.000167
     -0.35315      2.50534      4.56325        -0.001759      0.001237     -0.000029
     -2.33866     -1.14376     11.43814        -0.000296      0.001159      0.000202
     -2.22878     10.00736      4.55962         0.005434      0.005609      0.000324
     -4.14330      6.36160     11.44443         0.000002     -0.000039     -0.000721
      6.95758      2.49056      4.58471        -0.000740     -0.001757      0.001097
      4.97279     -1.15186     11.45757        -0.003011      0.000156     -0.000729
      5.18700     10.00418      4.56594         0.001180     -0.002039      0.000800
      3.18019      6.37024     11.43768        -0.000597     -0.000265      0.000273
      5.05281      2.37966      0.09026         0.005538     -0.000800      0.001421
      2.97659     -1.42313      7.07867        -0.000832     -0.001700      0.004229
      3.22199      9.87544      0.10922        -0.002713      0.000331     -0.001583
      1.23942      6.22682      6.98891         0.001754      0.004261      0.001069
     12.36945      2.32147      0.12127         0.000803     -0.000525      0.000972
     10.40788     -1.33186      6.99839         0.006219     -0.001352      0.002625
     10.57458      9.84661      0.12423        -0.000330     -0.002111      0.000000
      8.57138      6.20922      6.98684         0.000162     -0.003037     -0.000098
     -1.48502      1.54602      6.77275        -0.002027      0.001940      0.002941
     -3.47382     -2.12322     13.63805         0.000034      0.000280     -0.001714
     -3.31153      9.04054      6.77478         0.001652      0.005845     -0.002581
     -5.28262      5.38471     13.62930        -0.002825     -0.001725     -0.005202
      5.81061      1.46779      6.76265        -0.000222     -0.005555     -0.001714
      3.84142     -2.13588     13.65571        -0.001843     -0.001609      0.001528
      4.03042      9.05857      6.76093        -0.000496     -0.000845      0.000266
      2.02736      5.40589     13.63390        -0.001581     -0.000069     -0.000099
      4.83567     -1.09480      2.13053        -0.002504     -0.000777     -0.002854
      2.88563     -4.65526      8.95681        -0.000984      0.006376     -0.001181
      3.05859      6.45378      2.11181        -0.001763     -0.002823      0.000244
      1.08753      2.84514      8.97592         0.002190      0.002313     -0.002337
     12.18328     -1.07989      2.12598        -0.001132     -0.000469      0.003413
     10.19640     -4.74202      9.01771         0.000645     -0.003473      0.001343
     10.39939      6.44639      2.11945         0.000218     -0.000487      0.000891
      8.41781      2.78190      9.02131         0.003140     -0.002390      0.002207
     -1.32145      4.94390      4.75018        -0.000097      0.005031     -0.002638
     -3.30746      1.28486     11.63869         0.000935     -0.000388     -0.001226
      0.50067     -2.55071      4.82938        -0.001513      0.003282     -0.002496
     -5.10107      8.80797     11.62803         0.001339     -0.000850     -0.002813
      5.98854      4.92385      4.77191         0.000415     -0.001829      0.000438
      4.00828      1.28911     11.63877        -0.001676     -0.000052     -0.001329
      4.27961     12.46000      4.75699        -0.000313     -0.004213      0.000529
      2.22835      8.81341     11.63353         0.003023      0.003133     -0.000673
      3.64469     -0.16595      4.26886        -0.005982     -0.003924     -0.002027
      1.75192     -3.92499     11.22190         0.001380     -0.001623     -0.001255
      1.91718      7.27558      4.33519        -0.000646      0.000708     -0.000373
     -0.05445      3.63364     11.21482         0.001346      0.001959      0.000528
     11.03305     -0.26019      4.34281        -0.002403      0.000191      0.001084
      9.04234     -3.89864     11.22836        -0.001624     -0.001367     -0.000062
      9.24438      7.26646      4.33833        -0.000738     -0.001469      0.001485
      7.24741      3.61969     11.22220        -0.002752     -0.002365     -0.000555
     -0.16999      4.10935      2.53502         0.001588      0.001052     -0.000611
     -2.15310      0.47772      9.41655        -0.000245     -0.000130     -0.001066
     -1.96401     11.70086      2.54036         0.002696      0.006572      0.001193
     -3.94911      7.96594      9.42242         0.000016     -0.000441     -0.000872
      7.13329      4.10550      2.55107        -0.002402     -0.000665      0.000103
      5.15247      0.44923      9.42283        -0.001318     -0.000883      0.000723
      5.37596     11.61214      2.52711         0.000101      0.000519     -0.000585
      3.35947      7.98891      9.41197         0.000973      0.000892     -0.000725
      3.67010      3.90294      1.75418         0.000534     -0.000840      0.000356
      1.67071      0.26894      8.65270        -0.000297      0.000217     -0.001294
      1.84222     11.39773      1.77338        -0.001964     -0.000686      0.000454
     -0.15459      7.79635      8.58899        -0.001054      0.003555      0.002288
     11.00270      3.87936      1.76415         0.000988     -0.000548      0.000008
      9.05702      0.23320      8.65534         0.004855     -0.000122      0.001290
      9.21144     11.40249      1.76166         0.000744      0.000007      0.000078
      7.20337      7.73644      8.65263        -0.000673     -0.001419     -0.000612
     -0.12637     -0.01241      5.14072        -0.002011      0.003297     -0.000978
     -2.11335     -3.66206     11.97401        -0.000145      0.000715     -0.001378
     -1.92459      7.49945      5.12770        -0.002296      0.004438     -0.002846
     -3.90758      3.84058     11.99438        -0.003045     -0.000124     -0.001541
      7.21546     -0.03262      5.12518         0.003579      0.001309      0.000907
      5.20531     -3.67179     11.99584        -0.000364     -0.000095     -0.000284
      5.39865      7.48996      5.13152         0.001841     -0.001466      0.002423
      3.40177      3.84990     11.99473        -0.001810     -0.000789     -0.000192
      1.31413      4.53947      4.72761        -0.001843      0.000342      0.000529
     -0.66969      0.89193     11.61141         0.000989      0.000621     -0.001052
     -0.50004     11.96306      4.63481        -0.000509      0.008521      0.008101
     -2.46467      8.37952     11.62139         0.001025     -0.000202      0.001216
      8.62992      4.52349      4.73518         0.000726     -0.001821      0.001084
      6.64573      0.87980     11.60859        -0.000494      0.000570     -0.000275
      6.88915     12.01349      4.71561         0.000650      0.001293      0.001658
      4.86076      8.39472     11.59890         0.000664     -0.002918     -0.000667
      2.21094     -0.62000      2.08859        -0.001871      0.005434     -0.009215
      0.23991     -4.33138      9.03449        -0.000846     -0.001098      0.002552
      0.41981      6.84845      2.14862        -0.001332      0.000052      0.000039
     -1.55253      3.22381      9.02962         0.000419      0.000339      0.000554
      9.54660     -0.67371      2.15385        -0.001430     -0.000450      0.000053
      7.56633     -4.30369      9.02531         0.000819     -0.000192      0.000782
      7.75713      6.84440      2.15128        -0.001096     -0.000416      0.000026
      5.78293      3.18821      9.01516         0.003723     -0.003207     -0.005045
      1.17550      1.77201      6.56756        -0.001444      0.000870     -0.002192
     -0.81829     -1.88342     13.44293         0.001018     -0.002034      0.000919
     -0.65794      9.36311      6.53625         0.001957     -0.000717     -0.000303
     -2.62803      5.62758     13.45888        -0.001511     -0.002681      0.000210
      8.47543      1.75607      6.59782        -0.000468      0.001875      0.002676
      6.49993     -1.89533     13.45698        -0.000789      0.000646      0.001829
      6.69106      9.27252      6.58961         0.000275     -0.001349      0.001100
      4.68489      5.62942     13.45393        -0.002632     -0.000942      0.001838
      2.38714      2.12654      0.28129         0.003934      0.000328      0.000083
      0.33603     -1.52626      7.23795        -0.001082      0.002873     -0.000755
      0.56450      9.61541      0.30799        -0.002068      0.000199     -0.000926
     -1.41498      5.96419      7.18146         0.001087      0.003883     -0.002231
      9.70929      2.10423      0.30501        -0.000143      0.000387     -0.001414
      7.77281     -1.54822      7.20330         0.005994     -0.002587      0.000634
      7.90994      9.62647      0.30260         0.000382      0.000124     -0.000001
      5.91405      5.95830      7.19401        -0.000296     -0.004301      0.002023
      3.93197     -1.40834      5.54342         0.003266      0.005793      0.004800
 -----------------------------------------------------------------------------------
    total drift:                                0.005603     -0.004140      0.037007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80813592 eV

  energy  without entropy=    -2095.80813592  energy(sigma->0) =    -2095.80813592

 d Force = 0.4280266E-04[ 0.191E-04, 0.665E-04]  d Energy = 0.4513523E-04-0.233E-05
 d Force =-0.4841592E-01[-0.485E-01,-0.484E-01]  d Ewald  =-0.4841592E-01-0.225E-09


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


    POTLOK:  cpu time      2.8704: real time      2.8826


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1930
 eigenvalue spectrum of G is  0.1930


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


    WAVPRE:  cpu time      0.0201: real time      0.0415
    FEWALD:  cpu time      0.0134: real time      0.0135

 real space projection operators:
  total allocation   :      20740.97 KBytes
  max/ min on nodes  :       1240.36        469.77

    ORTHCH:  cpu time      0.5785: real time      0.5812
    POTLOK:  cpu time      2.8762: real time      2.8885
    EDDIAG:  cpu time    273.6670: real time    274.9560
    CHARGE:  cpu time      0.1659: real time      0.1667
 writing wavefunctions
     LOOP+:  cpu time   4763.3948: real time   4793.1126


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




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


    POTLOK:  cpu time      0.1987: real time      0.2002
    SETDIJ:  cpu time      2.6818: real time      2.6936
    TRIAL :  cpu time    277.3349: real time    278.7155
    CORREC:  cpu time    277.5579: real time    278.9194
    CHARGE:  cpu time      0.1624: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time    557.9491: real time    560.7055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2427571E-02  (-0.2029378E-02)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134788 magnetization       3.8415961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.74568427
  -exchange      EXHF   =      4801.95658898
  -V(xc)+E(xc)   XCENC  =      1967.21911752
  PAW double counting   =    319004.64915895  -318127.12654890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75556902
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80570764 eV

  energy without entropy =    -2095.80570764  energy(sigma->0) =    -2095.80570764
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1831: real time      0.1840
    SETDIJ:  cpu time      2.6762: real time      2.6881
    TRIAL :  cpu time    274.4176: real time    275.7212
    CORREC:  cpu time    317.5398: real time    319.1034
    CHARGE:  cpu time      1.2267: real time      1.2322
    --------------------------------------------
      LOOP:  cpu time    596.0442: real time    598.9425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029369E-02  (-0.3857313E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0135200 magnetization       3.8415836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.75430420
  -exchange      EXHF   =      4801.95554286
  -V(xc)+E(xc)   XCENC  =      1967.21881223
  PAW double counting   =    319003.48011724  -318125.95765272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74748151
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80773701 eV

  energy without entropy =    -2095.80773701  energy(sigma->0) =    -2095.80773701
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1917: real time      0.1927
    SETDIJ:  cpu time      2.6812: real time      2.6915
    TRIAL :  cpu time    276.8868: real time    278.2069
    CORREC:  cpu time    278.0314: real time    279.4575
    CHARGE:  cpu time      0.1648: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time    558.0002: real time    560.7712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3857310E-03  (-0.7041325E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0135453 magnetization       3.8416080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.76666003
  -exchange      EXHF   =      4801.95659846
  -V(xc)+E(xc)   XCENC  =      1967.21923939
  PAW double counting   =    319004.64560849  -318127.12239952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73773862
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80812274 eV

  energy without entropy =    -2095.80812274  energy(sigma->0) =    -2095.80812274
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1833: real time      0.1842
    SETDIJ:  cpu time      2.6700: real time      2.6824
    TRIAL :  cpu time    276.9769: real time    278.2821
    CORREC:  cpu time    278.0141: real time    279.4046
    CHARGE:  cpu time      0.1646: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time    558.0100: real time    560.7259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7040909E-04  (-0.1627588E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0135301 magnetization       3.8416243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.76381332
  -exchange      EXHF   =      4801.95664637
  -V(xc)+E(xc)   XCENC  =      1967.21920880
  PAW double counting   =    319004.96379304  -318127.44080381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74045334
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80819315 eV

  energy without entropy =    -2095.80819315  energy(sigma->0) =    -2095.80819315
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2001: real time      0.2013
    SETDIJ:  cpu time      2.6779: real time      2.6888
    TRIAL :  cpu time    277.1983: real time    278.4920
    CORREC:  cpu time    278.1461: real time    279.4722
    CHARGE:  cpu time      0.1647: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time    558.3883: real time    561.0240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1627797E-04  (-0.4516845E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0135221 magnetization       3.8416275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.76489347
  -exchange      EXHF   =      4801.95693274
  -V(xc)+E(xc)   XCENC  =      1967.21930043
  PAW double counting   =    319004.59661007  -318127.07359492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73979338
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80820943 eV

  energy without entropy =    -2095.80820943  energy(sigma->0) =    -2095.80820943
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1824: real time      0.1835
    SETDIJ:  cpu time      2.6761: real time      2.6861
    TRIAL :  cpu time    277.0620: real time    278.4477
    CORREC:  cpu time    277.7328: real time    279.0335
    CHARGE:  cpu time      0.1641: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time    557.8185: real time    560.5280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4517084E-05  (-0.1437926E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0135255 magnetization       3.8416267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.76281429
  -exchange      EXHF   =      4801.95686533
  -V(xc)+E(xc)   XCENC  =      1967.21924761
  PAW double counting   =    319004.31849907  -318126.79546284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74177793
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80821395 eV

  energy without entropy =    -2095.80821395  energy(sigma->0) =    -2095.80821395
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1848: real time      0.1858
    SETDIJ:  cpu time      2.6705: real time      2.6809
    TRIAL :  cpu time    293.1404: real time    294.5887
    CORREC:  cpu time    280.4732: real time    281.8045
    CHARGE:  cpu time      0.1671: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time    576.6372: real time    579.4380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1438080E-05  (-0.5933166E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0135267 magnetization       3.8416264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.76316653
  -exchange      EXHF   =      4801.95693212
  -V(xc)+E(xc)   XCENC  =      1967.21926957
  PAW double counting   =    319004.30324952  -318126.78025129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74147788
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80821539 eV

  energy without entropy =    -2095.80821539  energy(sigma->0) =    -2095.80821539
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1992: real time      0.2005
    SETDIJ:  cpu time      2.6752: real time      2.6853
    TRIAL :  cpu time    278.6384: real time    279.9825
    CORREC:  cpu time    279.0780: real time    280.4019
    EDDIAG:  cpu time    276.8384: real time    278.1579
    CHARGE:  cpu time      0.1721: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    837.6025: real time    841.6141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5933307E-06  (-0.2696823E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0135238 magnetization       3.8416272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.78048999
  -Hartree energ DENC   =    -27090.76446231
  -exchange      EXHF   =      4801.95705573
  -V(xc)+E(xc)   XCENC  =      1967.21932287
  PAW double counting   =    319004.38159257  -318126.85861886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74034000
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80821598 eV

  energy without entropy =    -2095.80821598  energy(sigma->0) =    -2095.80821598
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9509


 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  -5.2621       2  -5.0758       3  -5.3611       4  -5.0956       5  -5.1310
       6  -5.1147       7  -5.2074       8  -5.1459       9  -5.1567      10  -5.1599
      11  -5.3115      12  -5.0881      13  -5.1556      14  -5.2602      15  -5.1190
      16  -5.1332      17 -70.6341      18 -70.7548      19 -70.6935      20 -70.7533
      21 -70.7035      22 -70.7077      23 -70.6921      24 -70.7334      25 -70.6866
      26 -71.1070      27 -70.7609      28 -70.6994      29 -70.7414      30 -70.7496
      31 -70.8154      32 -81.9543      33 -82.0570      34 -82.0767      35 -82.1318
      36 -81.9642      37 -81.9641      38 -82.0104      39 -82.0024      40 -82.3113
      41 -81.9620      42 -82.0255      43 -81.9479      44 -82.1587      45 -81.9411
      46 -81.9851      47 -81.9340      48 -81.9593      49 -82.2702      50 -81.9810
      51 -81.9925      52 -81.9488      53 -81.9782      54 -81.9606      55 -81.9450
      56 -82.0241      57 -81.9418      58 -82.3287      59 -82.0041      60 -82.0493
      61 -81.9294      62 -82.0439      63 -81.9361      64 -81.9672      65 -81.6647
      66 -81.6531      67 -81.6212      68 -81.6209      69 -81.6481      70 -81.6143
      71 -81.5895      72 -81.6493      73 -81.5611      74 -82.9753      75 -81.6094
      76 -81.6332      77 -81.5984      78 -81.7032      79 -81.5999      80 -63.5658
      81 -63.3889      82 -63.4119      83 -63.3864      84 -64.0394      85 -63.3797
      86 -63.4305      87 -63.3540      88 -63.3863      89 -63.4464      90 -63.4527
      91 -63.5148      92 -63.4149      93 -63.3718      94 -63.5557      95 -63.4429
      96 -64.4183      97 -64.3844      98 -64.2645      99 -64.2255     100 -64.2221
     101 -64.2660     102 -64.2287     103 -64.2045     104 -64.2707     105 -64.1870
     106 -65.1184     107 -64.2333     108 -64.2670     109 -64.2076     110 -64.3399
     111 -64.2026     112 -63.3055     113 -64.1668     114 -63.3017     115 -63.3256
     116 -63.3059     117 -63.3546     118 -63.3038     119 -63.2951     120 -63.3274
     121 -63.2992     122 -63.5092     123 -63.4583     124 -63.4098     125 -63.2678
     126 -63.4182     127 -63.2907     128 -64.3793     129 -64.2226     130 -64.1293
     131 -64.1528     132 -64.1287     133 -64.1496     134 -64.1182     135 -64.0888
     136 -64.1509     137 -64.0712     138 -65.0131     139 -64.1077     140 -64.1348
     141 -64.0806     142 -64.2860     143 -64.0878     144 -64.0098     145 -63.0752
     146 -63.1533     147 -63.0579     148 -63.1089     149 -63.0753     150 -63.0926
     151 -63.0511     152 -63.1110     153 -63.0330     154 -64.3091     155 -63.0866
     156 -63.0815     157 -63.0879     158 -63.1509     159 -63.0948     160 -64.1398
     161 -64.3414     162 -64.1974     163 -64.1874     164 -64.1022     165 -64.1371
     166 -64.1478     167 -64.1295     168 -64.3156     169 -64.1021     170 -64.3133
     171 -64.1260     172 -64.2777     173 -64.1022     174 -64.1608     175 -64.0775
     176 -63.1194     177 -63.0212     178 -66.9588     179 -63.0750     180 -63.0771
     181 -63.0463     182 -63.1684     183 -63.0587     184 -63.4332     185 -63.1363
     186 -63.1195     187 -63.0473     188 -63.0747     189 -63.1408     190 -63.0566
     191 -63.0822     192 -64.2698     193 -64.1881     194 -64.4632     195 -64.2673
     196 -64.2402     197 -64.1691     198 -64.2872     199 -64.2011     200 -64.2136
     201 -64.5246     202 -64.2072     203 -64.2111     204 -64.1877     205 -64.3180
     206 -64.1818     207 -64.1939     208 -42.8629



 E-fermi :  -1.5096     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5095794148

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7553      1.00000
      2     -23.8548      1.00000
      3     -23.7339      1.00000
      4     -23.7227      1.00000
      5     -23.6974      1.00000
      6     -23.6181      1.00000
      7     -23.5658      1.00000
      8     -23.5337      1.00000
      9     -23.4842      1.00000
     10     -23.4755      1.00000
     11     -23.3458      1.00000
     12     -23.3325      1.00000
     13     -23.2876      1.00000
     14     -23.2375      1.00000
     15     -23.2108      1.00000
     16     -23.2039      1.00000
     17     -23.1877      1.00000
     18     -23.1581      1.00000
     19     -23.0657      1.00000
     20     -23.0304      1.00000
     21     -22.9926      1.00000
     22     -22.9822      1.00000
     23     -22.9626      1.00000
     24     -22.9408      1.00000
     25     -22.9348      1.00000
     26     -22.9153      1.00000
     27     -22.9059      1.00000
     28     -22.8772      1.00000
     29     -22.8594      1.00000
     30     -22.7050      1.00000
     31     -22.6005      1.00000
     32     -22.5842      1.00000
     33     -22.5492      1.00000
     34     -22.4669      1.00000
     35     -22.4550      1.00000
     36     -22.3769      1.00000
     37     -22.3622      1.00000
     38     -22.3280      1.00000
     39     -22.3034      1.00000
     40     -22.2843      1.00000
     41     -22.2739      1.00000
     42     -22.2674      1.00000
     43     -22.2594      1.00000
     44     -22.2223      1.00000
     45     -22.1938      1.00000
     46     -22.1277      1.00000
     47     -22.1142      1.00000
     48     -21.9637      1.00000
     49     -21.9034      1.00000
     50     -21.8800      1.00000
     51     -21.8634      1.00000
     52     -21.8536      1.00000
     53     -21.8525      1.00000
     54     -21.8457      1.00000
     55     -21.7982      1.00000
     56     -21.7970      1.00000
     57     -21.7749      1.00000
     58     -21.7679      1.00000
     59     -21.7622      1.00000
     60     -21.7541      1.00000
     61     -21.7496      1.00000
     62     -21.7480      1.00000
     63     -21.7429      1.00000
     64     -21.7346      1.00000
     65     -21.7273      1.00000
     66     -21.7202      1.00000
     67     -21.7136      1.00000
     68     -21.7060      1.00000
     69     -21.6720      1.00000
     70     -21.6189      1.00000
     71     -21.4930      1.00000
     72     -21.4849      1.00000
     73     -21.4624      1.00000
     74     -21.4165      1.00000
     75     -21.4060      1.00000
     76     -21.3826      1.00000
     77     -21.3653      1.00000
     78     -21.3490      1.00000
     79     -21.3308      1.00000
     80     -21.3202      1.00000
     81     -21.3029      1.00000
     82     -21.2948      1.00000
     83     -21.2770      1.00000
     84     -21.2624      1.00000
     85     -21.2011      1.00000
     86     -21.1659      1.00000
     87     -21.1025      1.00000
     88     -21.0847      1.00000
     89     -21.0801      1.00000
     90     -21.0741      1.00000
     91     -21.0578      1.00000
     92     -21.0471      1.00000
     93     -21.0362      1.00000
     94     -21.0035      1.00000
     95     -20.9996      1.00000
     96     -20.9881      1.00000
     97     -20.9812      1.00000
     98     -20.9617      1.00000
     99     -20.9603      1.00000
    100     -20.9415      1.00000
    101     -20.9339      1.00000
    102     -20.9273      1.00000
    103     -20.9174      1.00000
    104     -20.9086      1.00000
    105     -20.9030      1.00000
    106     -20.8961      1.00000
    107     -20.8860      1.00000
    108     -20.8732      1.00000
    109     -20.8706      1.00000
    110     -20.8671      1.00000
    111     -20.8609      1.00000
    112     -20.8563      1.00000
    113     -20.8251      1.00000
    114     -20.8161      1.00000
    115     -20.7330      1.00000
    116     -20.7177      1.00000
    117     -20.7114      1.00000
    118     -20.6917      1.00000
    119     -20.6677      1.00000
    120     -20.6587      1.00000
    121     -20.6346      1.00000
    122     -20.5481      1.00000
    123     -20.5430      1.00000
    124     -20.5293      1.00000
    125     -20.5099      1.00000
    126     -20.4958      1.00000
    127     -20.4842      1.00000
    128     -20.4566      1.00000
    129     -13.6554      1.00000
    130     -13.6056      1.00000
    131     -13.5944      1.00000
    132     -13.5887      1.00000
    133     -13.5624      1.00000
    134     -13.5420      1.00000
    135     -13.5351      1.00000
    136     -13.5218      1.00000
    137     -13.5109      1.00000
    138     -13.5103      1.00000
    139     -13.5082      1.00000
    140     -13.4784      1.00000
    141     -13.4684      1.00000
    142     -13.4649      1.00000
    143     -13.4408      1.00000
    144     -13.4399      1.00000
    145     -13.4355      1.00000
    146     -13.4296      1.00000
    147     -13.4136      1.00000
    148     -13.4124      1.00000
    149     -13.4111      1.00000
    150     -13.4105      1.00000
    151     -13.4088      1.00000
    152     -13.4067      1.00000
    153     -13.4004      1.00000
    154     -13.3955      1.00000
    155     -13.3943      1.00000
    156     -13.3825      1.00000
    157     -13.3820      1.00000
    158     -13.3769      1.00000
    159     -13.3759      1.00000
    160     -13.3701      1.00000
    161     -13.3681      1.00000
    162     -13.3652      1.00000
    163     -13.3635      1.00000
    164     -13.3554      1.00000
    165     -13.3549      1.00000
    166     -13.3542      1.00000
    167     -13.3456      1.00000
    168     -13.3415      1.00000
    169     -13.3370      1.00000
    170     -13.3356      1.00000
    171     -13.3350      1.00000
    172     -13.3237      1.00000
    173     -13.3173      1.00000
    174     -13.3014      1.00000
    175     -13.2927      1.00000
    176     -13.2836      1.00000
    177     -11.7513      1.00000
    178     -11.4755      1.00000
    179     -11.4038      1.00000
    180     -11.2898      1.00000
    181     -11.1300      1.00000
    182     -11.0517      1.00000
    183     -10.8973      1.00000
    184     -10.8794      1.00000
    185     -10.7972      1.00000
    186     -10.7482      1.00000
    187     -10.7318      1.00000
    188     -10.6742      1.00000
    189     -10.6175      1.00000
    190     -10.5967      1.00000
    191     -10.5676      1.00000
    192     -10.4717      1.00000
    193     -10.3259      1.00000
    194     -10.1876      1.00000
    195     -10.1446      1.00000
    196     -10.0965      1.00000
    197     -10.0814      1.00000
    198     -10.0099      1.00000
    199     -10.0032      1.00000
    200      -9.9524      1.00000
    201      -9.8755      1.00000
    202      -9.8467      1.00000
    203      -9.8268      1.00000
    204      -9.7599      1.00000
    205      -9.7029      1.00000
    206      -9.6155      1.00000
    207      -9.5152      1.00000
    208      -9.3495      1.00000
    209      -9.2950      1.00000
    210      -9.2164      1.00000
    211      -9.0610      1.00000
    212      -8.9763      1.00000
    213      -8.9111      1.00000
    214      -8.8717      1.00000
    215      -8.8387      1.00000
    216      -8.8248      1.00000
    217      -8.8135      1.00000
    218      -8.7798      1.00000
    219      -8.7552      1.00000
    220      -8.7534      1.00000
    221      -8.6396      1.00000
    222      -8.5632      1.00000
    223      -8.5183      1.00000
    224      -8.4095      1.00000
    225      -8.3656      1.00000
    226      -8.2506      1.00000
    227      -8.2271      1.00000
    228      -8.1774      1.00000
    229      -8.1352      1.00000
    230      -8.0738      1.00000
    231      -8.0162      1.00000
    232      -7.9759      1.00000
    233      -7.9620      1.00000
    234      -7.9255      1.00000
    235      -7.9078      1.00000
    236      -7.8981      1.00000
    237      -7.8901      1.00000
    238      -7.8639      1.00000
    239      -7.8491      1.00000
    240      -7.8189      1.00000
    241      -7.8113      1.00000
    242      -7.8086      1.00000
    243      -7.7838      1.00000
    244      -7.7511      1.00000
    245      -7.7301      1.00000
    246      -7.7084      1.00000
    247      -7.6851      1.00000
    248      -7.6610      1.00000
    249      -7.6524      1.00000
    250      -7.6339      1.00000
    251      -7.5711      1.00000
    252      -7.5190      1.00000
    253      -7.5069      1.00000
    254      -7.4953      1.00000
    255      -7.4744      1.00000
    256      -7.4397      1.00000
    257      -7.4319      1.00000
    258      -7.3838      1.00000
    259      -7.3496      1.00000
    260      -7.3143      1.00000
    261      -7.2912      1.00000
    262      -7.2582      1.00000
    263      -7.0114      1.00000
    264      -6.8940      1.00000
    265      -6.8663      1.00000
    266      -6.8259      1.00000
    267      -6.7730      1.00000
    268      -6.7617      1.00000
    269      -6.7426      1.00000
    270      -6.7381      1.00000
    271      -6.7050      1.00000
    272      -6.7000      1.00000
    273      -6.6929      1.00000
    274      -6.6759      1.00000
    275      -6.6462      1.00000
    276      -6.6278      1.00000
    277      -6.6012      1.00000
    278      -6.5835      1.00000
    279      -6.5699      1.00000
    280      -6.5359      1.00000
    281      -6.5232      1.00000
    282      -6.5017      1.00000
    283      -6.4681      1.00000
    284      -6.4398      1.00000
    285      -6.4247      1.00000
    286      -6.3750      1.00000
    287      -6.3664      1.00000
    288      -6.3651      1.00000
    289      -6.3469      1.00000
    290      -6.3366      1.00000
    291      -6.3115      1.00000
    292      -6.2820      1.00000
    293      -6.2674      1.00000
    294      -6.2440      1.00000
    295      -6.2318      1.00000
    296      -6.2107      1.00000
    297      -6.2022      1.00000
    298      -6.1962      1.00000
    299      -6.1845      1.00000
    300      -6.1417      1.00000
    301      -6.1122      1.00000
    302      -6.1082      1.00000
    303      -6.0876      1.00000
    304      -6.0702      1.00000
    305      -6.0422      1.00000
    306      -6.0289      1.00000
    307      -6.0215      1.00000
    308      -6.0040      1.00000
    309      -5.9924      1.00000
    310      -5.9710      1.00000
    311      -5.9424      1.00000
    312      -5.8619      1.00000
    313      -5.8391      1.00000
    314      -5.7865      1.00000
    315      -5.7471      1.00000
    316      -5.7336      1.00000
    317      -5.7125      1.00000
    318      -5.6671      1.00000
    319      -5.6364      1.00000
    320      -5.5967      1.00000
    321      -5.5079      1.00000
    322      -5.4708      1.00000
    323      -5.4453      1.00000
    324      -5.4065      1.00000
    325      -5.3699      1.00000
    326      -5.3565      1.00000
    327      -5.3387      1.00000
    328      -5.3186      1.00000
    329      -5.3030      1.00000
    330      -5.2946      1.00000
    331      -5.2795      1.00000
    332      -5.2621      1.00000
    333      -5.2485      1.00000
    334      -5.2160      1.00000
    335      -5.2008      1.00000
    336      -5.1797      1.00000
    337      -5.1496      1.00000
    338      -5.1265      1.00000
    339      -5.1000      1.00000
    340      -5.0814      1.00000
    341      -5.0492      1.00000
    342      -5.0394      1.00000
    343      -4.9922      1.00000
    344      -4.9666      1.00000
    345      -4.9644      1.00000
    346      -4.9374      1.00000
    347      -4.9301      1.00000
    348      -4.9146      1.00000
    349      -4.9025      1.00000
    350      -4.8844      1.00000
    351      -4.8733      1.00000
    352      -4.8603      1.00000
    353      -4.8415      1.00000
    354      -4.8074      1.00000
    355      -4.7954      1.00000
    356      -4.7832      1.00000
    357      -4.7658      1.00000
    358      -4.7535      1.00000
    359      -4.7391      1.00000
    360      -4.7302      1.00000
    361      -4.7070      1.00000
    362      -4.7041      1.00000
    363      -4.6948      1.00000
    364      -4.6696      1.00000
    365      -4.6580      1.00000
    366      -4.6452      1.00000
    367      -4.6336      1.00000
    368      -4.6193      1.00000
    369      -4.6022      1.00000
    370      -4.5813      1.00000
    371      -4.5708      1.00000
    372      -4.5613      1.00000
    373      -4.5547      1.00000
    374      -4.5469      1.00000
    375      -4.5236      1.00000
    376      -4.5149      1.00000
    377      -4.4973      1.00000
    378      -4.4894      1.00000
    379      -4.4587      1.00000
    380      -4.4463      1.00000
    381      -4.4392      1.00000
    382      -4.4259      1.00000
    383      -4.4234      1.00000
    384      -4.4086      1.00000
    385      -4.4010      1.00000
    386      -4.3968      1.00000
    387      -4.3799      1.00000
    388      -4.3677      1.00000
    389      -4.3634      1.00000
    390      -4.3473      1.00000
    391      -4.3354      1.00000
    392      -4.3134      1.00000
    393      -4.2976      1.00000
    394      -4.2873      1.00000
    395      -4.2725      1.00000
    396      -4.2496      1.00000
    397      -4.2362      1.00000
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    400      -4.1844      1.00000
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    403      -4.1394      1.00000
    404      -4.1111      1.00000
    405      -4.1022      1.00000
    406      -4.0961      1.00000
    407      -4.0750      1.00000
    408      -4.0562      1.00000
    409      -4.0342      1.00000
    410      -4.0139      1.00000
    411      -4.0114      1.00000
    412      -3.9907      1.00000
    413      -3.9620      1.00000
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    575       7.4503      0.00000
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    579       7.9449      0.00000
    580       8.1857      0.00000
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    582       8.3425      0.00000
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    610       9.3205      0.00000
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    613       9.3893      0.00000
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    616       9.4402      0.00000
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    619       9.4898      0.00000
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    632       9.7881      0.00000
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    644       9.9851      0.00000
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    670      10.5359      0.00000
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    678      10.7028      0.00000
    679      10.7337      0.00000
    680      10.7625      0.00000
 Fermi energy:        -1.5095794148

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0750      1.00000
      2     -23.7401      1.00000
      3     -23.7114      1.00000
      4     -23.6903      1.00000
      5     -23.6182      1.00000
      6     -23.5901      1.00000
      7     -23.5591      1.00000
      8     -23.5327      1.00000
      9     -23.4783      1.00000
     10     -23.3275      1.00000
     11     -23.3122      1.00000
     12     -23.2801      1.00000
     13     -23.2347      1.00000
     14     -23.2087      1.00000
     15     -23.2029      1.00000
     16     -23.1805      1.00000
     17     -23.1578      1.00000
     18     -23.0844      1.00000
     19     -23.0196      1.00000
     20     -22.9854      1.00000
     21     -22.9737      1.00000
     22     -22.9544      1.00000
     23     -22.9399      1.00000
     24     -22.9306      1.00000
     25     -22.9152      1.00000
     26     -22.9056      1.00000
     27     -22.8772      1.00000
     28     -22.8594      1.00000
     29     -22.7586      1.00000
     30     -22.5876      1.00000
     31     -22.5598      1.00000
     32     -22.5405      1.00000
     33     -22.4666      1.00000
     34     -22.4563      1.00000
     35     -22.3774      1.00000
     36     -22.3596      1.00000
     37     -22.3192      1.00000
     38     -22.3014      1.00000
     39     -22.2792      1.00000
     40     -22.2718      1.00000
     41     -22.2585      1.00000
     42     -22.2485      1.00000
     43     -22.2219      1.00000
     44     -22.1921      1.00000
     45     -22.1187      1.00000
     46     -22.1013      1.00000
     47     -21.9591      1.00000
     48     -21.9002      1.00000
     49     -21.8778      1.00000
     50     -21.8595      1.00000
     51     -21.8514      1.00000
     52     -21.8451      1.00000
     53     -21.7979      1.00000
     54     -21.7969      1.00000
     55     -21.7749      1.00000
     56     -21.7678      1.00000
     57     -21.7623      1.00000
     58     -21.7541      1.00000
     59     -21.7497      1.00000
     60     -21.7488      1.00000
     61     -21.7429      1.00000
     62     -21.7346      1.00000
     63     -21.7276      1.00000
     64     -21.7201      1.00000
     65     -21.7136      1.00000
     66     -21.6738      1.00000
     67     -21.6675      1.00000
     68     -21.5130      1.00000
     69     -21.4995      1.00000
     70     -21.4726      1.00000
     71     -21.4303      1.00000
     72     -21.4154      1.00000
     73     -21.4024      1.00000
     74     -21.3736      1.00000
     75     -21.3580      1.00000
     76     -21.3375      1.00000
     77     -21.3221      1.00000
     78     -21.3063      1.00000
     79     -21.3018      1.00000
     80     -21.2962      1.00000
     81     -21.2768      1.00000
     82     -21.2694      1.00000
     83     -21.2577      1.00000
     84     -21.2375      1.00000
     85     -21.1682      1.00000
     86     -21.1440      1.00000
     87     -21.0883      1.00000
     88     -21.0797      1.00000
     89     -21.0738      1.00000
     90     -21.0649      1.00000
     91     -21.0553      1.00000
     92     -21.0360      1.00000
     93     -21.0028      1.00000
     94     -20.9988      1.00000
     95     -20.9873      1.00000
     96     -20.9813      1.00000
     97     -20.9622      1.00000
     98     -20.9584      1.00000
     99     -20.9552      1.00000
    100     -20.9373      1.00000
    101     -20.9291      1.00000
    102     -20.9209      1.00000
    103     -20.9161      1.00000
    104     -20.9084      1.00000
    105     -20.9003      1.00000
    106     -20.8942      1.00000
    107     -20.8860      1.00000
    108     -20.8732      1.00000
    109     -20.8704      1.00000
    110     -20.8663      1.00000
    111     -20.8606      1.00000
    112     -20.8558      1.00000
    113     -20.8250      1.00000
    114     -20.8160      1.00000
    115     -20.7326      1.00000
    116     -20.7175      1.00000
    117     -20.7114      1.00000
    118     -20.6917      1.00000
    119     -20.6676      1.00000
    120     -20.6587      1.00000
    121     -20.6346      1.00000
    122     -20.5481      1.00000
    123     -20.5429      1.00000
    124     -20.5292      1.00000
    125     -20.5099      1.00000
    126     -20.4958      1.00000
    127     -20.4841      1.00000
    128     -20.4566      1.00000
    129     -13.6554      1.00000
    130     -13.6054      1.00000
    131     -13.5944      1.00000
    132     -13.5879      1.00000
    133     -13.5624      1.00000
    134     -13.5417      1.00000
    135     -13.5342      1.00000
    136     -13.5218      1.00000
    137     -13.5108      1.00000
    138     -13.5099      1.00000
    139     -13.5080      1.00000
    140     -13.4770      1.00000
    141     -13.4684      1.00000
    142     -13.4649      1.00000
    143     -13.4408      1.00000
    144     -13.4399      1.00000
    145     -13.4355      1.00000
    146     -13.4296      1.00000
    147     -13.4136      1.00000
    148     -13.4124      1.00000
    149     -13.4111      1.00000
    150     -13.4105      1.00000
    151     -13.4088      1.00000
    152     -13.4067      1.00000
    153     -13.4004      1.00000
    154     -13.3955      1.00000
    155     -13.3943      1.00000
    156     -13.3825      1.00000
    157     -13.3820      1.00000
    158     -13.3769      1.00000
    159     -13.3759      1.00000
    160     -13.3701      1.00000
    161     -13.3681      1.00000
    162     -13.3652      1.00000
    163     -13.3635      1.00000
    164     -13.3554      1.00000
    165     -13.3549      1.00000
    166     -13.3542      1.00000
    167     -13.3456      1.00000
    168     -13.3415      1.00000
    169     -13.3370      1.00000
    170     -13.3355      1.00000
    171     -13.3350      1.00000
    172     -13.3237      1.00000
    173     -13.3173      1.00000
    174     -13.3014      1.00000
    175     -13.2927      1.00000
    176     -13.2835      1.00000
    177     -11.7061      1.00000
    178     -11.4480      1.00000
    179     -11.3780      1.00000
    180     -11.2799      1.00000
    181     -11.0592      1.00000
    182     -10.9936      1.00000
    183     -10.8780      1.00000
    184     -10.8412      1.00000
    185     -10.7472      1.00000
    186     -10.7442      1.00000
    187     -10.6855      1.00000
    188     -10.6467      1.00000
    189     -10.6033      1.00000
    190     -10.5820      1.00000
    191     -10.5432      1.00000
    192     -10.4495      1.00000
    193     -10.2141      1.00000
    194     -10.1357      1.00000
    195     -10.1035      1.00000
    196     -10.0433      1.00000
    197     -10.0100      1.00000
    198      -9.9845      1.00000
    199      -9.9482      1.00000
    200      -9.8699      1.00000
    201      -9.8482      1.00000
    202      -9.7989      1.00000
    203      -9.7571      1.00000
    204      -9.7003      1.00000
    205      -9.2692      1.00000
    206      -9.1317      1.00000
    207      -8.9909      1.00000
    208      -8.9430      1.00000
    209      -8.8994      1.00000
    210      -8.8354      1.00000
    211      -8.8270      1.00000
    212      -8.8106      1.00000
    213      -8.8009      1.00000
    214      -8.7732      1.00000
    215      -8.7564      1.00000
    216      -8.6650      1.00000
    217      -8.5630      1.00000
    218      -8.4680      1.00000
    219      -8.4034      1.00000
    220      -8.3752      1.00000
    221      -8.2768      1.00000
    222      -8.1890      1.00000
    223      -8.1419      1.00000
    224      -8.0376      1.00000
    225      -8.0013      1.00000
    226      -7.9946      1.00000
    227      -7.9662      1.00000
    228      -7.9553      1.00000
    229      -7.9222      1.00000
    230      -7.9017      1.00000
    231      -7.8902      1.00000
    232      -7.8869      1.00000
    233      -7.8403      1.00000
    234      -7.8303      1.00000
    235      -7.8176      1.00000
    236      -7.8018      1.00000
    237      -7.7769      1.00000
    238      -7.7671      1.00000
    239      -7.7381      1.00000
    240      -7.7177      1.00000
    241      -7.7050      1.00000
    242      -7.6726      1.00000
    243      -7.6530      1.00000
    244      -7.6502      1.00000
    245      -7.5830      1.00000
    246      -7.5304      1.00000
    247      -7.5184      1.00000
    248      -7.5127      1.00000
    249      -7.4776      1.00000
    250      -7.4545      1.00000
    251      -7.4495      1.00000
    252      -7.3943      1.00000
    253      -7.3642      1.00000
    254      -7.3495      1.00000
    255      -7.3197      1.00000
    256      -7.2922      1.00000
    257      -7.2433      1.00000
    258      -6.9968      1.00000
    259      -6.8896      1.00000
    260      -6.8754      1.00000
    261      -6.8417      1.00000
    262      -6.7828      1.00000
    263      -6.7582      1.00000
    264      -6.7488      1.00000
    265      -6.7381      1.00000
    266      -6.7061      1.00000
    267      -6.6949      1.00000
    268      -6.6834      1.00000
    269      -6.6816      1.00000
    270      -6.6532      1.00000
    271      -6.6354      1.00000
    272      -6.6026      1.00000
    273      -6.5865      1.00000
    274      -6.5676      1.00000
    275      -6.5440      1.00000
    276      -6.5248      1.00000
    277      -6.5095      1.00000
    278      -6.4668      1.00000
    279      -6.4494      1.00000
    280      -6.4246      1.00000
    281      -6.4113      1.00000
    282      -6.3696      1.00000
    283      -6.3652      1.00000
    284      -6.3608      1.00000
    285      -6.3279      1.00000
    286      -6.3130      1.00000
    287      -6.3040      1.00000
    288      -6.2595      1.00000
    289      -6.2410      1.00000
    290      -6.2314      1.00000
    291      -6.2027      1.00000
    292      -6.1928      1.00000
    293      -6.1815      1.00000
    294      -6.1643      1.00000
    295      -6.1395      1.00000
    296      -6.1181      1.00000
    297      -6.1091      1.00000
    298      -6.0782      1.00000
    299      -6.0654      1.00000
    300      -6.0434      1.00000
    301      -6.0305      1.00000
    302      -6.0194      1.00000
    303      -6.0022      1.00000
    304      -5.9905      1.00000
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    543      -2.1289      1.00000
    544      -2.0878      1.00000
    545      -2.0688      1.00000
    546      -2.0137      1.00000
    547      -2.0011      1.00000
    548      -1.9622      1.00000
    549      -1.9285      1.00000
    550      -1.9119      1.00000
    551      -1.9007      1.00000
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    556      -1.8298      1.00000
    557      -1.8025      1.00000
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    559      -1.7558      1.00000
    560       0.5008      0.00000
    561       3.6002      0.00000
    562       3.7904      0.00000
    563       3.9197      0.00000
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    571       7.2435      0.00000
    572       7.2700      0.00000
    573       7.3377      0.00000
    574       7.3463      0.00000
    575       7.4621      0.00000
    576       7.5348      0.00000
    577       7.5624      0.00000
    578       7.5896      0.00000
    579       7.9531      0.00000
    580       8.2432      0.00000
    581       8.3371      0.00000
    582       8.3680      0.00000
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    600       9.1236      0.00000
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    613       9.4004      0.00000
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    640       9.8915      0.00000
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    668      10.5260      0.00000
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    670      10.5487      0.00000
    671      10.5738      0.00000
    672      10.5930      0.00000
    673      10.5968      0.00000
    674      10.6122      0.00000
    675      10.6225      0.00000
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    677      10.6832      0.00000
    678      10.7110      0.00000
    679      10.7232      0.00000
    680      10.7519      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.811  -0.079   0.138  -0.042   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.574   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.048  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.811  -0.079   0.138   0.833   0.083  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.574   0.013   0.083   0.608  -0.008   0.060   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.042  -0.055   0.048   0.046   0.060  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.892
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.028   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.665   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.749   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.693   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.885
--------------------------------------------------
tot        238.817 628.484   6.287 873.589



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000  -0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    591.4406: real time    594.1069
    FORNL :  cpu time      2.1551: real time      2.1634
    STRESS:  cpu time      6.9765: real time      7.0031
    FORCOR:  cpu time      3.6577: real time      3.6713
    OFIELD:  cpu time      0.0003: 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  -14527.86622-13349.16412-14538.41197   290.22133  -263.84693   851.87500
  Hartree  8697.96831  9742.79233  8650.00334   181.15108  -190.43762   692.54072
  E(xc)   -3261.23754 -3257.20312 -3260.41013    -0.92165     0.10543     0.38003
  Local  -10015.63729-12219.91568 -9921.02068  -465.64143   454.42754 -1543.99486
  n-local  -530.24236  -580.36238  -543.84875    13.06288    -2.19709    -4.57468
  augment   652.06559   658.06993   652.02790    -4.10858     0.30718    -0.37212
  Kinetic 19625.37907 19639.23510 19610.70610   -11.37544    12.41775     2.59180
  Fock    -3085.38137 -3082.40049 -3085.08598    -0.08794    -1.03147     0.53715
  -------------------------------------------------------------------------------------
  Total     -47.73144   -51.72804   -38.81978     2.30027     9.74480    -1.01697
  in kB     -25.23279   -27.34555   -20.52172     1.21602     5.15150    -0.53761
  external pressure =      -24.37 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
 -----------------------------------------------------------------------------------------------
   0.484E+01 -.404E+01 0.235E+02   -.527E+01 0.442E+01 -.230E+02   0.311E+00 -.276E+00 -.319E+00
   0.204E+01 -.102E+02 0.250E+02   -.237E+01 0.986E+01 -.244E+02   0.241E+00 0.228E+00 -.415E+00
   0.279E+02 -.107E+02 0.320E+02   -.273E+02 0.941E+01 -.314E+02   -.454E+00 0.952E+00 -.439E+00
   0.528E+01 -.799E+01 0.287E+02   -.551E+01 0.764E+01 -.283E+02   0.167E+00 0.255E+00 -.355E+00
   0.387E+01 -.580E+01 0.276E+02   -.415E+01 0.557E+01 -.271E+02   0.214E+00 0.170E+00 -.390E+00
   0.710E+01 -.734E+01 0.236E+02   -.734E+01 0.704E+01 -.231E+02   0.181E+00 0.218E+00 -.350E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.583E+00 0.384E+00 -.485E+00
   0.270E+01 -.765E+00 0.186E+02   -.309E+01 0.569E+00 -.183E+02   0.284E+00 0.143E+00 -.201E+00
   -.525E+01 0.145E+02 -.292E+02   0.534E+01 -.139E+02 0.286E+02   -.645E-01 -.467E+00 0.469E+00
   -.675E+01 0.450E+01 -.202E+02   0.694E+01 -.425E+01 0.199E+02   -.138E+00 -.190E+00 0.204E+00
   -.889E+00 -.148E+02 -.382E+02   0.132E+01 0.142E+02 0.371E+02   -.314E+00 0.462E+00 0.777E+00
   -.434E+01 0.547E+01 -.252E+02   0.466E+01 -.520E+01 0.248E+02   -.238E+00 -.196E+00 0.336E+00
   -.292E+01 0.928E+01 -.269E+02   0.336E+01 -.885E+01 0.263E+02   -.324E+00 -.316E+00 0.449E+00
   -.568E+01 0.116E+01 -.325E+02   0.618E+01 -.122E+01 0.325E+02   -.368E+00 0.459E-01 0.159E-01
   -.313E+01 0.551E+01 -.276E+02   0.349E+01 -.528E+01 0.270E+02   -.269E+00 -.166E+00 0.494E+00
   -.471E+01 0.476E+01 -.277E+02   0.498E+01 -.446E+01 0.273E+02   -.198E+00 -.225E+00 0.323E+00
   -.139E+02 -.147E+01 -.481E+01   0.131E+02 0.128E+01 0.408E+01   0.927E+00 0.219E+00 0.756E+00
   -.107E+02 -.712E+01 -.696E+01   0.993E+01 0.644E+01 0.622E+01   0.799E+00 0.743E+00 0.765E+00
   -.119E+02 -.797E+01 -.530E+01   0.111E+02 0.720E+01 0.446E+01   0.752E+00 0.832E+00 0.867E+00
   -.116E+02 -.883E+01 -.387E+01   0.111E+02 0.822E+01 0.320E+01   0.487E+00 0.667E+00 0.689E+00
   -.116E+02 -.568E+01 -.738E+01   0.108E+02 0.509E+01 0.652E+01   0.787E+00 0.638E+00 0.899E+00
   -.128E+02 -.529E+01 -.535E+01   0.120E+02 0.469E+01 0.461E+01   0.815E+00 0.657E+00 0.764E+00
   -.113E+02 -.820E+01 -.619E+01   0.105E+02 0.757E+01 0.539E+01   0.787E+00 0.686E+00 0.837E+00
   0.121E+02 0.767E+01 0.592E+01   -.114E+02 -.706E+01 -.517E+01   -.793E+00 -.671E+00 -.785E+00
   0.129E+02 0.477E+01 0.524E+01   -.121E+02 -.421E+01 -.446E+01   -.803E+00 -.609E+00 -.803E+00
   0.160E+02 0.949E+01 0.623E+01   -.155E+02 -.774E+01 -.685E+01   -.528E+00 -.186E+01 0.655E+00
   0.119E+02 0.842E+01 0.639E+01   -.112E+02 -.783E+01 -.533E+01   -.743E+00 -.648E+00 -.110E+01
   0.111E+02 0.693E+01 0.401E+01   -.102E+02 -.620E+01 -.337E+01   -.894E+00 -.798E+00 -.663E+00
   0.998E+01 0.159E+01 0.201E+01   -.930E+01 -.985E+00 -.112E+01   -.719E+00 -.665E+00 -.933E+00
   0.125E+02 0.695E+01 0.716E+01   -.115E+02 -.618E+01 -.649E+01   -.975E+00 -.828E+00 -.692E+00
   0.130E+02 0.980E+01 0.262E+01   -.121E+02 -.932E+01 -.172E+01   -.963E+00 -.527E+00 -.942E+00
   -.188E+02 -.148E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.162E+00 0.397E+00
   -.167E+02 -.170E+02 -.217E+02   0.190E+02 0.178E+02 0.209E+02   -.224E+01 -.732E+00 0.757E+00
   -.219E+02 -.128E+02 -.132E+02   0.244E+02 0.126E+02 0.124E+02   -.240E+01 0.133E+00 0.809E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.604E+01 0.186E+02   -.237E+01 -.673E-01 0.800E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.204E+00 0.635E+00
   -.192E+02 -.139E+02 -.166E+02   0.215E+02 0.143E+02 0.163E+02   -.217E+01 -.462E+00 0.319E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.114E+02 0.162E+02   -.169E+01 -.278E+00 0.577E+00
   -.186E+02 -.968E+01 -.199E+02   0.208E+02 0.991E+01 0.195E+02   -.216E+01 -.232E+00 0.391E+00
   0.251E+02 0.130E+02 0.209E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.769E+00 -.124E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.253E+00 -.644E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.214E+01 0.768E+00 -.814E+00
   0.196E+02 0.105E+02 0.176E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.409E+00 -.400E+00
   0.169E+01 0.987E+01 0.196E+02   -.294E+01 -.102E+02 -.188E+02   0.125E+01 0.362E+00 -.822E+00
   0.184E+02 0.129E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.438E+00 -.492E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.200E+01 0.269E+00 -.602E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.216E+01 0.236E+00 -.469E+00
   -.686E+01 0.762E+01 -.212E+02   0.943E+01 -.743E+01 0.186E+02   -.253E+01 -.183E+00 0.257E+01
   0.277E+01 0.213E+01 -.366E+02   -.115E+01 -.244E+01 0.353E+02   -.161E+01 0.309E+00 0.130E+01
   -.804E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.229E+01 -.911E-01 0.265E+01
   -.857E+01 0.815E+01 -.288E+02   0.108E+02 -.825E+01 0.259E+02   -.223E+01 0.100E+00 0.282E+01
   -.768E+01 0.959E+01 -.259E+02   0.994E+01 -.942E+01 0.233E+02   -.223E+01 -.177E+00 0.256E+01
   -.123E+02 0.569E+01 -.288E+02   0.144E+02 -.559E+01 0.260E+02   -.208E+01 -.973E-01 0.275E+01
   -.873E+01 0.838E+01 -.249E+02   0.111E+02 -.830E+01 0.223E+02   -.234E+01 -.837E-01 0.261E+01
   -.866E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.230E+01 -.121E+00 0.249E+01
   0.117E+02 -.125E+02 0.276E+02   -.142E+02 0.127E+02 -.248E+02   0.244E+01 -.195E+00 -.278E+01
   0.834E+01 -.990E+01 0.235E+02   -.107E+02 0.984E+01 -.210E+02   0.233E+01 0.651E-01 -.243E+01
   0.758E+01 -.590E+01 0.287E+02   -.102E+02 0.437E+01 -.247E+02   0.255E+01 0.151E+01 -.396E+01
   0.752E+01 -.863E+01 0.265E+02   -.980E+01 0.844E+01 -.244E+02   0.225E+01 0.196E+00 -.209E+01
   0.237E+01 -.171E+02 0.247E+02   -.456E+01 0.171E+02 -.222E+02   0.216E+01 0.921E-01 -.254E+01
   0.718E+01 -.105E+02 0.223E+02   -.955E+01 0.103E+02 -.197E+02   0.235E+01 0.186E+00 -.260E+01
   0.508E+01 -.627E+01 0.247E+02   -.729E+01 0.593E+01 -.221E+02   0.218E+01 0.337E+00 -.250E+01
   0.748E+01 -.946E+01 0.253E+02   -.977E+01 0.922E+01 -.227E+02   0.225E+01 0.241E+00 -.250E+01
   0.163E+01 -.203E+02 0.550E+01   -.486E+01 0.193E+02 -.488E+01   0.318E+01 0.107E+01 -.639E+00
   -.436E-01 -.882E+01 -.130E+02   -.337E+01 0.688E+01 0.156E+02   0.336E+01 0.191E+01 -.257E+01
   0.316E+01 -.153E+02 -.113E+02   -.622E+01 0.134E+02 0.131E+02   0.301E+01 0.187E+01 -.172E+01
   0.861E+00 -.178E+02 -.132E+02   -.428E+01 0.157E+02 0.153E+02   0.337E+01 0.206E+01 -.204E+01
   -.489E+00 -.180E+02 -.114E+02   -.278E+01 0.160E+02 0.133E+02   0.322E+01 0.195E+01 -.184E+01
   0.181E+01 -.154E+02 -.132E+02   -.487E+01 0.135E+02 0.155E+02   0.301E+01 0.185E+01 -.217E+01
   -.288E+00 -.156E+02 -.109E+02   -.309E+01 0.137E+02 0.129E+02   0.332E+01 0.192E+01 -.192E+01
   0.144E+01 -.166E+02 -.134E+02   -.457E+01 0.147E+02 0.154E+02   0.309E+01 0.185E+01 -.192E+01
   0.113E+01 0.155E+02 0.116E+02   0.208E+01 -.136E+02 -.136E+02   -.316E+01 -.186E+01 0.196E+01
   -.172E+01 0.141E+02 0.118E+02   0.492E+01 -.121E+02 -.137E+02   -.315E+01 -.198E+01 0.189E+01
   0.142E+02 0.263E+02 0.185E+02   -.155E+02 -.258E+02 -.223E+02   0.134E+01 -.497E+00 0.374E+01
   -.187E+01 0.170E+02 0.114E+02   0.512E+01 -.152E+02 -.134E+02   -.321E+01 -.174E+01 0.197E+01
   -.355E+01 0.157E+02 0.124E+02   0.687E+01 -.136E+02 -.145E+02   -.326E+01 -.207E+01 0.198E+01
   -.135E+01 0.136E+02 0.960E+01   0.462E+01 -.117E+02 -.115E+02   -.322E+01 -.191E+01 0.182E+01
   -.488E+01 0.187E+02 0.178E+02   0.813E+01 -.166E+02 -.198E+02   -.321E+01 -.207E+01 0.190E+01
   -.269E+00 0.187E+02 0.120E+02   0.340E+01 -.167E+02 -.138E+02   -.308E+01 -.198E+01 0.177E+01
   0.631E+02 0.693E+02 -.138E+02   -.767E+02 -.838E+02 0.196E+02   0.110E+02 0.118E+02 -.472E+01
   0.639E+02 0.677E+02 -.214E+02   -.764E+02 -.804E+02 0.280E+02   0.102E+02 0.104E+02 -.536E+01
   0.640E+02 0.656E+02 -.197E+02   -.770E+02 -.784E+02 0.261E+02   0.104E+02 0.104E+02 -.523E+01
   0.653E+02 0.612E+02 -.193E+02   -.781E+02 -.738E+02 0.257E+02   0.103E+02 0.103E+02 -.520E+01
   -.159E+02 0.111E+03 -.346E+02   0.359E+01 -.127E+03 0.410E+02   0.101E+02 0.131E+02 -.516E+01
   0.634E+02 0.699E+02 -.193E+02   -.758E+02 -.831E+02 0.261E+02   0.100E+02 0.107E+02 -.547E+01
   0.646E+02 0.606E+02 -.246E+02   -.773E+02 -.730E+02 0.313E+02   0.103E+02 0.101E+02 -.541E+01
   0.640E+02 0.627E+02 -.207E+02   -.768E+02 -.754E+02 0.276E+02   0.103E+02 0.103E+02 -.564E+01
   -.657E+02 -.668E+02 0.173E+02   0.787E+02 0.797E+02 -.237E+02   -.105E+02 -.105E+02 0.519E+01
   -.644E+02 -.721E+02 0.163E+02   0.776E+02 0.844E+02 -.232E+02   -.106E+02 -.100E+02 0.560E+01
   -.659E+02 -.660E+02 0.208E+02   0.790E+02 0.790E+02 -.267E+02   -.106E+02 -.105E+02 0.477E+01
   -.617E+02 -.524E+02 0.156E+02   0.748E+02 0.645E+02 -.224E+02   -.106E+02 -.982E+01 0.551E+01
   -.624E+02 -.598E+02 0.217E+02   0.750E+02 0.722E+02 -.284E+02   -.101E+02 -.101E+02 0.545E+01
   -.638E+02 -.681E+02 0.241E+02   0.765E+02 0.811E+02 -.313E+02   -.102E+02 -.106E+02 0.586E+01
   -.618E+02 -.639E+02 0.228E+02   0.729E+02 0.767E+02 -.294E+02   -.895E+01 -.104E+02 0.536E+01
   -.669E+02 -.632E+02 0.189E+02   0.795E+02 0.762E+02 -.254E+02   -.102E+02 -.105E+02 0.534E+01
   -.386E+02 -.494E+02 -.791E+02   0.474E+02 0.587E+02 0.948E+02   -.716E+01 -.749E+01 -.128E+02
   -.181E+02 -.494E+02 -.103E+03   0.238E+02 0.571E+02 0.121E+03   -.461E+01 -.622E+01 -.150E+02
   -.284E+02 -.462E+02 -.817E+02   0.356E+02 0.541E+02 0.976E+02   -.586E+01 -.642E+01 -.129E+02
   -.291E+02 -.512E+02 -.904E+02   0.360E+02 0.593E+02 0.107E+03   -.563E+01 -.659E+01 -.134E+02
   -.299E+02 -.468E+02 -.883E+02   0.370E+02 0.548E+02 0.104E+03   -.574E+01 -.650E+01 -.130E+02
   -.325E+02 -.476E+02 -.893E+02   0.400E+02 0.551E+02 0.106E+03   -.605E+01 -.609E+01 -.131E+02
   -.324E+02 -.495E+02 -.863E+02   0.394E+02 0.574E+02 0.102E+03   -.568E+01 -.646E+01 -.131E+02
   -.327E+02 -.443E+02 -.863E+02   0.403E+02 0.521E+02 0.102E+03   -.613E+01 -.629E+01 -.128E+02
   0.346E+02 0.475E+02 0.885E+02   -.418E+02 -.555E+02 -.105E+03   0.585E+01 0.648E+01 0.133E+02
   0.307E+02 0.431E+02 0.839E+02   -.379E+02 -.509E+02 -.100E+03   0.586E+01 0.628E+01 0.130E+02
   0.394E+02 0.580E+02 0.956E+02   -.460E+02 -.710E+02 -.109E+03   0.530E+01 0.105E+02 0.107E+02
   0.318E+02 0.476E+02 0.873E+02   -.393E+02 -.553E+02 -.104E+03   0.610E+01 0.624E+01 0.132E+02
   0.256E+02 0.422E+02 0.877E+02   -.329E+02 -.498E+02 -.104E+03   0.595E+01 0.618E+01 0.129E+02
   0.307E+02 0.419E+02 0.800E+02   -.381E+02 -.497E+02 -.957E+02   0.594E+01 0.628E+01 0.127E+02
   0.253E+02 0.493E+02 0.928E+02   -.327E+02 -.574E+02 -.109E+03   0.595E+01 0.654E+01 0.128E+02
   0.302E+02 0.474E+02 0.867E+02   -.373E+02 -.553E+02 -.103E+03   0.575E+01 0.642E+01 0.130E+02
   -.104E+03 -.271E+01 0.107E+02   0.122E+03 0.550E+01 -.131E+02   -.145E+02 -.227E+01 0.192E+01
   -.492E+02 0.160E+02 -.739E+02   0.648E+02 -.202E+02 0.715E+02   -.127E+02 0.349E+01 0.208E+01
   -.102E+03 -.380E+01 0.115E+02   0.119E+03 0.608E+01 -.143E+02   -.142E+02 -.185E+01 0.226E+01
   -.999E+02 -.202E+01 0.649E+01   0.117E+03 0.394E+01 -.886E+01   -.141E+02 -.156E+01 0.189E+01
   -.992E+02 -.861E-01 0.933E+01   0.117E+03 0.160E+01 -.117E+02   -.141E+02 -.123E+01 0.193E+01
   -.104E+03 -.452E+01 0.108E+02   0.122E+03 0.598E+01 -.134E+02   -.142E+02 -.119E+01 0.213E+01
   -.102E+03 -.472E+01 0.727E+01   0.120E+03 0.632E+01 -.952E+01   -.144E+02 -.131E+01 0.179E+01
   -.103E+03 -.675E+00 0.102E+02   0.121E+03 0.293E+01 -.128E+02   -.140E+02 -.183E+01 0.210E+01
   0.105E+03 -.157E+01 -.819E+01   -.123E+03 -.234E+00 0.110E+02   0.143E+02 0.147E+01 -.225E+01
   0.102E+03 0.163E+01 -.107E+02   -.120E+03 -.345E+01 0.131E+02   0.140E+02 0.148E+01 -.194E+01
   0.102E+03 0.510E+01 -.823E+01   -.121E+03 -.663E+01 0.114E+02   0.148E+02 0.125E+01 -.252E+01
   0.107E+03 0.629E+01 -.606E+01   -.123E+03 -.920E+01 0.749E+01   0.135E+02 0.237E+01 -.113E+01
   0.946E+02 -.946E+01 -.149E+02   -.112E+03 0.636E+01 0.172E+02   0.145E+02 0.252E+01 -.178E+01
   0.988E+02 0.229E+01 -.124E+02   -.116E+03 -.437E+01 0.150E+02   0.141E+02 0.169E+01 -.203E+01
   0.956E+02 0.800E+01 -.164E+02   -.113E+03 -.944E+01 0.191E+02   0.139E+02 0.118E+01 -.210E+01
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 -----------------------------------------------------------------------------------------------
   -.119E+01 -.320E+01 0.438E+01   0.107E-12 -.213E-13 -.363E-12   0.161E+01 0.208E+01 -.374E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60807      2.76290      4.92426        -0.000424      0.005381     -0.005913
      1.61524     -1.00532     11.89890        -0.000236     -0.000516      0.001831
      2.01309     10.04316      4.98103        -0.002563      0.003144     -0.000426
     -0.17297      6.50460     11.86915        -0.000704     -0.000792      0.000230
     10.92142      2.64571      4.97662         0.001359     -0.000443      0.000477
      8.94921     -1.00337     11.84962         0.000072     -0.000835      0.000388
      9.00696     10.07468      5.01878         0.002071      0.000928     -0.000226
      7.11744      6.52767     11.80010         0.000095     -0.001580      0.000211
     -0.09977      1.27843      1.86840         0.001272     -0.000139     -0.000656
     -2.08367     -2.46234      8.83775         0.001274     -0.001193      0.000285
     -1.86351      8.61704      1.82954        -0.000519      0.001980      0.000819
     -3.85042      5.08418      8.78741         0.001480      0.000398     -0.000806
      7.30574      1.25220      1.88767         0.000811     -0.000506     -0.001467
      5.33019     -2.48281      8.89370        -0.000296     -0.004519      0.003315
      5.47631      8.72769      1.87654         0.000063     -0.000848     -0.000094
      3.47549      5.08533      8.79600        -0.000074      0.000161     -0.000473
      1.87454     -5.24932     12.33893        -0.000601      0.000997     -0.000723
      2.03256      5.94792      5.46558         0.000644      0.001776     -0.000093
      0.05385      2.30144     12.34074        -0.000843      0.001278     -0.000836
     11.16654     -1.59440      5.45668         0.000518      0.000379     -0.000633
      9.18059     -5.23540     12.34162        -0.000027     -0.002005     -0.000416
      9.35943      5.93222      5.45966        -0.000403     -0.001518     -0.000201
      7.37630      2.28492     12.33960        -0.000981     -0.000883      0.000954
     -0.29451      5.43624      1.40856        -0.000496      0.000736     -0.001504
     -2.27724      1.81393      8.30090        -0.003414      0.001995      0.005844
     -2.11733     13.01737      1.35959        -0.001147      0.002029     -0.004073
     -4.09429      9.29940      8.31262         0.000465      0.001238     -0.002365
      7.02208      5.43821      1.42564        -0.001750      0.000359      0.000555
      5.04543      1.78322      8.30138         0.001286     -0.003213     -0.001999
      5.22373     12.95605      1.41663        -0.001656      0.002996      0.000266
      3.23978      9.32112      8.29439         0.001252      0.000937     -0.001667
      3.83195      5.40935      1.16497        -0.000933     -0.000977      0.001534
      1.84845      1.77444      8.05028         0.006591     -0.000698     -0.003554
      2.02253     12.89968      1.17796        -0.000608     -0.000428     -0.001891
      0.03744      9.30546      8.02204        -0.005100      0.001877      0.000705
     11.15878      5.38585      1.17391        -0.001569     -0.000015      0.001434
      9.18684      1.74353      8.06514         0.009227     -0.000367     -0.002810
      9.33971     12.91127      1.16885        -0.001087      0.002893      0.001775
      7.36592      9.24544      8.07517        -0.001335     -0.002315      0.000206
     -0.32177     -1.49476      5.75433         0.000343      0.001198     -0.003054
     -2.27239     -5.17032     12.56262         0.005008     -0.000766     -0.006567
     -2.09516      5.98121      5.70393        -0.002090      0.003568     -0.000889
     -4.07837      2.33365     12.58049         0.000606     -0.001342     -0.001182
      7.13276     -1.53943      5.71850         0.003524     -0.004509     -0.003570
      5.05756     -5.18141     12.58379        -0.001400     -0.000576     -0.001573
      5.22946      5.98260      5.71722         0.001326     -0.004208      0.001454
      3.24509      2.34333     12.58590        -0.000835     -0.001836      0.002689
      3.78765      2.45122      1.03516         0.005132     -0.001695     -0.000173
      1.71118     -1.22655      8.04206         0.000273     -0.003801      0.001738
      1.96462      9.92902      1.07310        -0.004564     -0.004860      0.000020
     -0.02139      6.30302      7.94888        -0.004845      0.001684     -0.002992
     11.10640      2.40645      1.07909        -0.000717     -0.000857      0.001246
      9.16635     -1.23924      7.97865         0.008176     -0.001340      0.000983
      9.30680      9.92685      1.07633         0.000310     -0.002836      0.000107
      7.31744      6.26847      7.95619        -0.002010     -0.000991      0.000537
     -0.23091      1.47381      5.80865        -0.019834      0.001762      0.002904
     -2.21772     -2.19318     12.67140        -0.002385     -0.001535      0.003322
     -2.05902      8.95670      5.81772         0.002754      0.003111     -0.002721
     -4.01717      5.31193     12.67230         0.003575      0.002390      0.000331
      7.08819      1.44030      5.81679        -0.001683      0.009934      0.007355
      5.09808     -2.20252     12.69144         0.003979      0.002648      0.004153
      5.29998      8.96229      5.81151        -0.002142     -0.001871      0.005770
      3.28996      5.32311     12.67540        -0.002721      0.001091      0.002861
      3.62227     -0.15484      2.65475        -0.001012      0.002198     -0.005527
      1.63521     -3.85065      9.63499        -0.001345      0.001609      0.001706
      1.82775      7.31643      2.73495        -0.000689     -0.000012     -0.000875
     -0.14808      3.69868      9.61817         0.001405      0.000939     -0.000436
     10.95309     -0.20663      2.74386        -0.001273     -0.001515      0.000938
      8.97513     -3.85493      9.63128         0.003360     -0.003605     -0.003212
      9.16338      7.31210      2.73896         0.000506     -0.000349      0.002431
      7.18197      3.65679      9.62323         0.002395     -0.000147     -0.000827
     -0.09115      4.07178      4.13324        -0.003343      0.000874      0.000693
     -2.07285      0.42354     11.01449         0.001470      0.000787     -0.002706
     -2.06246     11.53566      4.10058         0.003110      0.003729      0.001717
     -3.87125      7.92576     11.02081        -0.006917      0.005196      0.004730
      7.22216      4.05700      4.14929         0.000282     -0.001511      0.001032
      5.23710      0.41300     11.02357        -0.006115     -0.001903     -0.000751
      5.48084     11.56095      4.12160        -0.008125      0.006391      0.008462
      3.45000      7.93560     11.01089         0.006730     -0.002115      0.001813
     -1.82242     -1.98441      5.83881         0.000621      0.000771     -0.001695
     -3.79671     -5.61601     12.70990         0.000111     -0.000380      0.001220
     -3.62155      5.54585      5.83318         0.004850      0.002466     -0.001020
     -5.60544      1.89360     12.71713        -0.001512     -0.002720     -0.002476
      5.61057     -2.03461      5.87017         0.005740      0.002083      0.002828
      3.53700     -5.64169     12.72566         0.004313     -0.001891     -0.000337
      3.69843      5.55241      5.84962        -0.001814     -0.000802      0.000556
      1.71814      1.90664     12.73649         0.000046     -0.000374      0.001875
      5.35928      5.84913      1.03756         0.000252     -0.000430      0.001667
      3.38224      2.18030      7.91076        -0.003941     -0.002119     -0.000408
      3.54718     13.34142      1.06300        -0.001992     -0.002095      0.000038
      1.57321      9.71611      7.88592         0.002768      0.000546      0.001243
     12.68667      5.82794      1.03202         0.001625      0.001067     -0.001234
     10.70695      2.19860      7.90604        -0.000039      0.000151      0.000554
     10.86564     13.36191      1.02531        -0.003081     -0.000060     -0.001900
      8.89099      9.68971      7.93519         0.001220     -0.001609      0.000534
      3.93060      1.38850      2.25480         0.001573     -0.000935     -0.000143
      1.82090     -2.25355      9.27902        -0.004056      0.002050      0.000741
      2.09103      8.88383      2.31097        -0.001021      0.000172     -0.002763
      0.10243      5.27334      9.20064        -0.000719      0.002104     -0.000989
     11.22010      1.35869      2.31680         0.000528      0.000151      0.002384
      9.27310     -2.29206      9.20921         0.003859      0.001158      0.000479
      9.42400      8.88143      2.31589        -0.000494     -0.000376      0.000333
      7.45066      5.21892      9.18745         0.001118     -0.000211      0.000900
     -0.35323      2.50541      4.56323        -0.001070      0.003588     -0.000561
     -2.33868     -1.14372     11.43816         0.002306     -0.000987     -0.002105
     -2.22854     10.00762      4.55963         0.005005      0.005289      0.000583
     -4.14330      6.36159     11.44441         0.000250     -0.001376     -0.001050
      6.95754      2.49047      4.58477        -0.000209     -0.001841      0.000231
      4.97265     -1.15187     11.45754        -0.002162     -0.000325      0.001060
      5.18706     10.00414      4.56595         0.001786     -0.004822     -0.000365
      3.18016      6.37021     11.43770        -0.000820      0.000445     -0.000674
      5.05305      2.37962      0.09033         0.002612     -0.002337      0.003130
      2.97658     -1.42320      7.07884        -0.001220     -0.001249      0.004307
      3.22187      9.87545      0.10914        -0.001490      0.000831     -0.002083
      1.23951      6.22701      6.98894         0.001003      0.004018      0.001695
     12.36948      2.32144      0.12132         0.003073     -0.001003     -0.001089
     10.40819     -1.33193      6.99848         0.001710      0.000305      0.007356
     10.57456      9.84652      0.12426        -0.000184     -0.001536     -0.002868
      8.57138      6.20908      6.98684        -0.000618     -0.000167     -0.001471
     -1.48506      1.54611      6.77284         0.007021      0.001067     -0.006043
     -3.47385     -2.12321     13.63800         0.002238     -0.001226     -0.002075
     -3.31145      9.04080      6.77466        -0.002298      0.005206     -0.000162
     -5.28277      5.38463     13.62909        -0.005961     -0.001424     -0.002121
      5.81058      1.46754      6.76258         0.000180     -0.006737     -0.002047
      3.84135     -2.13595     13.65577        -0.001159     -0.001553      0.000893
      4.03046      9.05855      6.76089        -0.000301      0.000850     -0.000091
      2.02727      5.40589     13.63392        -0.000631     -0.000762     -0.000905
      4.83556     -1.09484      2.13041        -0.003338     -0.000386     -0.001303
      2.88561     -4.65502      8.95672         0.001884      0.003684     -0.003648
      3.05850      6.45367      2.11183        -0.002360     -0.000319      0.000893
      1.08762      2.84525      8.97582         0.000326      0.003836     -0.001202
     12.18323     -1.07993      2.12612        -0.001627     -0.002861      0.000946
     10.19640     -4.74215      9.01779        -0.001111     -0.002075      0.002576
     10.39939      6.44637      2.11950         0.000473     -0.001250     -0.000038
      8.41795      2.78180      9.02142         0.000298      0.000190      0.005151
     -1.32145      4.94412      4.75005         0.002943      0.002477     -0.004727
     -3.30742      1.28484     11.63863        -0.000125      0.000818     -0.000325
      0.50062     -2.55058      4.82925        -0.003683      0.006447     -0.000058
     -5.10105      8.80797     11.62793         0.000736      0.000539     -0.000833
      5.98854      4.92378      4.77194         0.000136     -0.001206      0.000782
      4.00819      1.28911     11.63871        -0.000574     -0.000361     -0.001451
      4.27957     12.45982      4.75701         0.000735     -0.003661      0.001544
      2.22850      8.81354     11.63350         0.000505      0.002947     -0.001186
      3.64442     -0.16612      4.26877        -0.005750     -0.003559     -0.001545
      1.75198     -3.92506     11.22187         0.001752     -0.002947      0.000838
      1.91716      7.27561      4.33517        -0.000546     -0.000203      0.000508
     -0.05438      3.63372     11.21482         0.002555      0.000273     -0.001174
     11.03294     -0.26019      4.34286        -0.002724      0.000427      0.000348
      9.04227     -3.89868     11.22836         0.000188     -0.001821      0.005436
      9.24435      7.26639      4.33839        -0.001125     -0.000449     -0.001568
      7.24728      3.61959     11.22217        -0.002661     -0.002340     -0.000438
     -0.16992      4.10940      2.53502         0.001345     -0.000626     -0.003657
     -2.15311      0.47772      9.41650         0.000615     -0.000040     -0.000347
     -1.96390     11.70116      2.54041         0.003472      0.006325     -0.000400
     -3.94911      7.96592      9.42239         0.000891     -0.001661     -0.000849
      7.13318      4.10548      2.55105        -0.000448     -0.003326      0.004518
      5.15241      0.44919      9.42286        -0.000869     -0.000691     -0.000453
      5.37597     11.61216      2.52713         0.000935     -0.001916     -0.001697
      3.35952      7.98896      9.41194         0.000803     -0.000639     -0.000208
      3.67013      3.90289      1.75419         0.000667     -0.002997      0.000255
      1.67070      0.26894      8.65262        -0.000235      0.006985      0.001537
      1.84214     11.39771      1.77340        -0.001791      0.000070      0.001419
     -0.15463      7.79648      8.58909        -0.000545      0.002853      0.001881
     11.00274      3.87933      1.76415         0.000854     -0.001005     -0.000175
      9.05723      0.23316      8.65540         0.003656     -0.002452      0.001111
      9.21147     11.40248      1.76166         0.000567     -0.000230      0.001646
      7.20334      7.73637      8.65260        -0.000558     -0.001680     -0.000278
     -0.12645     -0.01227      5.14067         0.000020      0.002016     -0.001555
     -2.11336     -3.66204     11.97395        -0.000196     -0.000591     -0.000515
     -1.92469      7.49962      5.12757        -0.001686      0.005378     -0.002847
     -3.90771      3.84058     11.99431        -0.001392     -0.004653     -0.003760
      7.21564     -0.03260      5.12520         0.003962     -0.006888      0.000351
      5.20530     -3.67179     11.99583        -0.000495      0.000929      0.000171
      5.39873      7.48987      5.13163         0.002136      0.000795      0.000723
      3.40167      3.84988     11.99473        -0.001645     -0.001933     -0.001229
      1.31406      4.53949      4.72764         0.002524      0.001896      0.001236
     -0.66964      0.89197     11.61137         0.000408      0.000010     -0.001481
     -0.50007     11.96345      4.63518         0.000915      0.008818      0.006024
     -2.46466      8.37950     11.62144         0.001126     -0.001672      0.000399
      8.62995      4.52341      4.73523        -0.001416     -0.002713     -0.002108
      6.64566      0.87980     11.60856         0.001223      0.000007      0.000295
      6.88913     12.01352      4.71567         0.000931     -0.000993     -0.000745
      4.86081      8.39459     11.59888         0.001062     -0.001935     -0.000173
      2.21086     -0.61975      2.08817        -0.000904      0.004880     -0.004437
      0.23987     -4.33143      9.03461        -0.002580     -0.002692      0.001201
      0.41975      6.84845      2.14862        -0.002206     -0.000539     -0.000396
     -1.55249      3.22384      9.02965         0.000448     -0.000438     -0.000171
      9.54653     -0.67374      2.15385        -0.001576     -0.000393      0.000199
      7.56638     -4.30369      9.02536        -0.000281     -0.000758     -0.000160
      7.75711      6.84439      2.15129        -0.000154     -0.001564     -0.000061
      5.78309      3.18806      9.01493         0.004216     -0.002678     -0.004429
      1.17548      1.77206      6.56748         0.003563      0.002080      0.001156
     -0.81825     -1.88352     13.44298        -0.002394     -0.001083     -0.001455
     -0.65787      9.36308      6.53621         0.002935     -0.000424      0.000486
     -2.62812      5.62746     13.45887        -0.003459     -0.003514     -0.001193
      8.47537      1.75614      6.59792         0.000866     -0.000146      0.001877
      6.49987     -1.89533     13.45704        -0.002053      0.000750      0.000167
      6.69108      9.27246      6.58965        -0.001073      0.000113      0.000492
      4.68479      5.62938     13.45403        -0.003955     -0.001721     -0.000007
      2.38729      2.12655      0.28128         0.002090     -0.000016     -0.001246
      0.33599     -1.52613      7.23792        -0.004080      0.001641     -0.003016
      0.56442      9.61542      0.30796        -0.001837      0.000784     -0.002185
     -1.41493      5.96436      7.18138         0.002910      0.003090      0.000206
      9.70932      2.10425      0.30497         0.001693      0.000446      0.000935
      7.77309     -1.54835      7.20333         0.003612     -0.001332      0.002265
      7.90997      9.62647      0.30263        -0.001686      0.000338     -0.002883
      5.91403      5.95811      7.19409        -0.000259     -0.003591      0.001688
      3.93213     -1.40807      5.54365         0.001469      0.005536      0.006485
 -----------------------------------------------------------------------------------
    total drift:                               -0.010433      0.009228      0.063469


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80821598 eV

  energy  without entropy=    -2095.80821598  energy(sigma->0) =    -2095.80821598

 d Force = 0.8294097E-04[ 0.555E-04, 0.110E-03]  d Energy = 0.8005710E-04 0.288E-05
 d Force =-0.1348483E-01[-0.135E-01,-0.135E-01]  d Ewald  =-0.1348487E-01 0.405E-07


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


    POTLOK:  cpu time      7.6911: real time      7.7203


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.202E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2400
 eigenvalue spectrum of G is  0.2400  0.2400


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


    WAVPRE:  cpu time      0.2312: real time      0.2363
    FEWALD:  cpu time      0.2621: real time      0.2631

 real space projection operators:
  total allocation   :      20741.88 KBytes
  max/ min on nodes  :       1240.55        469.71

    ORTHCH:  cpu time      3.4686: real time      3.4821
    POTLOK:  cpu time      7.5123: real time      7.5407
    EDDIAG:  cpu time    337.1351: real time    338.6040
    CHARGE:  cpu time      1.3677: real time      1.3732
 writing wavefunctions
     LOOP+:  cpu time   5791.6614: real time   5827.3459


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




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


    POTLOK:  cpu time      4.5289: real time      4.5481
    SETDIJ:  cpu time      2.9354: real time      2.9476
    TRIAL :  cpu time    372.4712: real time    374.2647
    CORREC:  cpu time    363.3084: real time    364.9843
    CHARGE:  cpu time      1.2191: real time      1.2241
    --------------------------------------------
      LOOP:  cpu time    744.4767: real time    747.9826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2735083E-03  (-0.2503946E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0133896 magnetization       3.8416410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.81760210
  -Hartree energ DENC   =    -27090.74790037
  -exchange      EXHF   =      4801.95671443
  -V(xc)+E(xc)   XCENC  =      1967.21913382
  PAW double counting   =    319004.31314757  -318126.78956796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.71958637
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80794188 eV

  energy without entropy =    -2095.80794188  energy(sigma->0) =    -2095.80794188
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1981: real time      0.1991
    SETDIJ:  cpu time      2.6786: real time      2.6887
    TRIAL :  cpu time    276.6804: real time    278.0324
    CORREC:  cpu time    279.4971: real time    280.8201
    CHARGE:  cpu time      0.1657: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    559.2572: real time    561.9461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2504346E-03  (-0.4673275E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134561 magnetization       3.8416427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.81760210
  -Hartree energ DENC   =    -27090.71111561
  -exchange      EXHF   =      4801.95488121
  -V(xc)+E(xc)   XCENC  =      1967.21824903
  PAW double counting   =    319003.44936749  -318125.92606122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.75363019
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80819231 eV

  energy without entropy =    -2095.80819231  energy(sigma->0) =    -2095.80819231
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1987: real time      0.2002
    SETDIJ:  cpu time      2.6765: real time      2.6881
    TRIAL :  cpu time    276.5357: real time    277.8669
    CORREC:  cpu time    294.0806: real time    297.2431
    CHARGE:  cpu time      0.1659: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time    573.6693: real time    578.1790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4673299E-04  (-0.9236233E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134681 magnetization       3.8416464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.81760210
  -Hartree energ DENC   =    -27090.73218200
  -exchange      EXHF   =      4801.95660070
  -V(xc)+E(xc)   XCENC  =      1967.21908434
  PAW double counting   =    319003.96180645  -318126.43824828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73541726
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80823904 eV

  energy without entropy =    -2095.80823904  energy(sigma->0) =    -2095.80823904
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1990: real time      0.2000
    SETDIJ:  cpu time      2.6703: real time      2.6787
    TRIAL :  cpu time    275.7731: real time    276.9664
    CORREC:  cpu time    276.3279: real time    277.4897
    CHARGE:  cpu time      0.1647: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time    555.1362: real time    557.5133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9233105E-05  (-0.2217294E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134575 magnetization       3.8416443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.81760210
  -Hartree energ DENC   =    -27090.73127297
  -exchange      EXHF   =      4801.95636404
  -V(xc)+E(xc)   XCENC  =      1967.21899935
  PAW double counting   =    319003.99327611  -318126.46993814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73579367
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80824828 eV

  energy without entropy =    -2095.80824828  energy(sigma->0) =    -2095.80824828
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1991: real time      0.2002
    SETDIJ:  cpu time      2.6780: real time      2.6880
    TRIAL :  cpu time    274.5431: real time    275.8814
    CORREC:  cpu time    275.7813: real time    277.1231
    CHARGE:  cpu time      0.1653: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time    553.3677: real time    556.0706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2217912E-05  (-0.6761725E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134548 magnetization       3.8416402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.81760210
  -Hartree energ DENC   =    -27090.72863144
  -exchange      EXHF   =      4801.95611251
  -V(xc)+E(xc)   XCENC  =      1967.21888343
  PAW double counting   =    319003.85776896  -318126.33444189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73805905
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80825050 eV

  energy without entropy =    -2095.80825050  energy(sigma->0) =    -2095.80825050
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1985: real time      0.1996
    SETDIJ:  cpu time      2.6763: real time      2.6864
    TRIAL :  cpu time    273.5420: real time    274.8470
    CORREC:  cpu time    276.7606: real time    278.1114
    EDDIAG:  cpu time    273.0177: real time    274.3460
    CHARGE:  cpu time      0.1688: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time    826.3756: real time    830.3842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6774499E-06  (-0.2282100E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134591 magnetization       3.8416382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.81760210
  -Hartree energ DENC   =    -27090.72898671
  -exchange      EXHF   =      4801.95619025
  -V(xc)+E(xc)   XCENC  =      1967.21888859
  PAW double counting   =    319003.80744063  -318126.28406064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73778167
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80825117 eV

  energy without entropy =    -2095.80825117  energy(sigma->0) =    -2095.80825117
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9367


 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  -5.2620       2  -5.0759       3  -5.3613       4  -5.0954       5  -5.1316
       6  -5.1144       7  -5.2075       8  -5.1459       9  -5.1565      10  -5.1599
      11  -5.3117      12  -5.0884      13  -5.1557      14  -5.2599      15  -5.1188
      16  -5.1329      17 -70.6345      18 -70.7545      19 -70.6933      20 -70.7536
      21 -70.7030      22 -70.7087      23 -70.6912      24 -70.7333      25 -70.6877
      26 -71.1069      27 -70.7606      28 -70.6996      29 -70.7417      30 -70.7496
      31 -70.8148      32 -81.9548      33 -82.0556      34 -82.0769      35 -82.1316
      36 -81.9646      37 -81.9645      38 -82.0104      39 -82.0028      40 -82.3106
      41 -81.9624      42 -82.0265      43 -81.9474      44 -82.1582      45 -81.9406
      46 -81.9854      47 -81.9335      48 -81.9594      49 -82.2704      50 -81.9811
      51 -81.9923      52 -81.9489      53 -81.9774      54 -81.9609      55 -81.9453
      56 -82.0235      57 -81.9416      58 -82.3294      59 -82.0043      60 -82.0497
      61 -81.9293      62 -82.0435      63 -81.9356      64 -81.9670      65 -81.6654
      66 -81.6534      67 -81.6208      68 -81.6212      69 -81.6483      70 -81.6148
      71 -81.5890      72 -81.6493      73 -81.5610      74 -82.9758      75 -81.6098
      76 -81.6333      77 -81.5981      78 -81.7034      79 -81.5995      80 -63.5656
      81 -63.3885      82 -63.4129      83 -63.3858      84 -64.0391      85 -63.3796
      86 -63.4306      87 -63.3537      88 -63.3866      89 -63.4462      90 -63.4530
      91 -63.5141      92 -63.4149      93 -63.3732      94 -63.5558      95 -63.4430
      96 -64.4186      97 -64.3851      98 -64.2650      99 -64.2250     100 -64.2222
     101 -64.2658     102 -64.2292     103 -64.2045     104 -64.2706     105 -64.1864
     106 -65.1191     107 -64.2333     108 -64.2674     109 -64.2075     110 -64.3392
     111 -64.2023     112 -63.3061     113 -64.1671     114 -63.3014     115 -63.3252
     116 -63.3056     117 -63.3549     118 -63.3037     119 -63.2954     120 -63.3285
     121 -63.2995     122 -63.5094     123 -63.4583     124 -63.4106     125 -63.2677
     126 -63.4183     127 -63.2907     128 -64.3793     129 -64.2227     130 -64.1297
     131 -64.1517     132 -64.1290     133 -64.1501     134 -64.1187     135 -64.0883
     136 -64.1515     137 -64.0710     138 -65.0131     139 -64.1094     140 -64.1352
     141 -64.0804     142 -64.2877     143 -64.0870     144 -64.0095     145 -63.0759
     146 -63.1534     147 -63.0577     148 -63.1093     149 -63.0749     150 -63.0933
     151 -63.0504     152 -63.1107     153 -63.0335     154 -64.3090     155 -63.0862
     156 -63.0816     157 -63.0877     158 -63.1501     159 -63.0941     160 -64.1400
     161 -64.3405     162 -64.1971     163 -64.1870     164 -64.1025     165 -64.1366
     166 -64.1474     167 -64.1299     168 -64.3150     169 -64.1023     170 -64.3140
     171 -64.1255     172 -64.2765     173 -64.1016     174 -64.1606     175 -64.0766
     176 -63.1190     177 -63.0211     178 -66.9590     179 -63.0750     180 -63.0777
     181 -63.0452     182 -63.1685     183 -63.0590     184 -63.4331     185 -63.1365
     186 -63.1197     187 -63.0475     188 -63.0750     189 -63.1407     190 -63.0568
     191 -63.0819     192 -64.2680     193 -64.1882     194 -64.4636     195 -64.2679
     196 -64.2408     197 -64.1696     198 -64.2874     199 -64.2008     200 -64.2134
     201 -64.5242     202 -64.2075     203 -64.2119     204 -64.1874     205 -64.3169
     206 -64.1818     207 -64.1943     208 -42.8631



 E-fermi :  -1.5109     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5109016141

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7556      1.00000
      2     -23.8545      1.00000
      3     -23.7341      1.00000
      4     -23.7226      1.00000
      5     -23.6975      1.00000
      6     -23.6180      1.00000
      7     -23.5657      1.00000
      8     -23.5338      1.00000
      9     -23.4841      1.00000
     10     -23.4754      1.00000
     11     -23.3458      1.00000
     12     -23.3325      1.00000
     13     -23.2878      1.00000
     14     -23.2376      1.00000
     15     -23.2110      1.00000
     16     -23.2040      1.00000
     17     -23.1875      1.00000
     18     -23.1580      1.00000
     19     -23.0655      1.00000
     20     -23.0304      1.00000
     21     -22.9927      1.00000
     22     -22.9825      1.00000
     23     -22.9625      1.00000
     24     -22.9409      1.00000
     25     -22.9347      1.00000
     26     -22.9153      1.00000
     27     -22.9060      1.00000
     28     -22.8773      1.00000
     29     -22.8591      1.00000
     30     -22.7051      1.00000
     31     -22.6005      1.00000
     32     -22.5843      1.00000
     33     -22.5492      1.00000
     34     -22.4668      1.00000
     35     -22.4548      1.00000
     36     -22.3767      1.00000
     37     -22.3619      1.00000
     38     -22.3278      1.00000
     39     -22.3036      1.00000
     40     -22.2847      1.00000
     41     -22.2737      1.00000
     42     -22.2674      1.00000
     43     -22.2595      1.00000
     44     -22.2224      1.00000
     45     -22.1938      1.00000
     46     -22.1276      1.00000
     47     -22.1142      1.00000
     48     -21.9627      1.00000
     49     -21.9037      1.00000
     50     -21.8804      1.00000
     51     -21.8632      1.00000
     52     -21.8533      1.00000
     53     -21.8525      1.00000
     54     -21.8455      1.00000
     55     -21.7982      1.00000
     56     -21.7971      1.00000
     57     -21.7745      1.00000
     58     -21.7681      1.00000
     59     -21.7624      1.00000
     60     -21.7540      1.00000
     61     -21.7499      1.00000
     62     -21.7478      1.00000
     63     -21.7431      1.00000
     64     -21.7346      1.00000
     65     -21.7272      1.00000
     66     -21.7197      1.00000
     67     -21.7138      1.00000
     68     -21.7060      1.00000
     69     -21.6718      1.00000
     70     -21.6188      1.00000
     71     -21.4929      1.00000
     72     -21.4848      1.00000
     73     -21.4625      1.00000
     74     -21.4165      1.00000
     75     -21.4061      1.00000
     76     -21.3826      1.00000
     77     -21.3654      1.00000
     78     -21.3490      1.00000
     79     -21.3308      1.00000
     80     -21.3202      1.00000
     81     -21.3030      1.00000
     82     -21.2952      1.00000
     83     -21.2772      1.00000
     84     -21.2623      1.00000
     85     -21.2011      1.00000
     86     -21.1659      1.00000
     87     -21.1024      1.00000
     88     -21.0847      1.00000
     89     -21.0802      1.00000
     90     -21.0743      1.00000
     91     -21.0579      1.00000
     92     -21.0470      1.00000
     93     -21.0360      1.00000
     94     -21.0036      1.00000
     95     -20.9998      1.00000
     96     -20.9883      1.00000
     97     -20.9813      1.00000
     98     -20.9618      1.00000
     99     -20.9604      1.00000
    100     -20.9414      1.00000
    101     -20.9340      1.00000
    102     -20.9273      1.00000
    103     -20.9177      1.00000
    104     -20.9086      1.00000
    105     -20.9032      1.00000
    106     -20.8964      1.00000
    107     -20.8863      1.00000
    108     -20.8733      1.00000
    109     -20.8705      1.00000
    110     -20.8670      1.00000
    111     -20.8609      1.00000
    112     -20.8562      1.00000
    113     -20.8250      1.00000
    114     -20.8161      1.00000
    115     -20.7327      1.00000
    116     -20.7178      1.00000
    117     -20.7114      1.00000
    118     -20.6914      1.00000
    119     -20.6674      1.00000
    120     -20.6588      1.00000
    121     -20.6348      1.00000
    122     -20.5478      1.00000
    123     -20.5430      1.00000
    124     -20.5292      1.00000
    125     -20.5096      1.00000
    126     -20.4962      1.00000
    127     -20.4835      1.00000
    128     -20.4568      1.00000
    129     -13.6556      1.00000
    130     -13.6058      1.00000
    131     -13.5946      1.00000
    132     -13.5889      1.00000
    133     -13.5627      1.00000
    134     -13.5417      1.00000
    135     -13.5350      1.00000
    136     -13.5220      1.00000
    137     -13.5109      1.00000
    138     -13.5100      1.00000
    139     -13.5081      1.00000
    140     -13.4783      1.00000
    141     -13.4685      1.00000
    142     -13.4647      1.00000
    143     -13.4409      1.00000
    144     -13.4399      1.00000
    145     -13.4353      1.00000
    146     -13.4295      1.00000
    147     -13.4135      1.00000
    148     -13.4123      1.00000
    149     -13.4114      1.00000
    150     -13.4103      1.00000
    151     -13.4090      1.00000
    152     -13.4068      1.00000
    153     -13.4002      1.00000
    154     -13.3955      1.00000
    155     -13.3939      1.00000
    156     -13.3826      1.00000
    157     -13.3822      1.00000
    158     -13.3767      1.00000
    159     -13.3758      1.00000
    160     -13.3699      1.00000
    161     -13.3678      1.00000
    162     -13.3654      1.00000
    163     -13.3635      1.00000
    164     -13.3555      1.00000
    165     -13.3550      1.00000
    166     -13.3541      1.00000
    167     -13.3456      1.00000
    168     -13.3418      1.00000
    169     -13.3367      1.00000
    170     -13.3357      1.00000
    171     -13.3356      1.00000
    172     -13.3235      1.00000
    173     -13.3170      1.00000
    174     -13.3012      1.00000
    175     -13.2930      1.00000
    176     -13.2836      1.00000
    177     -11.7514      1.00000
    178     -11.4756      1.00000
    179     -11.4038      1.00000
    180     -11.2897      1.00000
    181     -11.1299      1.00000
    182     -11.0518      1.00000
    183     -10.8973      1.00000
    184     -10.8794      1.00000
    185     -10.7972      1.00000
    186     -10.7481      1.00000
    187     -10.7319      1.00000
    188     -10.6742      1.00000
    189     -10.6176      1.00000
    190     -10.5966      1.00000
    191     -10.5678      1.00000
    192     -10.4718      1.00000
    193     -10.3257      1.00000
    194     -10.1876      1.00000
    195     -10.1444      1.00000
    196     -10.0967      1.00000
    197     -10.0815      1.00000
    198     -10.0099      1.00000
    199     -10.0030      1.00000
    200      -9.9525      1.00000
    201      -9.8755      1.00000
    202      -9.8468      1.00000
    203      -9.8269      1.00000
    204      -9.7600      1.00000
    205      -9.7028      1.00000
    206      -9.6156      1.00000
    207      -9.5153      1.00000
    208      -9.3496      1.00000
    209      -9.2951      1.00000
    210      -9.2165      1.00000
    211      -9.0610      1.00000
    212      -8.9763      1.00000
    213      -8.9110      1.00000
    214      -8.8717      1.00000
    215      -8.8385      1.00000
    216      -8.8249      1.00000
    217      -8.8136      1.00000
    218      -8.7798      1.00000
    219      -8.7552      1.00000
    220      -8.7536      1.00000
    221      -8.6398      1.00000
    222      -8.5632      1.00000
    223      -8.5183      1.00000
    224      -8.4094      1.00000
    225      -8.3655      1.00000
    226      -8.2506      1.00000
    227      -8.2271      1.00000
    228      -8.1773      1.00000
    229      -8.1352      1.00000
    230      -8.0739      1.00000
    231      -8.0162      1.00000
    232      -7.9761      1.00000
    233      -7.9619      1.00000
    234      -7.9253      1.00000
    235      -7.9078      1.00000
    236      -7.8981      1.00000
    237      -7.8900      1.00000
    238      -7.8639      1.00000
    239      -7.8491      1.00000
    240      -7.8191      1.00000
    241      -7.8113      1.00000
    242      -7.8085      1.00000
    243      -7.7838      1.00000
    244      -7.7510      1.00000
    245      -7.7299      1.00000
    246      -7.7084      1.00000
    247      -7.6851      1.00000
    248      -7.6609      1.00000
    249      -7.6523      1.00000
    250      -7.6340      1.00000
    251      -7.5711      1.00000
    252      -7.5189      1.00000
    253      -7.5067      1.00000
    254      -7.4952      1.00000
    255      -7.4742      1.00000
    256      -7.4397      1.00000
    257      -7.4319      1.00000
    258      -7.3837      1.00000
    259      -7.3494      1.00000
    260      -7.3143      1.00000
    261      -7.2910      1.00000
    262      -7.2582      1.00000
    263      -7.0114      1.00000
    264      -6.8939      1.00000
    265      -6.8663      1.00000
    266      -6.8261      1.00000
    267      -6.7729      1.00000
    268      -6.7617      1.00000
    269      -6.7427      1.00000
    270      -6.7382      1.00000
    271      -6.7050      1.00000
    272      -6.7001      1.00000
    273      -6.6928      1.00000
    274      -6.6759      1.00000
    275      -6.6461      1.00000
    276      -6.6277      1.00000
    277      -6.6012      1.00000
    278      -6.5835      1.00000
    279      -6.5699      1.00000
    280      -6.5358      1.00000
    281      -6.5231      1.00000
    282      -6.5016      1.00000
    283      -6.4682      1.00000
    284      -6.4400      1.00000
    285      -6.4247      1.00000
    286      -6.3750      1.00000
    287      -6.3664      1.00000
    288      -6.3651      1.00000
    289      -6.3468      1.00000
    290      -6.3366      1.00000
    291      -6.3115      1.00000
    292      -6.2819      1.00000
    293      -6.2674      1.00000
    294      -6.2439      1.00000
    295      -6.2317      1.00000
    296      -6.2105      1.00000
    297      -6.2022      1.00000
    298      -6.1960      1.00000
    299      -6.1845      1.00000
    300      -6.1417      1.00000
    301      -6.1123      1.00000
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    309      -5.9924      1.00000
    310      -5.9709      1.00000
    311      -5.9424      1.00000
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    314      -5.7865      1.00000
    315      -5.7469      1.00000
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    318      -5.6670      1.00000
    319      -5.6365      1.00000
    320      -5.5967      1.00000
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    519      -2.6246      1.00000
    520      -2.6005      1.00000
    521      -2.5917      1.00000
    522      -2.5682      1.00000
    523      -2.5460      1.00000
    524      -2.5331      1.00000
    525      -2.5282      1.00000
    526      -2.5182      1.00000
    527      -2.5079      1.00000
    528      -2.4943      1.00000
    529      -2.4833      1.00000
    530      -2.4699      1.00000
    531      -2.4567      1.00000
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    533      -2.4447      1.00000
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    537      -2.3764      1.00000
    538      -2.3748      1.00000
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    540      -2.3212      1.00000
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    550      -2.0878      1.00000
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    552      -2.0138      1.00000
    553      -2.0011      1.00000
    554      -1.9624      1.00000
    555      -1.9286      1.00000
    556      -1.9121      1.00000
    557      -1.9006      1.00000
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    573       7.3131      0.00000
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    575       7.4504      0.00000
    576       7.5133      0.00000
    577       7.5544      0.00000
    578       7.5860      0.00000
    579       7.9450      0.00000
    580       8.1856      0.00000
    581       8.2895      0.00000
    582       8.3424      0.00000
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    584       8.4137      0.00000
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    644       9.9850      0.00000
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    678      10.7018      0.00000
    679      10.7326      0.00000
    680      10.7605      0.00000
 Fermi energy:        -1.5109016141

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0752      1.00000
      2     -23.7399      1.00000
      3     -23.7113      1.00000
      4     -23.6903      1.00000
      5     -23.6181      1.00000
      6     -23.5901      1.00000
      7     -23.5591      1.00000
      8     -23.5328      1.00000
      9     -23.4781      1.00000
     10     -23.3276      1.00000
     11     -23.3123      1.00000
     12     -23.2804      1.00000
     13     -23.2348      1.00000
     14     -23.2090      1.00000
     15     -23.2030      1.00000
     16     -23.1803      1.00000
     17     -23.1577      1.00000
     18     -23.0841      1.00000
     19     -23.0197      1.00000
     20     -22.9855      1.00000
     21     -22.9740      1.00000
     22     -22.9544      1.00000
     23     -22.9399      1.00000
     24     -22.9304      1.00000
     25     -22.9152      1.00000
     26     -22.9057      1.00000
     27     -22.8772      1.00000
     28     -22.8590      1.00000
     29     -22.7588      1.00000
     30     -22.5876      1.00000
     31     -22.5599      1.00000
     32     -22.5405      1.00000
     33     -22.4666      1.00000
     34     -22.4561      1.00000
     35     -22.3772      1.00000
     36     -22.3593      1.00000
     37     -22.3190      1.00000
     38     -22.3016      1.00000
     39     -22.2797      1.00000
     40     -22.2715      1.00000
     41     -22.2586      1.00000
     42     -22.2487      1.00000
     43     -22.2219      1.00000
     44     -22.1921      1.00000
     45     -22.1186      1.00000
     46     -22.1016      1.00000
     47     -21.9581      1.00000
     48     -21.9004      1.00000
     49     -21.8782      1.00000
     50     -21.8593      1.00000
     51     -21.8511      1.00000
     52     -21.8449      1.00000
     53     -21.7980      1.00000
     54     -21.7970      1.00000
     55     -21.7745      1.00000
     56     -21.7679      1.00000
     57     -21.7624      1.00000
     58     -21.7540      1.00000
     59     -21.7500      1.00000
     60     -21.7487      1.00000
     61     -21.7430      1.00000
     62     -21.7346      1.00000
     63     -21.7275      1.00000
     64     -21.7196      1.00000
     65     -21.7138      1.00000
     66     -21.6739      1.00000
     67     -21.6675      1.00000
     68     -21.5130      1.00000
     69     -21.4994      1.00000
     70     -21.4726      1.00000
     71     -21.4303      1.00000
     72     -21.4156      1.00000
     73     -21.4023      1.00000
     74     -21.3736      1.00000
     75     -21.3581      1.00000
     76     -21.3374      1.00000
     77     -21.3221      1.00000
     78     -21.3063      1.00000
     79     -21.3017      1.00000
     80     -21.2967      1.00000
     81     -21.2771      1.00000
     82     -21.2694      1.00000
     83     -21.2577      1.00000
     84     -21.2374      1.00000
     85     -21.1681      1.00000
     86     -21.1439      1.00000
     87     -21.0882      1.00000
     88     -21.0798      1.00000
     89     -21.0740      1.00000
     90     -21.0649      1.00000
     91     -21.0553      1.00000
     92     -21.0358      1.00000
     93     -21.0028      1.00000
     94     -20.9990      1.00000
     95     -20.9876      1.00000
     96     -20.9814      1.00000
     97     -20.9622      1.00000
     98     -20.9585      1.00000
     99     -20.9552      1.00000
    100     -20.9372      1.00000
    101     -20.9292      1.00000
    102     -20.9210      1.00000
    103     -20.9162      1.00000
    104     -20.9084      1.00000
    105     -20.9006      1.00000
    106     -20.8944      1.00000
    107     -20.8862      1.00000
    108     -20.8732      1.00000
    109     -20.8703      1.00000
    110     -20.8662      1.00000
    111     -20.8606      1.00000
    112     -20.8557      1.00000
    113     -20.8249      1.00000
    114     -20.8161      1.00000
    115     -20.7323      1.00000
    116     -20.7176      1.00000
    117     -20.7113      1.00000
    118     -20.6914      1.00000
    119     -20.6673      1.00000
    120     -20.6587      1.00000
    121     -20.6348      1.00000
    122     -20.5478      1.00000
    123     -20.5429      1.00000
    124     -20.5291      1.00000
    125     -20.5096      1.00000
    126     -20.4962      1.00000
    127     -20.4835      1.00000
    128     -20.4568      1.00000
    129     -13.6555      1.00000
    130     -13.6055      1.00000
    131     -13.5946      1.00000
    132     -13.5881      1.00000
    133     -13.5627      1.00000
    134     -13.5415      1.00000
    135     -13.5341      1.00000
    136     -13.5220      1.00000
    137     -13.5109      1.00000
    138     -13.5097      1.00000
    139     -13.5079      1.00000
    140     -13.4769      1.00000
    141     -13.4685      1.00000
    142     -13.4647      1.00000
    143     -13.4409      1.00000
    144     -13.4399      1.00000
    145     -13.4353      1.00000
    146     -13.4295      1.00000
    147     -13.4135      1.00000
    148     -13.4123      1.00000
    149     -13.4114      1.00000
    150     -13.4103      1.00000
    151     -13.4090      1.00000
    152     -13.4068      1.00000
    153     -13.4001      1.00000
    154     -13.3955      1.00000
    155     -13.3939      1.00000
    156     -13.3826      1.00000
    157     -13.3822      1.00000
    158     -13.3767      1.00000
    159     -13.3758      1.00000
    160     -13.3699      1.00000
    161     -13.3678      1.00000
    162     -13.3654      1.00000
    163     -13.3635      1.00000
    164     -13.3555      1.00000
    165     -13.3550      1.00000
    166     -13.3541      1.00000
    167     -13.3456      1.00000
    168     -13.3418      1.00000
    169     -13.3367      1.00000
    170     -13.3357      1.00000
    171     -13.3356      1.00000
    172     -13.3235      1.00000
    173     -13.3170      1.00000
    174     -13.3012      1.00000
    175     -13.2930      1.00000
    176     -13.2836      1.00000
    177     -11.7062      1.00000
    178     -11.4481      1.00000
    179     -11.3780      1.00000
    180     -11.2799      1.00000
    181     -11.0592      1.00000
    182     -10.9934      1.00000
    183     -10.8781      1.00000
    184     -10.8412      1.00000
    185     -10.7472      1.00000
    186     -10.7442      1.00000
    187     -10.6856      1.00000
    188     -10.6468      1.00000
    189     -10.6032      1.00000
    190     -10.5820      1.00000
    191     -10.5434      1.00000
    192     -10.4496      1.00000
    193     -10.2139      1.00000
    194     -10.1356      1.00000
    195     -10.1036      1.00000
    196     -10.0435      1.00000
    197     -10.0100      1.00000
    198      -9.9845      1.00000
    199      -9.9482      1.00000
    200      -9.8699      1.00000
    201      -9.8483      1.00000
    202      -9.7988      1.00000
    203      -9.7572      1.00000
    204      -9.7002      1.00000
    205      -9.2693      1.00000
    206      -9.1317      1.00000
    207      -8.9910      1.00000
    208      -8.9430      1.00000
    209      -8.8993      1.00000
    210      -8.8354      1.00000
    211      -8.8270      1.00000
    212      -8.8107      1.00000
    213      -8.8011      1.00000
    214      -8.7734      1.00000
    215      -8.7565      1.00000
    216      -8.6651      1.00000
    217      -8.5631      1.00000
    218      -8.4679      1.00000
    219      -8.4033      1.00000
    220      -8.3751      1.00000
    221      -8.2767      1.00000
    222      -8.1888      1.00000
    223      -8.1419      1.00000
    224      -8.0376      1.00000
    225      -8.0015      1.00000
    226      -7.9947      1.00000
    227      -7.9662      1.00000
    228      -7.9553      1.00000
    229      -7.9221      1.00000
    230      -7.9017      1.00000
    231      -7.8901      1.00000
    232      -7.8869      1.00000
    233      -7.8403      1.00000
    234      -7.8303      1.00000
    235      -7.8177      1.00000
    236      -7.8018      1.00000
    237      -7.7768      1.00000
    238      -7.7671      1.00000
    239      -7.7380      1.00000
    240      -7.7176      1.00000
    241      -7.7050      1.00000
    242      -7.6725      1.00000
    243      -7.6532      1.00000
    244      -7.6501      1.00000
    245      -7.5830      1.00000
    246      -7.5303      1.00000
    247      -7.5183      1.00000
    248      -7.5124      1.00000
    249      -7.4775      1.00000
    250      -7.4545      1.00000
    251      -7.4494      1.00000
    252      -7.3941      1.00000
    253      -7.3642      1.00000
    254      -7.3494      1.00000
    255      -7.3197      1.00000
    256      -7.2919      1.00000
    257      -7.2433      1.00000
    258      -6.9969      1.00000
    259      -6.8896      1.00000
    260      -6.8752      1.00000
    261      -6.8418      1.00000
    262      -6.7827      1.00000
    263      -6.7582      1.00000
    264      -6.7489      1.00000
    265      -6.7382      1.00000
    266      -6.7061      1.00000
    267      -6.6948      1.00000
    268      -6.6834      1.00000
    269      -6.6816      1.00000
    270      -6.6533      1.00000
    271      -6.6354      1.00000
    272      -6.6024      1.00000
    273      -6.5865      1.00000
    274      -6.5678      1.00000
    275      -6.5439      1.00000
    276      -6.5248      1.00000
    277      -6.5094      1.00000
    278      -6.4669      1.00000
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    280      -6.4247      1.00000
    281      -6.4113      1.00000
    282      -6.3696      1.00000
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    285      -6.3279      1.00000
    286      -6.3130      1.00000
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    289      -6.2410      1.00000
    290      -6.2313      1.00000
    291      -6.2027      1.00000
    292      -6.1928      1.00000
    293      -6.1814      1.00000
    294      -6.1642      1.00000
    295      -6.1395      1.00000
    296      -6.1181      1.00000
    297      -6.1092      1.00000
    298      -6.0781      1.00000
    299      -6.0653      1.00000
    300      -6.0433      1.00000
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    303      -6.0020      1.00000
    304      -5.9905      1.00000
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    315      -5.5113      1.00000
    316      -5.4964      1.00000
    317      -5.4493      1.00000
    318      -5.4335      1.00000
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    415      -3.8538      1.00000
    416      -3.8262      1.00000
    417      -3.8152      1.00000
    418      -3.7945      1.00000
    419      -3.7694      1.00000
    420      -3.7487      1.00000
    421      -3.7301      1.00000
    422      -3.7265      1.00000
    423      -3.7104      1.00000
    424      -3.6901      1.00000
    425      -3.6771      1.00000
    426      -3.6537      1.00000
    427      -3.6426      1.00000
    428      -3.6258      1.00000
    429      -3.6007      1.00000
    430      -3.5916      1.00000
    431      -3.5781      1.00000
    432      -3.5751      1.00000
    433      -3.5702      1.00000
    434      -3.5556      1.00000
    435      -3.5119      1.00000
    436      -3.5034      1.00000
    437      -3.4907      1.00000
    438      -3.4828      1.00000
    439      -3.4807      1.00000
    440      -3.4756      1.00000
    441      -3.4650      1.00000
    442      -3.4557      1.00000
    443      -3.4468      1.00000
    444      -3.4346      1.00000
    445      -3.4205      1.00000
    446      -3.4090      1.00000
    447      -3.4032      1.00000
    448      -3.3987      1.00000
    449      -3.3905      1.00000
    450      -3.3777      1.00000
    451      -3.3622      1.00000
    452      -3.3243      1.00000
    453      -3.3110      1.00000
    454      -3.3071      1.00000
    455      -3.2977      1.00000
    456      -3.2807      1.00000
    457      -3.2753      1.00000
    458      -3.2549      1.00000
    459      -3.2438      1.00000
    460      -3.2345      1.00000
    461      -3.2262      1.00000
    462      -3.2160      1.00000
    463      -3.2082      1.00000
    464      -3.1907      1.00000
    465      -3.1832      1.00000
    466      -3.1790      1.00000
    467      -3.1612      1.00000
    468      -3.1442      1.00000
    469      -3.1408      1.00000
    470      -3.1273      1.00000
    471      -3.1084      1.00000
    472      -3.0970      1.00000
    473      -3.0794      1.00000
    474      -3.0626      1.00000
    475      -3.0592      1.00000
    476      -3.0442      1.00000
    477      -3.0213      1.00000
    478      -3.0176      1.00000
    479      -3.0140      1.00000
    480      -3.0029      1.00000
    481      -2.9977      1.00000
    482      -2.9870      1.00000
    483      -2.9838      1.00000
    484      -2.9677      1.00000
    485      -2.9566      1.00000
    486      -2.9356      1.00000
    487      -2.9321      1.00000
    488      -2.9059      1.00000
    489      -2.8979      1.00000
    490      -2.8925      1.00000
    491      -2.8617      1.00000
    492      -2.8480      1.00000
    493      -2.8472      1.00000
    494      -2.8287      1.00000
    495      -2.8207      1.00000
    496      -2.8120      1.00000
    497      -2.8091      1.00000
    498      -2.7977      1.00000
    499      -2.7864      1.00000
    500      -2.7698      1.00000
    501      -2.7570      1.00000
    502      -2.7405      1.00000
    503      -2.7248      1.00000
    504      -2.7162      1.00000
    505      -2.7068      1.00000
    506      -2.6985      1.00000
    507      -2.6921      1.00000
    508      -2.6739      1.00000
    509      -2.6674      1.00000
    510      -2.6522      1.00000
    511      -2.6468      1.00000
    512      -2.6450      1.00000
    513      -2.6248      1.00000
    514      -2.5983      1.00000
    515      -2.5855      1.00000
    516      -2.5621      1.00000
    517      -2.5542      1.00000
    518      -2.5462      1.00000
    519      -2.5294      1.00000
    520      -2.5230      1.00000
    521      -2.5073      1.00000
    522      -2.4919      1.00000
    523      -2.4886      1.00000
    524      -2.4795      1.00000
    525      -2.4609      1.00000
    526      -2.4544      1.00000
    527      -2.4487      1.00000
    528      -2.4271      1.00000
    529      -2.4084      1.00000
    530      -2.3920      1.00000
    531      -2.3796      1.00000
    532      -2.3758      1.00000
    533      -2.3688      1.00000
    534      -2.3210      1.00000
    535      -2.3084      1.00000
    536      -2.2953      1.00000
    537      -2.2817      1.00000
    538      -2.2701      1.00000
    539      -2.2539      1.00000
    540      -2.1969      1.00000
    541      -2.1832      1.00000
    542      -2.1543      1.00000
    543      -2.1289      1.00000
    544      -2.0879      1.00000
    545      -2.0687      1.00000
    546      -2.0137      1.00000
    547      -2.0012      1.00000
    548      -1.9623      1.00000
    549      -1.9284      1.00000
    550      -1.9116      1.00000
    551      -1.9006      1.00000
    552      -1.8971      1.00000
    553      -1.8767      1.00000
    554      -1.8653      1.00000
    555      -1.8552      1.00000
    556      -1.8296      1.00000
    557      -1.8023      1.00000
    558      -1.7745      1.00000
    559      -1.7558      1.00000
    560       0.5006      0.00000
    561       3.6000      0.00000
    562       3.7902      0.00000
    563       3.9196      0.00000
    564       4.4271      0.00000
    565       4.5915      0.00000
    566       5.8319      0.00000
    567       6.9969      0.00000
    568       7.1227      0.00000
    569       7.1592      0.00000
    570       7.1664      0.00000
    571       7.2434      0.00000
    572       7.2700      0.00000
    573       7.3378      0.00000
    574       7.3462      0.00000
    575       7.4621      0.00000
    576       7.5349      0.00000
    577       7.5623      0.00000
    578       7.5896      0.00000
    579       7.9532      0.00000
    580       8.2431      0.00000
    581       8.3371      0.00000
    582       8.3679      0.00000
    583       8.4077      0.00000
    584       8.4451      0.00000
    585       8.4544      0.00000
    586       8.4741      0.00000
    587       8.5382      0.00000
    588       8.5720      0.00000
    589       8.6090      0.00000
    590       8.6558      0.00000
    591       8.6935      0.00000
    592       8.7472      0.00000
    593       8.8428      0.00000
    594       8.8605      0.00000
    595       8.8803      0.00000
    596       8.9659      0.00000
    597       9.0017      0.00000
    598       9.0481      0.00000
    599       9.1082      0.00000
    600       9.1236      0.00000
    601       9.1814      0.00000
    602       9.2075      0.00000
    603       9.2273      0.00000
    604       9.2588      0.00000
    605       9.2704      0.00000
    606       9.2875      0.00000
    607       9.3026      0.00000
    608       9.3065      0.00000
    609       9.3340      0.00000
    610       9.3552      0.00000
    611       9.3748      0.00000
    612       9.3895      0.00000
    613       9.4003      0.00000
    614       9.4209      0.00000
    615       9.4390      0.00000
    616       9.4495      0.00000
    617       9.4862      0.00000
    618       9.4941      0.00000
    619       9.5026      0.00000
    620       9.5350      0.00000
    621       9.5586      0.00000
    622       9.6011      0.00000
    623       9.6141      0.00000
    624       9.6255      0.00000
    625       9.6816      0.00000
    626       9.6863      0.00000
    627       9.6976      0.00000
    628       9.7339      0.00000
    629       9.7475      0.00000
    630       9.7728      0.00000
    631       9.7931      0.00000
    632       9.7980      0.00000
    633       9.8163      0.00000
    634       9.8296      0.00000
    635       9.8312      0.00000
    636       9.8414      0.00000
    637       9.8451      0.00000
    638       9.8654      0.00000
    639       9.8747      0.00000
    640       9.8914      0.00000
    641       9.9207      0.00000
    642       9.9418      0.00000
    643       9.9780      0.00000
    644       9.9934      0.00000
    645      10.0182      0.00000
    646      10.0505      0.00000
    647      10.0767      0.00000
    648      10.0944      0.00000
    649      10.1238      0.00000
    650      10.1471      0.00000
    651      10.1730      0.00000
    652      10.1972      0.00000
    653      10.2207      0.00000
    654      10.2456      0.00000
    655      10.2538      0.00000
    656      10.2647      0.00000
    657      10.3051      0.00000
    658      10.3188      0.00000
    659      10.3375      0.00000
    660      10.3584      0.00000
    661      10.3643      0.00000
    662      10.3780      0.00000
    663      10.3941      0.00000
    664      10.4027      0.00000
    665      10.4327      0.00000
    666      10.4356      0.00000
    667      10.4939      0.00000
    668      10.5258      0.00000
    669      10.5422      0.00000
    670      10.5486      0.00000
    671      10.5734      0.00000
    672      10.5925      0.00000
    673      10.5964      0.00000
    674      10.6119      0.00000
    675      10.6215      0.00000
    676      10.6562      0.00000
    677      10.6819      0.00000
    678      10.7106      0.00000
    679      10.7226      0.00000
    680      10.7509      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.811  -0.079   0.138  -0.042   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.574   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.048  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.811  -0.079   0.138   0.833   0.083  -0.125   0.046   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.574   0.013   0.083   0.608  -0.008   0.060   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.125  -0.008   0.584  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.042  -0.055   0.048   0.046   0.060  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.703
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.694   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.293
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.294
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143        0.000  -0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    504.4230: real time    506.7626
    FORNL :  cpu time      0.8040: real time      0.8084
    STRESS:  cpu time      2.4199: real time      2.4317
    FORCOR:  cpu time      0.1944: real time      0.1952
    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  -14527.63702-13349.37837-14538.46401   290.10492  -263.85057   851.68857
  Hartree  8697.99534  9742.73560  8649.99885   181.12627  -190.42838   692.51248
  E(xc)   -3261.23795 -3257.20218 -3260.40911    -0.92146     0.10573     0.38075
  Local  -10015.86853-12219.66782 -9920.96868  -465.51166   454.42580 -1543.80253
  n-local  -530.20130  -580.35031  -543.83720    13.05864    -2.19383    -4.58155
  augment   652.06339   658.07095   652.02806    -4.10790     0.30703    -0.37044
  Kinetic 19625.35925 19639.24845 19610.70196   -11.36572    12.41545     2.60468
  Fock    -3085.38259 -3082.40107 -3085.08500    -0.08889    -1.03115     0.53708
  -------------------------------------------------------------------------------------
  Total     -47.68903   -51.72438   -38.81477     2.29419     9.75010    -1.03095
  in kB     -25.21036   -27.34361   -20.51907     1.21280     5.15430    -0.54500
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
   0.484E+01 -.402E+01 0.235E+02   -.527E+01 0.440E+01 -.230E+02   0.312E+00 -.276E+00 -.318E+00
   0.204E+01 -.102E+02 0.250E+02   -.237E+01 0.986E+01 -.244E+02   0.241E+00 0.227E+00 -.415E+00
   0.279E+02 -.107E+02 0.320E+02   -.273E+02 0.940E+01 -.314E+02   -.454E+00 0.952E+00 -.439E+00
   0.528E+01 -.799E+01 0.287E+02   -.551E+01 0.764E+01 -.283E+02   0.167E+00 0.255E+00 -.354E+00
   0.387E+01 -.581E+01 0.276E+02   -.416E+01 0.558E+01 -.271E+02   0.214E+00 0.170E+00 -.389E+00
   0.710E+01 -.734E+01 0.236E+02   -.735E+01 0.704E+01 -.231E+02   0.182E+00 0.218E+00 -.349E+00
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   -.191E+01 0.681E+02 0.883E+02   0.173E+01 -.821E+02 -.107E+03   0.137E+00 0.113E+02 0.155E+02
   0.119E+01 0.766E+02 0.978E+02   0.267E+01 -.871E+02 -.121E+03   -.313E+01 0.853E+01 0.185E+02
   -.486E+01 0.756E+02 0.890E+02   0.502E+01 -.900E+02 -.108E+03   -.135E+00 0.117E+02 0.154E+02
   -.427E+01 0.696E+02 0.881E+02   0.372E+01 -.834E+02 -.107E+03   0.433E+00 0.112E+02 0.155E+02
   -.396E+01 0.676E+02 0.808E+02   0.352E+01 -.818E+02 -.996E+02   0.352E+00 0.115E+02 0.152E+02
   -.240E+01 0.727E+02 0.945E+02   0.204E+01 -.865E+02 -.114E+03   0.287E+00 0.112E+02 0.159E+02
   0.193E+01 0.756E+02 0.870E+02   -.236E+01 -.897E+02 -.106E+03   0.339E+00 0.114E+02 0.153E+02
   0.140E+02 0.817E+01 -.148E+03   -.194E+02 -.898E+01 0.174E+03   0.442E+01 0.648E+00 -.208E+02
   0.130E+02 -.188E+01 -.153E+03   -.172E+02 0.327E+01 0.177E+03   0.343E+01 -.113E+01 -.197E+02
   0.132E+02 0.136E+02 -.143E+03   -.190E+02 -.148E+02 0.169E+03   0.467E+01 0.943E+00 -.203E+02
   0.150E+02 0.114E+02 -.147E+03   -.214E+02 -.124E+02 0.171E+03   0.518E+01 0.737E+00 -.193E+02
   0.129E+02 0.867E+01 -.149E+03   -.179E+02 -.945E+01 0.174E+03   0.411E+01 0.615E+00 -.203E+02
   0.932E+01 0.465E+01 -.148E+03   -.140E+02 -.500E+01 0.173E+03   0.378E+01 0.280E+00 -.202E+02
   0.618E+01 0.940E+01 -.147E+03   -.107E+02 -.103E+02 0.172E+03   0.368E+01 0.733E+00 -.202E+02
   0.125E+02 0.125E+02 -.148E+03   -.179E+02 -.137E+02 0.173E+03   0.440E+01 0.934E+00 -.202E+02
   -.269E+01 -.116E+02 0.154E+03   0.855E+01 0.132E+02 -.180E+03   -.474E+01 -.122E+01 0.205E+02
   -.113E+02 -.769E+01 0.145E+03   0.164E+02 0.862E+01 -.171E+03   -.415E+01 -.743E+00 0.203E+02
   -.150E+02 -.906E+01 0.148E+03   0.210E+02 0.858E+01 -.173E+03   -.484E+01 0.411E+00 0.203E+02
   -.127E+02 -.942E+01 0.148E+03   0.182E+02 0.979E+01 -.173E+03   -.447E+01 -.292E+00 0.203E+02
   -.261E+02 -.200E+02 0.154E+03   0.305E+02 0.216E+02 -.179E+03   -.353E+01 -.132E+01 0.205E+02
   -.116E+02 -.699E+01 0.143E+03   0.166E+02 0.786E+01 -.168E+03   -.401E+01 -.696E+00 0.202E+02
   -.144E+02 -.478E+01 0.149E+03   0.197E+02 0.525E+01 -.174E+03   -.426E+01 -.371E+00 0.203E+02
   -.144E+02 -.908E+01 0.147E+03   0.196E+02 0.970E+01 -.172E+03   -.425E+01 -.496E+00 0.202E+02
   -.102E+03 0.392E+02 -.769E+01   0.122E+03 -.456E+02 0.112E+02   -.161E+02 0.522E+01 -.282E+01
   -.107E+03 0.382E+02 -.769E+01   0.127E+03 -.447E+02 0.113E+02   -.162E+02 0.532E+01 -.294E+01
   -.839E+02 0.993E+02 0.308E+02   0.105E+03 -.103E+03 -.274E+02   -.172E+02 0.300E+01 -.272E+01
   -.109E+03 0.452E+02 -.657E+01   0.129E+03 -.520E+02 0.104E+02   -.161E+02 0.556E+01 -.310E+01
   -.109E+03 0.420E+02 -.599E+01   0.129E+03 -.485E+02 0.950E+01   -.163E+02 0.531E+01 -.283E+01
   -.107E+03 0.398E+02 -.824E+01   0.127E+03 -.463E+02 0.116E+02   -.162E+02 0.529E+01 -.274E+01
   -.112E+03 0.407E+02 -.233E+01   0.133E+03 -.474E+02 0.583E+01   -.168E+02 0.548E+01 -.282E+01
   -.106E+03 0.450E+02 -.881E+01   0.126E+03 -.515E+02 0.121E+02   -.163E+02 0.535E+01 -.268E+01
   0.119E+03 -.432E+02 0.181E+02   -.139E+03 0.502E+02 -.212E+02   0.167E+02 -.567E+01 0.254E+01
   0.107E+03 -.349E+02 0.717E+01   -.127E+03 0.412E+02 -.109E+02   0.161E+02 -.515E+01 0.304E+01
   0.106E+03 -.423E+02 0.473E+01   -.126E+03 0.486E+02 -.809E+01   0.163E+02 -.511E+01 0.271E+01
   0.108E+03 -.427E+02 0.502E+01   -.128E+03 0.490E+02 -.852E+01   0.162E+02 -.517E+01 0.282E+01
   0.106E+03 -.434E+02 0.943E+01   -.126E+03 0.499E+02 -.129E+02   0.163E+02 -.529E+01 0.276E+01
   0.103E+03 -.382E+02 0.373E+01   -.123E+03 0.449E+02 -.754E+01   0.159E+02 -.547E+01 0.307E+01
   0.105E+03 -.414E+02 0.646E+01   -.125E+03 0.478E+02 -.100E+02   0.162E+02 -.523E+01 0.288E+01
   0.106E+03 -.440E+02 0.606E+01   -.125E+03 0.508E+02 -.997E+01   0.159E+02 -.552E+01 0.316E+01
   -.705E+02 -.543E+02 0.750E+02   0.848E+02 0.604E+02 -.888E+02   -.116E+02 -.492E+01 0.112E+02
   -.722E+02 -.494E+02 0.739E+02   0.859E+02 0.558E+02 -.875E+02   -.111E+02 -.519E+01 0.110E+02
   -.744E+02 -.449E+02 0.788E+02   0.887E+02 0.538E+02 -.922E+02   -.116E+02 -.720E+01 0.108E+02
   -.750E+02 -.485E+02 0.776E+02   0.887E+02 0.554E+02 -.911E+02   -.110E+02 -.560E+01 0.109E+02
   -.748E+02 -.533E+02 0.721E+02   0.884E+02 0.601E+02 -.849E+02   -.109E+02 -.546E+01 0.104E+02
   -.735E+02 -.485E+02 0.732E+02   0.872E+02 0.551E+02 -.868E+02   -.111E+02 -.534E+01 0.110E+02
   -.717E+02 -.448E+02 0.702E+02   0.857E+02 0.515E+02 -.830E+02   -.113E+02 -.545E+01 0.104E+02
   -.748E+02 -.469E+02 0.739E+02   0.884E+02 0.534E+02 -.875E+02   -.110E+02 -.533E+01 0.111E+02
   0.756E+02 0.487E+02 -.733E+02   -.897E+02 -.554E+02 0.868E+02   0.114E+02 0.540E+01 -.110E+02
   0.898E+02 0.470E+02 -.778E+02   -.104E+03 -.537E+02 0.912E+02   0.116E+02 0.548E+01 -.108E+02
   0.760E+02 0.472E+02 -.754E+02   -.901E+02 -.539E+02 0.888E+02   0.114E+02 0.542E+01 -.109E+02
   0.737E+02 0.498E+02 -.752E+02   -.875E+02 -.571E+02 0.890E+02   0.111E+02 0.586E+01 -.112E+02
   0.716E+02 0.480E+02 -.744E+02   -.854E+02 -.544E+02 0.878E+02   0.112E+02 0.520E+01 -.108E+02
   0.661E+02 0.439E+02 -.811E+02   -.805E+02 -.504E+02 0.956E+02   0.116E+02 0.526E+01 -.118E+02
   0.700E+02 0.462E+02 -.732E+02   -.838E+02 -.526E+02 0.864E+02   0.111E+02 0.522E+01 -.106E+02
   0.737E+02 0.499E+02 -.769E+02   -.875E+02 -.566E+02 0.907E+02   0.112E+02 0.545E+01 -.111E+02
   -.223E+02 -.164E+02 -.711E+01   0.232E+02 0.180E+02 0.790E+01   -.911E+00 -.171E+01 -.797E+00
 -----------------------------------------------------------------------------------------------
   -.119E+01 -.323E+01 0.439E+01   0.579E-12 -.608E-12 -.381E-12   0.164E+01 0.212E+01 -.375E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60806      2.76297      4.92417        -0.000905      0.005432     -0.005963
      1.61524     -1.00533     11.89893        -0.000311     -0.000314      0.001764
      2.01305     10.04320      4.98103        -0.002753      0.003060     -0.000105
     -0.17298      6.50459     11.86915        -0.000673     -0.000856     -0.000036
     10.92144      2.64570      4.97663         0.001225     -0.000623      0.000130
      8.94921     -1.00338     11.84962        -0.000157     -0.000636      0.000242
      9.00699     10.07469      5.01878         0.001765      0.001097     -0.000224
      7.11744      6.52765     11.80010        -0.000082     -0.001828      0.000304
     -0.09975      1.27843      1.86839         0.001391     -0.000056     -0.000743
     -2.08366     -2.46235      8.83775         0.001084     -0.001057      0.000298
     -1.86352      8.61706      1.82955        -0.000569      0.001837      0.000595
     -3.85040      5.08419      8.78740         0.001249      0.000505     -0.000365
      7.30575      1.25219      1.88765         0.000773     -0.000415     -0.001506
      5.33018     -2.48288      8.89375        -0.000203     -0.004850      0.003381
      5.47631      8.72768      1.87654         0.000039     -0.000535      0.000023
      3.47549      5.08533      8.79599        -0.000431      0.000133     -0.000325
      1.87453     -5.24931     12.33892         0.000775     -0.000588      0.000229
      2.03257      5.94794      5.46558        -0.000140      0.001454      0.000797
      0.05384      2.30146     12.34073        -0.000362      0.000888     -0.000808
     11.16654     -1.59440      5.45667         0.000349      0.000077      0.000763
      9.18059     -5.23542     12.34161         0.000379     -0.002105      0.000007
      9.35943      5.93220      5.45966        -0.000492     -0.001674     -0.000421
      7.37629      2.28491     12.33962        -0.000728     -0.001117     -0.000552
     -0.29452      5.43625      1.40854        -0.000320      0.000003     -0.001751
     -2.27728      1.81396      8.30098        -0.001048      0.001232      0.003176
     -2.11734     13.01740      1.35953        -0.001425      0.002584     -0.003185
     -4.09429      9.29942      8.31259         0.000123     -0.000125     -0.001116
      7.02205      5.43822      1.42565        -0.001190     -0.001030      0.001258
      5.04544      1.78317      8.30135         0.000165     -0.002471     -0.001393
      5.22371     12.95609      1.41663        -0.001792     -0.001696     -0.000561
      3.23980      9.32114      8.29436         0.000307     -0.000028     -0.000291
      3.83193      5.40934      1.16499        -0.001131     -0.001461      0.000556
      1.84853      1.77444      8.05024        -0.003311      0.002711     -0.000204
      2.02252     12.89968      1.17793        -0.000241     -0.000512      0.006455
      0.03738      9.30548      8.02203         0.003012      0.001644     -0.000701
     11.15875      5.38585      1.17393         0.000687     -0.000310      0.000558
      9.18696      1.74353      8.06511        -0.000775     -0.000831      0.003712
      9.33969     12.91131      1.16887        -0.001760      0.000191      0.000265
      7.36590      9.24541      8.07517         0.001737      0.003864     -0.000064
     -0.32177     -1.49474      5.75429        -0.000982      0.003434     -0.002155
     -2.27233     -5.17033     12.56253         0.000104      0.000145      0.001098
     -2.09517      5.98125      5.70392         0.001224      0.004073     -0.002051
     -4.07836      2.33363     12.58047        -0.002129     -0.001631     -0.001757
      7.13281     -1.53950      5.71845         0.003575     -0.001020      0.001777
      5.05755     -5.18141     12.58377         0.001102      0.000414     -0.001270
      5.22947      5.98254      5.71724         0.000333     -0.001894      0.000876
      3.24508      2.34330     12.58594        -0.001328      0.001493     -0.000331
      3.78771      2.45119      1.03516         0.002740     -0.001356      0.000308
      1.71119     -1.22660      8.04208        -0.003329      0.001900      0.001383
      1.96455      9.92896      1.07310        -0.002761     -0.001790     -0.001460
     -0.02145      6.30304      7.94883         0.005245      0.002400      0.002703
     11.10639      2.40644      1.07911         0.001053     -0.001645     -0.000093
      9.16647     -1.23926      7.97867         0.002549     -0.000636      0.002523
      9.30681      9.92681      1.07633        -0.000144     -0.000827     -0.001137
      7.31741      6.26845      7.95620        -0.000665     -0.001540      0.000506
     -0.23114      1.47384      5.80867         0.012438      0.002894     -0.004261
     -2.21775     -2.19320     12.67145         0.001476      0.000606     -0.002397
     -2.05899      8.95674      5.81768         0.000855      0.002721      0.001702
     -4.01714      5.31195     12.67230        -0.000147     -0.001117     -0.000933
      7.08815      1.44042      5.81688         0.003234     -0.001206     -0.000137
      5.09813     -2.20249     12.69149        -0.005279     -0.001588     -0.002144
      5.29997      8.96226      5.81156        -0.002217     -0.001515      0.003783
      3.28992      5.32313     12.67545        -0.001932     -0.001041     -0.000635
      3.62226     -0.15481      2.65468        -0.001558      0.000788     -0.002930
      1.63519     -3.85062      9.63501        -0.001783      0.000107      0.000103
      1.82774      7.31643      2.73494        -0.001684     -0.000226      0.000009
     -0.14806      3.69870      9.61816         0.001988      0.001080     -0.000901
     10.95308     -0.20665      2.74387         0.000333     -0.002159     -0.002959
      8.97517     -3.85496      9.63124        -0.000510      0.001559      0.003525
      9.16339      7.31210      2.73899        -0.000699     -0.000895      0.000091
      7.18200      3.65678      9.62322         0.001439     -0.000782      0.000525
     -0.09119      4.07179      4.13326         0.000745      0.001110     -0.001538
     -2.07283      0.42355     11.01446         0.000536     -0.000154     -0.000523
     -2.06242     11.53572      4.10060         0.001794      0.007058      0.001016
     -3.87136      7.92583     11.02088         0.005442     -0.002856     -0.004648
      7.22216      4.05698      4.14930        -0.000745     -0.002046      0.001300
      5.23701      0.41296     11.02356         0.001851      0.002242     -0.000061
      5.48072     11.56105      4.12173        -0.002896      0.000055      0.001654
      3.45009      7.93557     11.01092        -0.002492     -0.000082     -0.001583
     -1.82241     -1.98440      5.83879        -0.000295      0.000894     -0.001779
     -3.79671     -5.61601     12.70992         0.002877     -0.000114      0.000603
     -3.62148      5.54588      5.83317         0.001705      0.000723      0.000403
     -5.60546      1.89356     12.71709        -0.000119     -0.002576     -0.002420
      5.61065     -2.03458      5.87021         0.001211      0.001764      0.003881
      3.53706     -5.64171     12.72566         0.000914     -0.002226     -0.000347
      3.69841      5.55240      5.84963        -0.000656     -0.000850      0.000519
      1.71814      1.90664     12.73652        -0.001030     -0.000742      0.001892
      5.35928      5.84912      1.03759        -0.001213     -0.000632      0.001720
      3.38219      2.18027      7.91076         0.003444      0.000500     -0.000958
      3.54715     13.34139      1.06300        -0.001585     -0.001506     -0.000348
      1.57324      9.71612      7.88594         0.000112      0.000247      0.001290
     12.68669      5.82795      1.03201        -0.000572      0.000553     -0.001243
     10.70695      2.19861      7.90605         0.003128      0.001047     -0.000121
     10.86560     13.36191      1.02529        -0.002560      0.000458     -0.001935
      8.89101      9.68969      7.93520        -0.000822     -0.001769      0.000741
      3.93062      1.38849      2.25479         0.001972      0.000131     -0.000296
      1.82084     -2.25353      9.27903        -0.004650      0.000803      0.002224
      2.09102      8.88383      2.31093        -0.001355     -0.001468     -0.001605
      0.10242      5.27337      9.20063        -0.001472      0.002238     -0.001445
     11.22010      1.35869      2.31683        -0.000281      0.000861     -0.003228
      9.27315     -2.29204      9.20922         0.004135     -0.001184      0.001919
      9.42399      8.88142      2.31590        -0.000475     -0.001162      0.000781
      7.45068      5.21892      9.18746         0.001076      0.000244      0.000723
     -0.35324      2.50546      4.56323        -0.002134      0.002844     -0.000165
     -2.33864     -1.14373     11.43813         0.000337      0.000242      0.000570
     -2.22847     10.00770      4.55964         0.005100      0.005388      0.000546
     -4.14330      6.36158     11.44439        -0.000061      0.000088     -0.000983
      6.95754      2.49045      4.58477        -0.000395     -0.001351      0.000623
      4.97262     -1.15187     11.45755        -0.002437     -0.001132      0.001592
      5.18708     10.00406      4.56595         0.001798     -0.002192     -0.000444
      3.18015      6.37022     11.43769        -0.000852     -0.000557      0.000327
      5.05309      2.37959      0.09038         0.004023     -0.002578      0.001807
      2.97656     -1.42322      7.07891        -0.000264     -0.001746      0.003865
      3.22185      9.87546      0.10912        -0.003161      0.000811     -0.001140
      1.23952      6.22707      6.98897         0.000473      0.004075      0.001455
     12.36952      2.32143      0.12130         0.001178     -0.001046      0.000778
     10.40821     -1.33192      6.99859         0.006138     -0.002658      0.000416
     10.57455      9.84649      0.12422        -0.000801     -0.001557      0.000669
      8.57138      6.20908      6.98682        -0.001502     -0.000351     -0.000987
     -1.48497      1.54612      6.77277        -0.003579      0.002145      0.003164
     -3.47382     -2.12322     13.63797        -0.001925      0.000309      0.000283
     -3.31148      9.04087      6.77466         0.000416      0.005000     -0.002919
     -5.28285      5.38461     13.62906        -0.004028     -0.001463     -0.004029
      5.81059      1.46744      6.76255        -0.002539     -0.006297     -0.000071
      3.84133     -2.13597     13.65578        -0.000615     -0.001516      0.000718
      4.03044      9.05855      6.76089        -0.000970     -0.000847      0.000415
      2.02726      5.40588     13.63390        -0.002940     -0.000284      0.000904
      4.83551     -1.09484      2.13039        -0.002768     -0.001023     -0.002368
      2.88564     -4.65496      8.95667         0.000138      0.005428     -0.002785
      3.05847      6.45366      2.11184        -0.002163     -0.001004      0.000534
      1.08763      2.84530      8.97580         0.001479      0.002630     -0.002226
     12.18321     -1.07997      2.12613        -0.002614     -0.001743      0.002051
     10.19639     -4.74218      9.01782         0.000121     -0.003275      0.001884
     10.39940      6.44635      2.11950        -0.000370     -0.000514      0.000887
      8.41796      2.78180      9.02149         0.003781     -0.002783      0.002295
     -1.32141      4.94415      4.74999         0.000129      0.005133     -0.002698
     -3.30742      1.28485     11.63863         0.001051     -0.000444     -0.001550
      0.50056     -2.55049      4.82925        -0.000477      0.002902     -0.002968
     -5.10103      8.80797     11.62791        -0.001059      0.001300     -0.000697
      5.98854      4.92376      4.77195         0.000101     -0.001565      0.000955
      4.00818      1.28911     11.63869        -0.002150      0.000326     -0.000601
      4.27959     12.45977      4.75703        -0.001704     -0.002918      0.002147
      2.22851      8.81358     11.63348         0.002682      0.001395     -0.002243
      3.64434     -0.16617      4.26875        -0.006073     -0.004037     -0.002738
      1.75201     -3.92510     11.22188         0.001468     -0.002219      0.000596
      1.91715      7.27561      4.33518        -0.000849      0.000357     -0.000690
     -0.05435      3.63373     11.21481         0.001405      0.001347     -0.000033
     11.03290     -0.26018      4.34286        -0.002791      0.000406      0.000867
      9.04227     -3.89871     11.22843         0.000002     -0.001409      0.001416
      9.24433      7.26639      4.33837        -0.000929     -0.001035      0.000212
      7.24724      3.61955     11.22217        -0.002842     -0.001866     -0.000643
     -0.16990      4.10939      2.53497         0.001635      0.000516     -0.000665
     -2.15310      0.47772      9.41650         0.000125      0.000038     -0.001683
     -1.96385     11.70125      2.54040         0.003609      0.006474      0.001104
     -3.94910      7.96589      9.42238         0.000427     -0.000971      0.000989
      7.13318      4.10543      2.55112        -0.001991     -0.001501      0.000270
      5.15240      0.44918      9.42285        -0.001273     -0.001082     -0.000801
      5.37598     11.61214      2.52710         0.000709     -0.001130      0.002574
      3.35953      7.98895      9.41194         0.001349     -0.000366      0.000574
      3.67014      3.90286      1.75419         0.000772     -0.002393      0.000181
      1.67070      0.26904      8.65265        -0.000650     -0.000216     -0.000916
      1.84211     11.39771      1.77342        -0.002054     -0.001064      0.000680
     -0.15464      7.79652      8.58912        -0.001209      0.001673      0.001639
     11.00275      3.87932      1.76415         0.000862     -0.000465      0.000050
      9.05729      0.23313      8.65541         0.004501     -0.000660      0.000610
      9.21148     11.40248      1.76168         0.000711     -0.000776      0.000932
      7.20333      7.73634      8.65259        -0.000883     -0.001746     -0.000098
     -0.12645     -0.01224      5.14065        -0.000906      0.002834     -0.001415
     -2.11336     -3.66205     11.97394        -0.000115     -0.000515     -0.001142
     -1.92472      7.49970      5.12753        -0.001907      0.003363     -0.002835
     -3.90774      3.84052     11.99426        -0.001539     -0.001228     -0.002993
      7.21569     -0.03269      5.12521         0.004266     -0.001067      0.001815
      5.20529     -3.67178     11.99583        -0.000655      0.001865      0.000821
      5.39876      7.48989      5.13164         0.001998     -0.002132      0.001893
      3.40165      3.84985     11.99471        -0.002083     -0.000631     -0.000341
      1.31409      4.53952      4.72765         0.000236      0.001151      0.000185
     -0.66963      0.89197     11.61135         0.000620      0.000303     -0.001591
     -0.50006     11.96357      4.63527         0.000513      0.009133      0.006407
     -2.46464      8.37948     11.62145        -0.001237     -0.001677      0.000313
      8.62993      4.52337      4.73520         0.001187     -0.001479      0.000937
      6.64569      0.87981     11.60856        -0.002690     -0.002037     -0.001279
      6.88915     12.01351      4.71566        -0.000604     -0.000583     -0.000419
      4.86082      8.39457     11.59888         0.003547     -0.001516      0.000816
      2.21085     -0.61968      2.08811        -0.000987      0.003486     -0.004692
      0.23984     -4.33146      9.03463        -0.001106     -0.001384      0.002319
      0.41971      6.84845      2.14862        -0.001652     -0.000081     -0.000095
     -1.55249      3.22384      9.02965         0.000359     -0.000162      0.000072
      9.54651     -0.67374      2.15386        -0.001298      0.000207      0.000394
      7.56637     -4.30370      9.02536         0.000962     -0.000152      0.000180
      7.75710      6.84437      2.15129         0.000991     -0.001148      0.000538
      5.78315      3.18802      9.01486         0.003832     -0.002870     -0.005128
      1.17552      1.77209      6.56749        -0.001852      0.001070     -0.002502
     -0.81828     -1.88353     13.44296        -0.001106     -0.001166      0.000413
     -0.65783      9.36307      6.53622         0.001561     -0.000669     -0.001144
     -2.62817      5.62741     13.45886        -0.001964     -0.003003     -0.000087
      8.47539      1.75614      6.59795         0.000953      0.000516      0.001957
      6.49985     -1.89531     13.45704        -0.000229      0.001167      0.001652
      6.69106      9.27246      6.58966         0.001219      0.001780      0.001987
      4.68473      5.62936     13.45403        -0.002706     -0.001231      0.001730
      2.38733      2.12655      0.28126         0.002476     -0.000254     -0.002817
      0.33594     -1.52610      7.23788        -0.000313      0.002943      0.000148
      0.56439      9.61543      0.30793        -0.002184      0.000461     -0.001440
     -1.41489      5.96440      7.18138        -0.003042      0.003676     -0.000917
      9.70934      2.10425      0.30497         0.001020      0.000375      0.000361
      7.77314     -1.54837      7.20336         0.004474     -0.001808      0.000692
      7.90995      9.62648      0.30258         0.000282      0.000142     -0.000203
      5.91402      5.95806      7.19412        -0.000879     -0.003879      0.001470
      3.93215     -1.40800      5.54374         0.002569      0.005260      0.005354
 -----------------------------------------------------------------------------------
    total drift:                                0.010751      0.018540      0.061789


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80825117 eV

  energy  without entropy=    -2095.80825117  energy(sigma->0) =    -2095.80825117

 d Force = 0.3681550E-04[ 0.169E-04, 0.568E-04]  d Energy = 0.3519444E-04 0.162E-05
 d Force = 0.3711251E-01[ 0.371E-01, 0.372E-01]  d Ewald  = 0.3711210E-01 0.407E-06


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


    POTLOK:  cpu time      2.8695: real time      2.8821


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.126E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9490
 eigenvalue spectrum of G is  5.3890  0.2291  0.2291


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


    WAVPRE:  cpu time      0.0201: real time      0.0518
    FEWALD:  cpu time      0.0137: real time      0.0138

 real space projection operators:
  total allocation   :      20741.86 KBytes
  max/ min on nodes  :       1240.52        469.84

    ORTHCH:  cpu time      0.5873: real time      0.5903
    POTLOK:  cpu time      2.8685: real time      2.8809
    EDDIAG:  cpu time    272.8618: real time    274.1711
    CHARGE:  cpu time      0.1686: real time      0.1694
 writing wavefunctions
     LOOP+:  cpu time   4608.9196: real time   4639.0285


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




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


    POTLOK:  cpu time      0.1789: real time      0.1800
    SETDIJ:  cpu time      2.6730: real time      2.6853
    TRIAL :  cpu time    286.5592: real time    287.9542
    CORREC:  cpu time    279.2345: real time    280.5590
    CHARGE:  cpu time      0.1628: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time    568.8218: real time    571.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3035677E-03  (-0.2728573E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134072 magnetization       3.8416204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84749680
  -Hartree energ DENC   =    -27090.71803501
  -exchange      EXHF   =      4801.95566075
  -V(xc)+E(xc)   XCENC  =      1967.21869198
  PAW double counting   =    319003.71642015  -318126.19295264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.71795446
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80794693 eV

  energy without entropy =    -2095.80794693  energy(sigma->0) =    -2095.80794693
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1999: real time      0.2009
    SETDIJ:  cpu time      2.6771: real time      2.6873
    TRIAL :  cpu time    274.7496: real time    276.0921
    CORREC:  cpu time    276.6220: real time    278.0545
    CHARGE:  cpu time      0.1622: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time    554.4118: real time    557.2013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2729163E-03  (-0.5169959E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134648 magnetization       3.8416269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84749680
  -Hartree energ DENC   =    -27090.68886831
  -exchange      EXHF   =      4801.95459557
  -V(xc)+E(xc)   XCENC  =      1967.21815343
  PAW double counting   =    319002.89877050  -318125.37513116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74596217
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80821984 eV

  energy without entropy =    -2095.80821984  energy(sigma->0) =    -2095.80821984
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1997: real time      0.2007
    SETDIJ:  cpu time      2.6744: real time      2.6850
    TRIAL :  cpu time    357.8629: real time    359.5817
    CORREC:  cpu time    327.5844: real time    329.1434
    CHARGE:  cpu time      0.1630: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time    688.4855: real time    691.7780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5169970E-04  (-0.9996240E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134631 magnetization       3.8416344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84749680
  -Hartree energ DENC   =    -27090.70516233
  -exchange      EXHF   =      4801.95573011
  -V(xc)+E(xc)   XCENC  =      1967.21872178
  PAW double counting   =    319003.40480443  -318125.88122797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73135985
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80827154 eV

  energy without entropy =    -2095.80827154  energy(sigma->0) =    -2095.80827154
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1814: real time      0.1825
    SETDIJ:  cpu time      2.6762: real time      2.6876
    TRIAL :  cpu time    271.4772: real time    272.8315
    CORREC:  cpu time    274.4330: real time    275.7418
    CHARGE:  cpu time      0.1610: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time    548.9299: real time    551.6189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9996029E-05  (-0.2430595E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134487 magnetization       3.8416380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84749680
  -Hartree energ DENC   =    -27090.70645693
  -exchange      EXHF   =      4801.95563110
  -V(xc)+E(xc)   XCENC  =      1967.21869145
  PAW double counting   =    319003.53411854  -318126.01064173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72984626
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80828154 eV

  energy without entropy =    -2095.80828154  energy(sigma->0) =    -2095.80828154
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1984: real time      0.1996
    SETDIJ:  cpu time      2.6805: real time      2.6905
    TRIAL :  cpu time    272.1520: real time    273.4915
    CORREC:  cpu time    273.4655: real time    274.7139
    CHARGE:  cpu time      0.1612: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time    548.6589: real time    551.2672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431898E-05  (-0.7604414E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134433 magnetization       3.8416383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84749680
  -Hartree energ DENC   =    -27090.70469303
  -exchange      EXHF   =      4801.95548994
  -V(xc)+E(xc)   XCENC  =      1967.21861797
  PAW double counting   =    319003.38454141  -318125.86104229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73142026
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80828397 eV

  energy without entropy =    -2095.80828397  energy(sigma->0) =    -2095.80828397
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1992: real time      0.2003
    SETDIJ:  cpu time      2.6750: real time      2.6850
    TRIAL :  cpu time    272.2962: real time    273.4711
    CORREC:  cpu time    274.4582: real time    275.6495
    EDDIAG:  cpu time    270.7028: real time    271.8855
    CHARGE:  cpu time      0.1676: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time    820.5002: real time    824.0691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7612744E-06  (-0.2482841E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134466 magnetization       3.8416378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.84749680
  -Hartree energ DENC   =    -27090.70386439
  -exchange      EXHF   =      4801.95552437
  -V(xc)+E(xc)   XCENC  =      1967.21859756
  PAW double counting   =    319003.24516633  -318125.72164495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73222811
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80828473 eV

  energy without entropy =    -2095.80828473  energy(sigma->0) =    -2095.80828473
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9447


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2622       2  -5.0760       3  -5.3615       4  -5.0956       5  -5.1313
       6  -5.1144       7  -5.2073       8  -5.1457       9  -5.1564      10  -5.1599
      11  -5.3116      12  -5.0882      13  -5.1558      14  -5.2600      15  -5.1187
      16  -5.1331      17 -70.6348      18 -70.7546      19 -70.6935      20 -70.7533
      21 -70.7027      22 -70.7085      23 -70.6915      24 -70.7330      25 -70.6869
      26 -71.1069      27 -70.7610      28 -70.6997      29 -70.7414      30 -70.7497
      31 -70.8152      32 -81.9551      33 -82.0562      34 -82.0770      35 -82.1319
      36 -81.9641      37 -81.9646      38 -82.0104      39 -82.0025      40 -82.3107
      41 -81.9616      42 -82.0260      43 -81.9474      44 -82.1582      45 -81.9409
      46 -81.9855      47 -81.9335      48 -81.9595      49 -82.2704      50 -81.9812
      51 -81.9923      52 -81.9485      53 -81.9775      54 -81.9608      55 -81.9451
      56 -82.0236      57 -81.9415      58 -82.3293      59 -82.0041      60 -82.0499
      61 -81.9290      62 -82.0436      63 -81.9359      64 -81.9671      65 -81.6657
      66 -81.6534      67 -81.6212      68 -81.6213      69 -81.6485      70 -81.6144
      71 -81.5892      72 -81.6493      73 -81.5611      74 -82.9756      75 -81.6095
      76 -81.6335      77 -81.5982      78 -81.7031      79 -81.5998      80 -63.5655
      81 -63.3881      82 -63.4125      83 -63.3860      84 -64.0390      85 -63.3799
      86 -63.4307      87 -63.3538      88 -63.3868      89 -63.4462      90 -63.4533
      91 -63.5146      92 -63.4146      93 -63.3729      94 -63.5558      95 -63.4432
      96 -64.4189      97 -64.3852      98 -64.2651      99 -64.2254     100 -64.2221
     101 -64.2660     102 -64.2289     103 -64.2046     104 -64.2708     105 -64.1865
     106 -65.1187     107 -64.2331     108 -64.2678     109 -64.2073     110 -64.3386
     111 -64.2026     112 -63.3063     113 -64.1670     114 -63.3014     115 -63.3256
     116 -63.3053     117 -63.3548     118 -63.3038     119 -63.2952     120 -63.3273
     121 -63.2993     122 -63.5096     123 -63.4580     124 -63.4105     125 -63.2676
     126 -63.4189     127 -63.2909     128 -64.3797     129 -64.2229     130 -64.1298
     131 -64.1524     132 -64.1294     133 -64.1500     134 -64.1183     135 -64.0885
     136 -64.1511     137 -64.0710     138 -65.0131     139 -64.1085     140 -64.1354
     141 -64.0804     142 -64.2883     143 -64.0874     144 -64.0094     145 -63.0762
     146 -63.1535     147 -63.0580     148 -63.1089     149 -63.0749     150 -63.0930
     151 -63.0506     152 -63.1105     153 -63.0334     154 -64.3087     155 -63.0864
     156 -63.0816     157 -63.0877     158 -63.1499     159 -63.0944     160 -64.1402
     161 -64.3406     162 -64.1970     163 -64.1872     164 -64.1020     165 -64.1369
     166 -64.1472     167 -64.1293     168 -64.3152     169 -64.1020     170 -64.3138
     171 -64.1252     172 -64.2764     173 -64.1019     174 -64.1605     175 -64.0770
     176 -63.1190     177 -63.0212     178 -66.9588     179 -63.0752     180 -63.0777
     181 -63.0456     182 -63.1680     183 -63.0588     184 -63.4331     185 -63.1368
     186 -63.1196     187 -63.0474     188 -63.0750     189 -63.1409     190 -63.0567
     191 -63.0818     192 -64.2687     193 -64.1884     194 -64.4638     195 -64.2675
     196 -64.2410     197 -64.1689     198 -64.2873     199 -64.2010     200 -64.2131
     201 -64.5242     202 -64.2076     203 -64.2113     204 -64.1873     205 -64.3169
     206 -64.1819     207 -64.1943     208 -42.8629



 E-fermi :  -1.5121     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5120904262

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7553      1.00000
      2     -23.8546      1.00000
      3     -23.7340      1.00000
      4     -23.7226      1.00000
      5     -23.6975      1.00000
      6     -23.6179      1.00000
      7     -23.5656      1.00000
      8     -23.5337      1.00000
      9     -23.4841      1.00000
     10     -23.4754      1.00000
     11     -23.3460      1.00000
     12     -23.3327      1.00000
     13     -23.2879      1.00000
     14     -23.2376      1.00000
     15     -23.2109      1.00000
     16     -23.2039      1.00000
     17     -23.1875      1.00000
     18     -23.1580      1.00000
     19     -23.0657      1.00000
     20     -23.0304      1.00000
     21     -22.9927      1.00000
     22     -22.9826      1.00000
     23     -22.9624      1.00000
     24     -22.9410      1.00000
     25     -22.9346      1.00000
     26     -22.9153      1.00000
     27     -22.9059      1.00000
     28     -22.8772      1.00000
     29     -22.8591      1.00000
     30     -22.7052      1.00000
     31     -22.6005      1.00000
     32     -22.5843      1.00000
     33     -22.5492      1.00000
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    623       9.6039      0.00000
    624       9.6187      0.00000
    625       9.6679      0.00000
    626       9.6766      0.00000
    627       9.6791      0.00000
    628       9.7056      0.00000
    629       9.7318      0.00000
    630       9.7581      0.00000
    631       9.7785      0.00000
    632       9.7881      0.00000
    633       9.7950      0.00000
    634       9.8109      0.00000
    635       9.8222      0.00000
    636       9.8316      0.00000
    637       9.8352      0.00000
    638       9.8534      0.00000
    639       9.8605      0.00000
    640       9.8725      0.00000
    641       9.9033      0.00000
    642       9.9293      0.00000
    643       9.9725      0.00000
    644       9.9850      0.00000
    645       9.9962      0.00000
    646      10.0229      0.00000
    647      10.0521      0.00000
    648      10.0776      0.00000
    649      10.1164      0.00000
    650      10.1377      0.00000
    651      10.1532      0.00000
    652      10.1865      0.00000
    653      10.2061      0.00000
    654      10.2312      0.00000
    655      10.2378      0.00000
    656      10.2529      0.00000
    657      10.2938      0.00000
    658      10.3114      0.00000
    659      10.3320      0.00000
    660      10.3394      0.00000
    661      10.3520      0.00000
    662      10.3642      0.00000
    663      10.3882      0.00000
    664      10.3928      0.00000
    665      10.4193      0.00000
    666      10.4300      0.00000
    667      10.4796      0.00000
    668      10.5016      0.00000
    669      10.5199      0.00000
    670      10.5354      0.00000
    671      10.5567      0.00000
    672      10.5640      0.00000
    673      10.5895      0.00000
    674      10.6014      0.00000
    675      10.6162      0.00000
    676      10.6426      0.00000
    677      10.6884      0.00000
    678      10.7009      0.00000
    679      10.7316      0.00000
    680      10.7588      0.00000
 Fermi energy:        -1.5120904262

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0751      1.00000
      2     -23.7400      1.00000
      3     -23.7114      1.00000
      4     -23.6903      1.00000
      5     -23.6180      1.00000
      6     -23.5901      1.00000
      7     -23.5589      1.00000
      8     -23.5327      1.00000
      9     -23.4780      1.00000
     10     -23.3277      1.00000
     11     -23.3125      1.00000
     12     -23.2804      1.00000
     13     -23.2348      1.00000
     14     -23.2089      1.00000
     15     -23.2029      1.00000
     16     -23.1803      1.00000
     17     -23.1577      1.00000
     18     -23.0843      1.00000
     19     -23.0196      1.00000
     20     -22.9856      1.00000
     21     -22.9741      1.00000
     22     -22.9544      1.00000
     23     -22.9400      1.00000
     24     -22.9303      1.00000
     25     -22.9152      1.00000
     26     -22.9056      1.00000
     27     -22.8771      1.00000
     28     -22.8590      1.00000
     29     -22.7588      1.00000
     30     -22.5876      1.00000
     31     -22.5599      1.00000
     32     -22.5405      1.00000
     33     -22.4665      1.00000
     34     -22.4562      1.00000
     35     -22.3772      1.00000
     36     -22.3593      1.00000
     37     -22.3190      1.00000
     38     -22.3017      1.00000
     39     -22.2797      1.00000
     40     -22.2715      1.00000
     41     -22.2586      1.00000
     42     -22.2488      1.00000
     43     -22.2218      1.00000
     44     -22.1921      1.00000
     45     -22.1185      1.00000
     46     -22.1015      1.00000
     47     -21.9584      1.00000
     48     -21.9004      1.00000
     49     -21.8783      1.00000
     50     -21.8593      1.00000
     51     -21.8511      1.00000
     52     -21.8450      1.00000
     53     -21.7977      1.00000
     54     -21.7969      1.00000
     55     -21.7747      1.00000
     56     -21.7679      1.00000
     57     -21.7623      1.00000
     58     -21.7539      1.00000
     59     -21.7500      1.00000
     60     -21.7488      1.00000
     61     -21.7431      1.00000
     62     -21.7343      1.00000
     63     -21.7275      1.00000
     64     -21.7198      1.00000
     65     -21.7136      1.00000
     66     -21.6737      1.00000
     67     -21.6675      1.00000
     68     -21.5129      1.00000
     69     -21.4994      1.00000
     70     -21.4726      1.00000
     71     -21.4303      1.00000
     72     -21.4155      1.00000
     73     -21.4024      1.00000
     74     -21.3737      1.00000
     75     -21.3581      1.00000
     76     -21.3375      1.00000
     77     -21.3221      1.00000
     78     -21.3063      1.00000
     79     -21.3016      1.00000
     80     -21.2965      1.00000
     81     -21.2770      1.00000
     82     -21.2694      1.00000
     83     -21.2577      1.00000
     84     -21.2374      1.00000
     85     -21.1681      1.00000
     86     -21.1440      1.00000
     87     -21.0881      1.00000
     88     -21.0798      1.00000
     89     -21.0740      1.00000
     90     -21.0648      1.00000
     91     -21.0556      1.00000
     92     -21.0359      1.00000
     93     -21.0029      1.00000
     94     -20.9989      1.00000
     95     -20.9875      1.00000
     96     -20.9814      1.00000
     97     -20.9622      1.00000
     98     -20.9586      1.00000
     99     -20.9551      1.00000
    100     -20.9372      1.00000
    101     -20.9292      1.00000
    102     -20.9209      1.00000
    103     -20.9162      1.00000
    104     -20.9083      1.00000
    105     -20.9004      1.00000
    106     -20.8944      1.00000
    107     -20.8862      1.00000
    108     -20.8732      1.00000
    109     -20.8703      1.00000
    110     -20.8662      1.00000
    111     -20.8606      1.00000
    112     -20.8556      1.00000
    113     -20.8249      1.00000
    114     -20.8161      1.00000
    115     -20.7321      1.00000
    116     -20.7178      1.00000
    117     -20.7113      1.00000
    118     -20.6915      1.00000
    119     -20.6674      1.00000
    120     -20.6587      1.00000
    121     -20.6347      1.00000
    122     -20.5477      1.00000
    123     -20.5426      1.00000
    124     -20.5294      1.00000
    125     -20.5096      1.00000
    126     -20.4962      1.00000
    127     -20.4837      1.00000
    128     -20.4568      1.00000
    129     -13.6557      1.00000
    130     -13.6058      1.00000
    131     -13.5945      1.00000
    132     -13.5883      1.00000
    133     -13.5626      1.00000
    134     -13.5415      1.00000
    135     -13.5343      1.00000
    136     -13.5219      1.00000
    137     -13.5107      1.00000
    138     -13.5097      1.00000
    139     -13.5081      1.00000
    140     -13.4771      1.00000
    141     -13.4683      1.00000
    142     -13.4648      1.00000
    143     -13.4410      1.00000
    144     -13.4399      1.00000
    145     -13.4353      1.00000
    146     -13.4294      1.00000
    147     -13.4135      1.00000
    148     -13.4122      1.00000
    149     -13.4113      1.00000
    150     -13.4105      1.00000
    151     -13.4090      1.00000
    152     -13.4066      1.00000
    153     -13.4001      1.00000
    154     -13.3953      1.00000
    155     -13.3939      1.00000
    156     -13.3824      1.00000
    157     -13.3823      1.00000
    158     -13.3767      1.00000
    159     -13.3758      1.00000
    160     -13.3698      1.00000
    161     -13.3677      1.00000
    162     -13.3652      1.00000
    163     -13.3635      1.00000
    164     -13.3556      1.00000
    165     -13.3551      1.00000
    166     -13.3542      1.00000
    167     -13.3455      1.00000
    168     -13.3416      1.00000
    169     -13.3369      1.00000
    170     -13.3357      1.00000
    171     -13.3354      1.00000
    172     -13.3234      1.00000
    173     -13.3170      1.00000
    174     -13.3014      1.00000
    175     -13.2928      1.00000
    176     -13.2837      1.00000
    177     -11.7061      1.00000
    178     -11.4480      1.00000
    179     -11.3780      1.00000
    180     -11.2799      1.00000
    181     -11.0592      1.00000
    182     -10.9936      1.00000
    183     -10.8780      1.00000
    184     -10.8412      1.00000
    185     -10.7471      1.00000
    186     -10.7443      1.00000
    187     -10.6857      1.00000
    188     -10.6468      1.00000
    189     -10.6032      1.00000
    190     -10.5820      1.00000
    191     -10.5434      1.00000
    192     -10.4496      1.00000
    193     -10.2141      1.00000
    194     -10.1356      1.00000
    195     -10.1037      1.00000
    196     -10.0436      1.00000
    197     -10.0100      1.00000
    198      -9.9845      1.00000
    199      -9.9482      1.00000
    200      -9.8698      1.00000
    201      -9.8483      1.00000
    202      -9.7988      1.00000
    203      -9.7571      1.00000
    204      -9.7001      1.00000
    205      -9.2693      1.00000
    206      -9.1317      1.00000
    207      -8.9909      1.00000
    208      -8.9430      1.00000
    209      -8.8993      1.00000
    210      -8.8354      1.00000
    211      -8.8270      1.00000
    212      -8.8108      1.00000
    213      -8.8011      1.00000
    214      -8.7734      1.00000
    215      -8.7564      1.00000
    216      -8.6652      1.00000
    217      -8.5631      1.00000
    218      -8.4679      1.00000
    219      -8.4033      1.00000
    220      -8.3750      1.00000
    221      -8.2767      1.00000
    222      -8.1887      1.00000
    223      -8.1419      1.00000
    224      -8.0376      1.00000
    225      -8.0014      1.00000
    226      -7.9946      1.00000
    227      -7.9662      1.00000
    228      -7.9554      1.00000
    229      -7.9221      1.00000
    230      -7.9018      1.00000
    231      -7.8901      1.00000
    232      -7.8869      1.00000
    233      -7.8403      1.00000
    234      -7.8302      1.00000
    235      -7.8176      1.00000
    236      -7.8018      1.00000
    237      -7.7769      1.00000
    238      -7.7671      1.00000
    239      -7.7380      1.00000
    240      -7.7176      1.00000
    241      -7.7050      1.00000
    242      -7.6724      1.00000
    243      -7.6530      1.00000
    244      -7.6501      1.00000
    245      -7.5830      1.00000
    246      -7.5303      1.00000
    247      -7.5183      1.00000
    248      -7.5124      1.00000
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    250      -7.4545      1.00000
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    252      -7.3941      1.00000
    253      -7.3642      1.00000
    254      -7.3493      1.00000
    255      -7.3196      1.00000
    256      -7.2919      1.00000
    257      -7.2433      1.00000
    258      -6.9967      1.00000
    259      -6.8894      1.00000
    260      -6.8751      1.00000
    261      -6.8419      1.00000
    262      -6.7828      1.00000
    263      -6.7583      1.00000
    264      -6.7489      1.00000
    265      -6.7382      1.00000
    266      -6.7061      1.00000
    267      -6.6947      1.00000
    268      -6.6834      1.00000
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    270      -6.6532      1.00000
    271      -6.6355      1.00000
    272      -6.6024      1.00000
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    276      -6.5248      1.00000
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    280      -6.4246      1.00000
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    289      -6.2410      1.00000
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    524      -2.4795      1.00000
    525      -2.4609      1.00000
    526      -2.4544      1.00000
    527      -2.4487      1.00000
    528      -2.4271      1.00000
    529      -2.4085      1.00000
    530      -2.3920      1.00000
    531      -2.3797      1.00000
    532      -2.3758      1.00000
    533      -2.3688      1.00000
    534      -2.3210      1.00000
    535      -2.3083      1.00000
    536      -2.2953      1.00000
    537      -2.2816      1.00000
    538      -2.2702      1.00000
    539      -2.2539      1.00000
    540      -2.1970      1.00000
    541      -2.1831      1.00000
    542      -2.1543      1.00000
    543      -2.1289      1.00000
    544      -2.0878      1.00000
    545      -2.0688      1.00000
    546      -2.0138      1.00000
    547      -2.0011      1.00000
    548      -1.9624      1.00000
    549      -1.9284      1.00000
    550      -1.9117      1.00000
    551      -1.9007      1.00000
    552      -1.8971      1.00000
    553      -1.8766      1.00000
    554      -1.8653      1.00000
    555      -1.8552      1.00000
    556      -1.8297      1.00000
    557      -1.8023      1.00000
    558      -1.7745      1.00000
    559      -1.7558      1.00000
    560       0.5009      0.00000
    561       3.6002      0.00000
    562       3.7903      0.00000
    563       3.9197      0.00000
    564       4.4273      0.00000
    565       4.5917      0.00000
    566       5.8319      0.00000
    567       6.9969      0.00000
    568       7.1227      0.00000
    569       7.1592      0.00000
    570       7.1664      0.00000
    571       7.2434      0.00000
    572       7.2700      0.00000
    573       7.3377      0.00000
    574       7.3462      0.00000
    575       7.4621      0.00000
    576       7.5349      0.00000
    577       7.5624      0.00000
    578       7.5895      0.00000
    579       7.9532      0.00000
    580       8.2432      0.00000
    581       8.3371      0.00000
    582       8.3679      0.00000
    583       8.4077      0.00000
    584       8.4450      0.00000
    585       8.4544      0.00000
    586       8.4741      0.00000
    587       8.5383      0.00000
    588       8.5721      0.00000
    589       8.6090      0.00000
    590       8.6558      0.00000
    591       8.6935      0.00000
    592       8.7472      0.00000
    593       8.8428      0.00000
    594       8.8605      0.00000
    595       8.8802      0.00000
    596       8.9660      0.00000
    597       9.0017      0.00000
    598       9.0481      0.00000
    599       9.1082      0.00000
    600       9.1236      0.00000
    601       9.1815      0.00000
    602       9.2076      0.00000
    603       9.2273      0.00000
    604       9.2588      0.00000
    605       9.2704      0.00000
    606       9.2875      0.00000
    607       9.3026      0.00000
    608       9.3066      0.00000
    609       9.3340      0.00000
    610       9.3552      0.00000
    611       9.3748      0.00000
    612       9.3896      0.00000
    613       9.4004      0.00000
    614       9.4209      0.00000
    615       9.4390      0.00000
    616       9.4495      0.00000
    617       9.4862      0.00000
    618       9.4941      0.00000
    619       9.5026      0.00000
    620       9.5351      0.00000
    621       9.5587      0.00000
    622       9.6011      0.00000
    623       9.6141      0.00000
    624       9.6254      0.00000
    625       9.6816      0.00000
    626       9.6863      0.00000
    627       9.6976      0.00000
    628       9.7339      0.00000
    629       9.7475      0.00000
    630       9.7729      0.00000
    631       9.7931      0.00000
    632       9.7980      0.00000
    633       9.8163      0.00000
    634       9.8296      0.00000
    635       9.8312      0.00000
    636       9.8414      0.00000
    637       9.8451      0.00000
    638       9.8654      0.00000
    639       9.8747      0.00000
    640       9.8914      0.00000
    641       9.9207      0.00000
    642       9.9418      0.00000
    643       9.9780      0.00000
    644       9.9934      0.00000
    645      10.0182      0.00000
    646      10.0505      0.00000
    647      10.0767      0.00000
    648      10.0944      0.00000
    649      10.1238      0.00000
    650      10.1471      0.00000
    651      10.1731      0.00000
    652      10.1972      0.00000
    653      10.2207      0.00000
    654      10.2455      0.00000
    655      10.2538      0.00000
    656      10.2647      0.00000
    657      10.3050      0.00000
    658      10.3188      0.00000
    659      10.3375      0.00000
    660      10.3583      0.00000
    661      10.3643      0.00000
    662      10.3780      0.00000
    663      10.3939      0.00000
    664      10.4027      0.00000
    665      10.4326      0.00000
    666      10.4355      0.00000
    667      10.4938      0.00000
    668      10.5257      0.00000
    669      10.5420      0.00000
    670      10.5484      0.00000
    671      10.5730      0.00000
    672      10.5921      0.00000
    673      10.5961      0.00000
    674      10.6116      0.00000
    675      10.6206      0.00000
    676      10.6559      0.00000
    677      10.6806      0.00000
    678      10.7101      0.00000
    679      10.7220      0.00000
    680      10.7499      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.811  -0.079   0.138  -0.042   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.573   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.048  -0.001  -0.028  -0.005  -0.014  -0.018   0.011
 -0.811  -0.079   0.138   0.833   0.083  -0.126   0.047   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.573   0.013   0.083   0.608  -0.008   0.060   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.126  -0.008   0.584  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.042  -0.055   0.048   0.047   0.060  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.014  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.693   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000  -0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    520.5117: real time    522.9801
    FORNL :  cpu time      0.7873: real time      0.7910
    STRESS:  cpu time      2.3665: real time      2.3791
    FORCOR:  cpu time      0.2119: real time      0.2129
    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  -14527.61002-13349.46704-14538.43223   290.04735  -263.85565   851.67252
  Hartree  8698.00685  9742.68413  8650.01327   181.11618  -190.43120   692.49612
  E(xc)   -3261.23762 -3257.20168 -3260.40878    -0.92132     0.10570     0.38079
  Local  -10015.90553-12219.52881 -9921.01471  -465.44887   454.43518 -1543.77175
  n-local  -530.21202  -580.35903  -543.84076    13.05069    -2.20089    -4.59291
  augment   652.06322   658.07090   652.02836    -4.10769     0.30700    -0.37007
  Kinetic 19625.35407 19639.24818 19610.69889   -11.36192    12.41702     2.60546
  Fock    -3085.38045 -3082.40033 -3085.08469    -0.08861    -1.02998     0.53664
  -------------------------------------------------------------------------------------
  Total     -47.70112   -51.73331   -38.82029     2.28579     9.74717    -1.04319
  in kB     -25.21675   -27.34833   -20.52198     1.20836     5.15275    -0.55148
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
   0.484E+01 -.400E+01 0.235E+02   -.526E+01 0.438E+01 -.230E+02   0.312E+00 -.276E+00 -.318E+00
   0.204E+01 -.102E+02 0.250E+02   -.237E+01 0.987E+01 -.244E+02   0.241E+00 0.227E+00 -.415E+00
   0.279E+02 -.107E+02 0.320E+02   -.273E+02 0.940E+01 -.314E+02   -.453E+00 0.952E+00 -.439E+00
   0.528E+01 -.799E+01 0.287E+02   -.551E+01 0.764E+01 -.283E+02   0.167E+00 0.255E+00 -.354E+00
   0.387E+01 -.581E+01 0.276E+02   -.416E+01 0.558E+01 -.271E+02   0.214E+00 0.170E+00 -.389E+00
   0.711E+01 -.734E+01 0.236E+02   -.735E+01 0.704E+01 -.231E+02   0.182E+00 0.218E+00 -.350E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.383E+00 -.485E+00
   0.271E+01 -.762E+00 0.186E+02   -.309E+01 0.565E+00 -.183E+02   0.284E+00 0.143E+00 -.201E+00
   -.524E+01 0.145E+02 -.293E+02   0.533E+01 -.139E+02 0.286E+02   -.647E-01 -.467E+00 0.470E+00
   -.676E+01 0.450E+01 -.202E+02   0.695E+01 -.425E+01 0.199E+02   -.138E+00 -.190E+00 0.204E+00
   -.882E+00 -.149E+02 -.382E+02   0.131E+01 0.142E+02 0.371E+02   -.314E+00 0.462E+00 0.777E+00
   -.433E+01 0.546E+01 -.252E+02   0.466E+01 -.519E+01 0.248E+02   -.239E+00 -.196E+00 0.336E+00
   -.292E+01 0.929E+01 -.269E+02   0.336E+01 -.886E+01 0.263E+02   -.324E+00 -.316E+00 0.449E+00
   -.569E+01 0.113E+01 -.325E+02   0.619E+01 -.120E+01 0.325E+02   -.368E+00 0.463E-01 0.159E-01
   -.312E+01 0.550E+01 -.277E+02   0.349E+01 -.528E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.472E+01 0.477E+01 -.278E+02   0.498E+01 -.447E+01 0.273E+02   -.198E+00 -.225E+00 0.323E+00
   -.139E+02 -.147E+01 -.482E+01   0.131E+02 0.127E+01 0.409E+01   0.929E+00 0.216E+00 0.758E+00
   -.107E+02 -.713E+01 -.696E+01   0.992E+01 0.644E+01 0.622E+01   0.798E+00 0.744E+00 0.767E+00
   -.119E+02 -.797E+01 -.530E+01   0.111E+02 0.720E+01 0.447E+01   0.753E+00 0.832E+00 0.867E+00
   -.115E+02 -.883E+01 -.387E+01   0.111E+02 0.822E+01 0.320E+01   0.483E+00 0.667E+00 0.691E+00
   -.116E+02 -.567E+01 -.738E+01   0.108E+02 0.508E+01 0.652E+01   0.789E+00 0.636E+00 0.900E+00
   -.128E+02 -.528E+01 -.535E+01   0.120E+02 0.468E+01 0.461E+01   0.818E+00 0.656E+00 0.763E+00
   -.113E+02 -.820E+01 -.620E+01   0.105E+02 0.757E+01 0.539E+01   0.787E+00 0.687E+00 0.837E+00
   0.121E+02 0.767E+01 0.593E+01   -.114E+02 -.706E+01 -.517E+01   -.792E+00 -.671E+00 -.786E+00
   0.129E+02 0.477E+01 0.526E+01   -.121E+02 -.421E+01 -.448E+01   -.797E+00 -.611E+00 -.815E+00
   0.160E+02 0.949E+01 0.622E+01   -.155E+02 -.774E+01 -.684E+01   -.529E+00 -.186E+01 0.657E+00
   0.119E+02 0.843E+01 0.639E+01   -.112E+02 -.784E+01 -.533E+01   -.743E+00 -.651E+00 -.110E+01
   0.111E+02 0.694E+01 0.400E+01   -.102E+02 -.620E+01 -.336E+01   -.893E+00 -.800E+00 -.662E+00
   0.999E+01 0.159E+01 0.201E+01   -.930E+01 -.978E+00 -.112E+01   -.721E+00 -.662E+00 -.933E+00
   0.125E+02 0.695E+01 0.715E+01   -.115E+02 -.619E+01 -.648E+01   -.975E+00 -.829E+00 -.691E+00
   0.130E+02 0.981E+01 0.262E+01   -.121E+02 -.932E+01 -.171E+01   -.963E+00 -.529E+00 -.940E+00
   -.188E+02 -.148E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.163E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.190E+02 0.178E+02 0.209E+02   -.225E+01 -.728E+00 0.765E+00
   -.219E+02 -.128E+02 -.132E+02   0.244E+02 0.126E+02 0.124E+02   -.240E+01 0.132E+00 0.804E+00
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   -.107E+03 0.398E+02 -.825E+01   0.127E+03 -.463E+02 0.116E+02   -.162E+02 0.529E+01 -.274E+01
   -.112E+03 0.407E+02 -.233E+01   0.133E+03 -.474E+02 0.582E+01   -.168E+02 0.548E+01 -.282E+01
   -.106E+03 0.450E+02 -.881E+01   0.126E+03 -.516E+02 0.121E+02   -.163E+02 0.535E+01 -.268E+01
   0.119E+03 -.432E+02 0.181E+02   -.139E+03 0.502E+02 -.212E+02   0.167E+02 -.567E+01 0.254E+01
   0.107E+03 -.349E+02 0.717E+01   -.127E+03 0.412E+02 -.109E+02   0.161E+02 -.515E+01 0.304E+01
   0.106E+03 -.423E+02 0.473E+01   -.126E+03 0.486E+02 -.809E+01   0.163E+02 -.511E+01 0.271E+01
   0.108E+03 -.427E+02 0.501E+01   -.128E+03 0.491E+02 -.851E+01   0.162E+02 -.517E+01 0.282E+01
   0.106E+03 -.434E+02 0.943E+01   -.126E+03 0.499E+02 -.129E+02   0.163E+02 -.529E+01 0.276E+01
   0.103E+03 -.382E+02 0.373E+01   -.123E+03 0.449E+02 -.754E+01   0.159E+02 -.547E+01 0.307E+01
   0.105E+03 -.414E+02 0.646E+01   -.125E+03 0.478E+02 -.100E+02   0.162E+02 -.523E+01 0.288E+01
   0.106E+03 -.440E+02 0.606E+01   -.125E+03 0.508E+02 -.998E+01   0.159E+02 -.552E+01 0.316E+01
   -.706E+02 -.543E+02 0.750E+02   0.848E+02 0.604E+02 -.888E+02   -.116E+02 -.492E+01 0.112E+02
   -.722E+02 -.494E+02 0.739E+02   0.859E+02 0.558E+02 -.874E+02   -.111E+02 -.519E+01 0.110E+02
   -.744E+02 -.449E+02 0.788E+02   0.887E+02 0.538E+02 -.922E+02   -.116E+02 -.720E+01 0.108E+02
   -.750E+02 -.485E+02 0.776E+02   0.887E+02 0.554E+02 -.911E+02   -.110E+02 -.560E+01 0.109E+02
   -.748E+02 -.533E+02 0.721E+02   0.884E+02 0.601E+02 -.849E+02   -.109E+02 -.546E+01 0.104E+02
   -.734E+02 -.485E+02 0.732E+02   0.872E+02 0.551E+02 -.868E+02   -.111E+02 -.535E+01 0.110E+02
   -.717E+02 -.448E+02 0.702E+02   0.856E+02 0.515E+02 -.831E+02   -.113E+02 -.546E+01 0.104E+02
   -.748E+02 -.469E+02 0.738E+02   0.884E+02 0.534E+02 -.875E+02   -.110E+02 -.533E+01 0.111E+02
   0.756E+02 0.487E+02 -.733E+02   -.897E+02 -.554E+02 0.868E+02   0.114E+02 0.540E+01 -.110E+02
   0.898E+02 0.470E+02 -.778E+02   -.104E+03 -.537E+02 0.912E+02   0.116E+02 0.548E+01 -.108E+02
   0.760E+02 0.472E+02 -.754E+02   -.901E+02 -.539E+02 0.888E+02   0.114E+02 0.542E+01 -.109E+02
   0.737E+02 0.498E+02 -.752E+02   -.874E+02 -.571E+02 0.891E+02   0.111E+02 0.586E+01 -.112E+02
   0.716E+02 0.480E+02 -.744E+02   -.854E+02 -.544E+02 0.877E+02   0.112E+02 0.520E+01 -.108E+02
   0.661E+02 0.439E+02 -.810E+02   -.805E+02 -.504E+02 0.956E+02   0.116E+02 0.526E+01 -.118E+02
   0.700E+02 0.462E+02 -.732E+02   -.838E+02 -.526E+02 0.864E+02   0.111E+02 0.522E+01 -.106E+02
   0.737E+02 0.499E+02 -.769E+02   -.875E+02 -.566E+02 0.907E+02   0.112E+02 0.546E+01 -.111E+02
   -.223E+02 -.165E+02 -.712E+01   0.232E+02 0.181E+02 0.791E+01   -.909E+00 -.171E+01 -.794E+00
 -----------------------------------------------------------------------------------------------
   -.119E+01 -.323E+01 0.436E+01   -.853E-13 -.444E-12 -.350E-12   0.163E+01 0.211E+01 -.373E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60805      2.76307      4.92407        -0.000620      0.005339     -0.005835
      1.61523     -1.00534     11.89896        -0.000223     -0.000235      0.001735
      2.01301     10.04326      4.98102        -0.002744      0.002952     -0.000240
     -0.17299      6.50457     11.86915        -0.000748     -0.000735      0.000105
     10.92146      2.64569      4.97663         0.001426     -0.000533      0.000362
      8.94921     -1.00339     11.84963        -0.000076     -0.000734      0.000419
      9.00702     10.07471      5.01877         0.001703      0.001152     -0.000293
      7.11744      6.52762     11.80010         0.000115     -0.001565      0.000251
     -0.09973      1.27843      1.86838         0.001437      0.000116     -0.000843
     -2.08364     -2.46237      8.83775         0.001084     -0.000922      0.000256
     -1.86353      8.61710      1.82957        -0.000516      0.001752      0.000717
     -3.85038      5.08420      8.78740         0.001402      0.000538     -0.000492
      7.30576      1.25218      1.88762         0.000905     -0.000279     -0.001544
      5.33018     -2.48296      8.89381        -0.000296     -0.004656      0.003358
      5.47631      8.72767      1.87654         0.000140     -0.000365      0.000200
      3.47548      5.08533      8.79599        -0.000173      0.000129     -0.000403
      1.87454     -5.24931     12.33892         0.000972     -0.001548      0.000439
      2.03257      5.94797      5.46559        -0.000227      0.001494      0.000655
      0.05383      2.30148     12.34071        -0.000415      0.000694     -0.000350
     11.16655     -1.59439      5.45668        -0.001088     -0.000783     -0.000187
      9.18060     -5.23546     12.34161         0.001399     -0.001965      0.000816
      9.35942      5.93217      5.45965         0.000399     -0.001242     -0.000190
      7.37627      2.28489     12.33961        -0.000956     -0.000306      0.000653
     -0.29452      5.43625      1.40851        -0.000578      0.000012     -0.001274
     -2.27731      1.81398      8.30104         0.001804      0.000189     -0.002651
     -2.11737     13.01745      1.35948        -0.001334      0.002556     -0.002896
     -4.09428      9.29942      8.31256         0.000034     -0.000710     -0.000707
      7.02203      5.43821      1.42567        -0.000502     -0.000220      0.000823
      5.04545      1.78313      8.30133        -0.000092     -0.001155     -0.001202
      5.22368     12.95607      1.41663        -0.001001      0.000832      0.001324
      3.23980      9.32114      8.29435         0.000468     -0.000046      0.000511
      3.83191      5.40931      1.16500        -0.001476     -0.001240      0.000771
      1.84850      1.77448      8.05022        -0.001191      0.000448      0.001514
      2.02252     12.89967      1.17802        -0.003419     -0.002535     -0.004443
      0.03741      9.30551      8.02203        -0.001973      0.001790      0.001734
     11.15876      5.38584      1.17394         0.000290     -0.000405      0.000236
      9.18698      1.74352      8.06515         0.001460     -0.000487      0.002797
      9.33966     12.91132      1.16888        -0.001839     -0.001259      0.000390
      7.36592      9.24546      8.07517        -0.001350     -0.005142      0.001085
     -0.32178     -1.49469      5.75425        -0.001015      0.003188     -0.001316
     -2.27231     -5.17033     12.56253         0.000512      0.000069      0.000365
     -2.09517      5.98133      5.70388         0.001794      0.003719     -0.001810
     -4.07839      2.33360     12.58044        -0.001233     -0.000935     -0.002279
      7.13287     -1.53953      5.71847         0.002511     -0.000046      0.003182
      5.05756     -5.18141     12.58375         0.001788      0.000696     -0.000188
      5.22948      5.98250      5.71726        -0.000222     -0.001398      0.001254
      3.24506      2.34332     12.58594        -0.001085     -0.002111      0.000059
      3.78777      2.45117      1.03516         0.001387     -0.001472     -0.000935
      1.71114     -1.22658      8.04210        -0.002556      0.001528      0.001158
      1.96450      9.92891      1.07308        -0.001329      0.002786     -0.002393
     -0.02139      6.30309      7.94886         0.001186      0.002935      0.000911
     11.10640      2.40641      1.07911         0.001711      0.000162     -0.000933
      9.16653     -1.23927      7.97871         0.003995     -0.001141      0.001074
      9.30681      9.92679      1.07631        -0.000510     -0.000571      0.000478
      7.31739      6.26843      7.95621        -0.000174     -0.000746      0.000176
     -0.23103      1.47389      5.80862        -0.005397      0.001702      0.001993
     -2.21774     -2.19320     12.67142        -0.002294     -0.001615      0.000194
     -2.05896      8.95679      5.81770         0.001102      0.003101     -0.000350
     -4.01712      5.31194     12.67229        -0.001896     -0.001938     -0.001306
      7.08820      1.44043      5.81690         0.001703     -0.003253      0.000452
      5.09806     -2.20250     12.69147         0.003553      0.002308      0.004508
      5.29993      8.96224      5.81164         0.007243     -0.000216     -0.005540
      3.28989      5.32311     12.67545        -0.002263     -0.000894      0.000002
      3.62223     -0.15479      2.65462        -0.003190     -0.002495      0.001684
      1.63516     -3.85062      9.63502        -0.001164      0.000357      0.000409
      1.82771      7.31643      2.73494        -0.002197     -0.000489     -0.000123
     -0.14802      3.69872      9.61815         0.000395      0.001381     -0.000923
     10.95308     -0.20668      2.74383        -0.002415      0.000922      0.003105
      8.97517     -3.85495      9.63128         0.000223      0.000673      0.003304
      9.16338      7.31209      2.73900         0.000147     -0.000797      0.000062
      7.18203      3.65677      9.62323         0.001286     -0.000907     -0.000693
     -0.09119      4.07181      4.13324         0.000707      0.002632     -0.001421
     -2.07282      0.42355     11.01444         0.000488     -0.000235     -0.001098
     -2.06238     11.53583      4.10062         0.002917      0.006639      0.000358
     -3.87129      7.92580     11.02083        -0.004064      0.000447     -0.001278
      7.22215      4.05695      4.14933         0.000103     -0.001470      0.000868
      5.23702      0.41299     11.02356        -0.001057      0.000139     -0.000690
      5.48066     11.56106      4.12177         0.005021     -0.005203     -0.003164
      3.45007      7.93557     11.01090         0.000708      0.000139     -0.000036
     -1.82241     -1.98438      5.83876         0.000415      0.000959     -0.001849
     -3.79666     -5.61602     12.70993         0.001436     -0.000176      0.000641
     -3.62144      5.54590      5.83317         0.000220      0.000896      0.000200
     -5.60547      1.89352     12.71705        -0.000972     -0.002772     -0.002466
      5.61068     -2.03455      5.87027         0.001491      0.001943      0.003973
      3.53708     -5.64175     12.72565         0.000781     -0.002090     -0.000629
      3.69839      5.55238      5.84964         0.000546      0.000456     -0.000710
      1.71812      1.90662     12.73655        -0.001189     -0.000513      0.001861
      5.35927      5.84911      1.03762        -0.001522     -0.000685      0.001700
      3.38223      2.18027      7.91074        -0.000209     -0.001432     -0.000634
      3.54712     13.34136      1.06299        -0.001192     -0.001183     -0.000134
      1.57326      9.71612      7.88596         0.000672      0.000464      0.001237
     12.68669      5.82796      1.03198        -0.000382      0.000651     -0.001145
     10.70700      2.19862      7.90605        -0.000323     -0.000815     -0.002515
     10.86555     13.36191      1.02525        -0.001593      0.002297     -0.001006
      8.89100      9.68966      7.93521         0.000953     -0.001062      0.000628
      3.93066      1.38849      2.25479         0.000711     -0.001004      0.001223
      1.82076     -2.25351      9.27906        -0.004978      0.000803      0.002474
      2.09100      8.88381      2.31090        -0.001435     -0.001546     -0.001395
      0.10240      5.27341      9.20060        -0.001061      0.001102     -0.000255
     11.22010      1.35870      2.31679         0.000502     -0.002539      0.003626
      9.27323     -2.29206      9.20925         0.004129     -0.001278      0.002227
      9.42398      8.88140      2.31591        -0.000435     -0.000549      0.000161
      7.45070      5.21892      9.18747         0.001226     -0.000755      0.001232
     -0.35328      2.50551      4.56322        -0.000334      0.003157     -0.001547
     -2.33863     -1.14373     11.43813         0.000422      0.000920      0.000037
     -2.22838     10.00779      4.55965         0.005310      0.005515      0.000936
     -4.14330      6.36157     11.44437         0.000185     -0.000089     -0.000898
      6.95753      2.49042      4.58478        -0.000392     -0.001370      0.000843
      4.97258     -1.15189     11.45758        -0.002339      0.000848      0.000350
      5.18711     10.00402      4.56594         0.001418     -0.002346      0.000856
      3.18014      6.37021     11.43769        -0.000978     -0.000283      0.000251
      5.05315      2.37954      0.09041         0.003116     -0.002694      0.000658
      2.97655     -1.42325      7.07898        -0.000469     -0.001682      0.004242
      3.22180      9.87548      0.10909        -0.003120      0.000728     -0.001408
      1.23953      6.22714      6.98899         0.001734      0.004121      0.000657
     12.36955      2.32141      0.12131         0.001099     -0.001123      0.000810
     10.40831     -1.33196      6.99862         0.004850     -0.002477      0.001847
     10.57454      9.84647      0.12422        -0.000016     -0.001650      0.000030
      8.57135      6.20907      6.98680        -0.000620     -0.001081      0.000395
     -1.48500      1.54616      6.77279         0.000769      0.001967      0.000224
     -3.47384     -2.12322     13.63797         0.000662     -0.001050     -0.000989
     -3.31148      9.04096      6.77461         0.000024      0.005147     -0.002213
     -5.28293      5.38459     13.62899        -0.003073     -0.001465     -0.004852
      5.81055      1.46733      6.76254        -0.000809     -0.006252     -0.001456
      3.84132     -2.13600     13.65580        -0.001706     -0.001536      0.001482
      4.03043      9.05855      6.76090        -0.002192      0.000833      0.001367
      2.02722      5.40587     13.63391        -0.001355      0.000801      0.000772
      4.83546     -1.09486      2.13035        -0.003098     -0.000140     -0.001591
      2.88564     -4.65487      8.95662         0.000142      0.005383     -0.002912
      3.05843      6.45365      2.11185        -0.001577     -0.001727      0.000047
      1.08765      2.84535      8.97576         0.001496      0.003104     -0.002072
     12.18317     -1.08000      2.12617        -0.001677     -0.002168      0.001547
     10.19639     -4.74224      9.01786        -0.000690     -0.001985      0.002801
     10.39940      6.44634      2.11951        -0.000185     -0.000424      0.001110
      8.41801      2.78176      9.02153         0.003110     -0.001856      0.003175
     -1.32140      4.94423      4.74994         0.000672      0.005133     -0.002915
     -3.30740      1.28485     11.63860         0.000909     -0.000367     -0.001400
      0.50055     -2.55043      4.82921        -0.000874      0.003627     -0.002462
     -5.10105      8.80799     11.62790         0.001506     -0.000609     -0.002395
      5.98855      4.92374      4.77197         0.000163     -0.001927      0.000880
      4.00815      1.28911     11.63868        -0.001801      0.000385     -0.000676
      4.27956     12.45972      4.75707        -0.002359     -0.002833      0.002110
      2.22855      8.81361     11.63344         0.002031      0.002122     -0.001824
      3.64424     -0.16624      4.26870        -0.006076     -0.004024     -0.002993
      1.75203     -3.92514     11.22189         0.001497     -0.001733     -0.000219
      1.91713      7.27561      4.33517        -0.000814      0.000595     -0.000437
     -0.05432      3.63375     11.21480         0.001650      0.001607     -0.000521
     11.03285     -0.26017      4.34288        -0.002793      0.000496     -0.000719
      9.04228     -3.89874     11.22847        -0.000113     -0.000913      0.000824
      9.24432      7.26637      4.33836        -0.000816     -0.001211      0.000765
      7.24720      3.61952     11.22216        -0.002746     -0.001810     -0.000113
     -0.16987      4.10939      2.53495         0.001807      0.000592     -0.000705
     -2.15310      0.47772      9.41647         0.000242     -0.000464     -0.000528
     -1.96378     11.70136      2.54042         0.003776      0.006767      0.001408
     -3.94909      7.96588      9.42239         0.000613     -0.000316     -0.001707
      7.13315      4.10540      2.55113        -0.002029     -0.001377      0.000453
      5.15238      0.44916      9.42284        -0.001029     -0.001235     -0.000130
      5.37599     11.61212      2.52713        -0.001521      0.000019      0.001412
      3.35955      7.98894      9.41195         0.001226     -0.000118     -0.000561
      3.67015      3.90281      1.75420         0.000977     -0.001346      0.000330
      1.67068      0.26906      8.65264        -0.000755      0.000910     -0.001084
      1.84208     11.39769      1.77343        -0.002037     -0.002037      0.000824
     -0.15466      7.79656      8.58915        -0.000893      0.002525      0.001696
     11.00277      3.87931      1.76415         0.001075     -0.000654     -0.000027
      9.05736      0.23312      8.65543         0.004548     -0.000401      0.000924
      9.21149     11.40247      1.76170         0.000875     -0.000591      0.000435
      7.20331      7.73631      8.65259        -0.000698      0.000187     -0.000699
     -0.12647     -0.01219      5.14062        -0.000442      0.002866     -0.001864
     -2.11337     -3.66206     11.97392        -0.000018      0.000478     -0.001169
     -1.92475      7.49976      5.12748        -0.001040      0.002076     -0.002172
     -3.90776      3.84049     11.99421        -0.003154      0.000657     -0.001803
      7.21576     -0.03272      5.12524         0.004577      0.000361      0.002058
      5.20528     -3.67174     11.99584        -0.000690     -0.000013      0.000157
      5.39880      7.48986      5.13167         0.001791     -0.001923      0.002721
      3.40161      3.84984     11.99470        -0.002132      0.000338     -0.000466
      1.31410      4.53954      4.72766        -0.000177      0.000923      0.000032
     -0.66962      0.89197     11.61132         0.000894      0.000527     -0.001517
     -0.50005     11.96373      4.63538        -0.000066      0.008953      0.004839
     -2.46465      8.37945     11.62145         0.000688     -0.000650      0.001043
      8.62994      4.52334      4.73521         0.000531     -0.001960      0.000708
      6.64565      0.87977     11.60855        -0.000540     -0.000865     -0.000363
      6.88914     12.01350      4.71565        -0.001136      0.000079     -0.000016
      4.86087      8.39454     11.59889         0.001103     -0.002773     -0.000341
      2.21083     -0.61961      2.08803        -0.001373      0.003597     -0.005354
      0.23982     -4.33149      9.03467        -0.000990     -0.001212      0.002398
      0.41968      6.84844      2.14861        -0.001369      0.000236      0.000077
     -1.55248      3.22383      9.02965         0.001604      0.000818      0.001059
      9.54649     -0.67374      2.15386        -0.001677     -0.000149     -0.000141
      7.56638     -4.30370      9.02536         0.001185      0.000096      0.000288
      7.75712      6.84435      2.15130        -0.001590     -0.001184     -0.000427
      5.78322      3.18797      9.01478         0.004408     -0.002558     -0.004805
      1.17550      1.77211      6.56746         0.000793      0.001635     -0.001102
     -0.81830     -1.88355     13.44296        -0.000119     -0.000962      0.001208
     -0.65780      9.36306      6.53620         0.002306     -0.000524     -0.000367
     -2.62821      5.62735     13.45885        -0.000074     -0.002737      0.002481
      8.47540      1.75615      6.59799         0.001179      0.000804      0.002512
      6.49984     -1.89530     13.45707        -0.003066     -0.002303     -0.001466
      6.69108      9.27248      6.58969        -0.001245     -0.001155      0.000267
      4.68468      5.62933     13.45405        -0.003036     -0.001132      0.001544
      2.38737      2.12654      0.28122         0.004191      0.000072     -0.001259
      0.33592     -1.52606      7.23787        -0.000763      0.002969     -0.000752
      0.56435      9.61544      0.30790        -0.002570      0.000242     -0.001435
     -1.41493      5.96447      7.18136         0.002204      0.003457     -0.001510
      9.70936      2.10426      0.30498         0.000092      0.000201     -0.001176
      7.77321     -1.54840      7.20337         0.004927     -0.001863      0.000760
      7.90995      9.62648      0.30257         0.000192      0.000227     -0.000330
      5.91401      5.95799      7.19414        -0.000110     -0.002720      0.001154
      3.93219     -1.40790      5.54383         0.002383      0.005253      0.004914
 -----------------------------------------------------------------------------------
    total drift:                               -0.002314      0.006120      0.060579


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80828473 eV

  energy  without entropy=    -2095.80828473  energy(sigma->0) =    -2095.80828473

 d Force = 0.3419606E-04[ 0.269E-04, 0.415E-04]  d Energy = 0.3356002E-04 0.636E-06
 d Force = 0.2989470E-01[ 0.299E-01, 0.299E-01]  d Ewald  = 0.2989470E-01-0.648E-10


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


    POTLOK:  cpu time      2.8738: real time      2.8859


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.114E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1306
 eigenvalue spectrum of G is  0.0280  0.2332


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


    WAVPRE:  cpu time      0.0200: real time      0.0414
    FEWALD:  cpu time      0.0137: real time      0.0138

 real space projection operators:
  total allocation   :      20741.45 KBytes
  max/ min on nodes  :       1240.59        469.67

    ORTHCH:  cpu time      0.5805: real time      0.5840
    POTLOK:  cpu time      2.8714: real time      2.8835
    EDDIAG:  cpu time    269.8405: real time    271.2369
    CHARGE:  cpu time      0.1646: real time      0.1654
 writing wavefunctions
     LOOP+:  cpu time   4539.4963: real time   4567.5917


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




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


    POTLOK:  cpu time      0.1959: real time      0.1971
    SETDIJ:  cpu time      2.6753: real time      2.6877
    TRIAL :  cpu time    271.6872: real time    272.9865
    CORREC:  cpu time    331.3717: real time    332.9212
    CHARGE:  cpu time      1.2423: real time      1.2482
    --------------------------------------------
      LOOP:  cpu time    607.1859: real time    610.0544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1224956E-02  (-0.1041742E-02)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0133878 magnetization       3.8416407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.86130411
  -Hartree energ DENC   =    -27090.69411729
  -exchange      EXHF   =      4801.95527815
  -V(xc)+E(xc)   XCENC  =      1967.21852380
  PAW double counting   =    319003.07570061  -318125.55197373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72688553
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80705902 eV

  energy without entropy =    -2095.80705902  energy(sigma->0) =    -2095.80705902
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3464: real time      0.3479
    SETDIJ:  cpu time      2.6753: real time      2.6864
    TRIAL :  cpu time    273.5403: real time    274.8035
    CORREC:  cpu time    276.7484: real time    278.0047
    CHARGE:  cpu time      0.1626: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time    553.5186: real time    556.0699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041777E-02  (-0.1980793E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134250 magnetization       3.8416381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.86130411
  -Hartree energ DENC   =    -27090.68438652
  -exchange      EXHF   =      4801.95399958
  -V(xc)+E(xc)   XCENC  =      1967.21802409
  PAW double counting   =    319002.60620112  -318125.08285285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73550119
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80810079 eV

  energy without entropy =    -2095.80810079  energy(sigma->0) =    -2095.80810079
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1986: real time      0.1998
    SETDIJ:  cpu time      2.6789: real time      2.6905
    TRIAL :  cpu time    272.2225: real time    273.5293
    CORREC:  cpu time    275.7564: real time    277.0802
    CHARGE:  cpu time      0.1622: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time    551.0197: real time    553.6820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1980796E-03  (-0.3638454E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134404 magnetization       3.8416513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.86130411
  -Hartree energ DENC   =    -27090.69702855
  -exchange      EXHF   =      4801.95517361
  -V(xc)+E(xc)   XCENC  =      1967.21854991
  PAW double counting   =    319003.25011769  -318125.72614584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72538068
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80829887 eV

  energy without entropy =    -2095.80829887  energy(sigma->0) =    -2095.80829887
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1987: real time      0.1998
    SETDIJ:  cpu time      2.6797: real time      2.6904
    TRIAL :  cpu time    273.9077: real time    275.2252
    CORREC:  cpu time    275.6126: real time    276.9527
    CHARGE:  cpu time      0.1625: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time    552.5724: real time    555.2443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3638260E-04  (-0.8490925E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134314 magnetization       3.8416563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.86130411
  -Hartree energ DENC   =    -27090.69405160
  -exchange      EXHF   =      4801.95501597
  -V(xc)+E(xc)   XCENC  =      1967.21846559
  PAW double counting   =    319003.34415368  -318125.82041700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72791688
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80833526 eV

  energy without entropy =    -2095.80833526  energy(sigma->0) =    -2095.80833526
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1821: real time      0.1830
    SETDIJ:  cpu time      2.6773: real time      2.6872
    TRIAL :  cpu time    368.2509: real time    369.9737
    CORREC:  cpu time    318.1637: real time    319.7143
    CHARGE:  cpu time      0.1630: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time    689.4486: real time    692.7358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8492567E-05  (-0.2401282E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134258 magnetization       3.8416538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.86130411
  -Hartree energ DENC   =    -27090.69451972
  -exchange      EXHF   =      4801.95510029
  -V(xc)+E(xc)   XCENC  =      1967.21848802
  PAW double counting   =    319003.04004196  -318125.51630471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72756458
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80834375 eV

  energy without entropy =    -2095.80834375  energy(sigma->0) =    -2095.80834375
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1987: real time      0.1997
    SETDIJ:  cpu time      2.6727: real time      2.6837
    TRIAL :  cpu time    277.5563: real time    278.8615
    CORREC:  cpu time    279.1031: real time    282.2030
    CHARGE:  cpu time      0.1615: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time    559.7040: real time    564.1251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2402008E-05  (-0.7519128E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134295 magnetization       3.8416509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.86130411
  -Hartree energ DENC   =    -27090.69426524
  -exchange      EXHF   =      4801.95510198
  -V(xc)+E(xc)   XCENC  =      1967.21847561
  PAW double counting   =    319002.86414750  -318125.34037065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72785033
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80834615 eV

  energy without entropy =    -2095.80834615  energy(sigma->0) =    -2095.80834615
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1990: real time      0.2001
    SETDIJ:  cpu time      2.6766: real time      2.6889
    TRIAL :  cpu time    302.5932: real time    304.1133
    CORREC:  cpu time    275.0263: real time    276.3160
    EDDIAG:  cpu time    271.1355: real time    272.4082
    CHARGE:  cpu time      0.1688: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time    851.8004: real time    855.9060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7516564E-06  (-0.3049658E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134315 magnetization       3.8416505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.86130411
  -Hartree energ DENC   =    -27090.69408234
  -exchange      EXHF   =      4801.95518788
  -V(xc)+E(xc)   XCENC  =      1967.21846904
  PAW double counting   =    319002.89890155  -318125.37514924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72800382
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80834690 eV

  energy without entropy =    -2095.80834690  energy(sigma->0) =    -2095.80834690
  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  -5.2622       2  -5.0759       3  -5.3612       4  -5.0955       5  -5.1313
       6  -5.1146       7  -5.2075       8  -5.1457       9  -5.1564      10  -5.1598
      11  -5.3118      12  -5.0883      13  -5.1555      14  -5.2596      15  -5.1188
      16  -5.1332      17 -70.6344      18 -70.7547      19 -70.6937      20 -70.7535
      21 -70.7029      22 -70.7087      23 -70.6917      24 -70.7332      25 -70.6872
      26 -71.1069      27 -70.7611      28 -70.6996      29 -70.7412      30 -70.7498
      31 -70.8145      32 -81.9549      33 -82.0561      34 -82.0769      35 -82.1318
      36 -81.9649      37 -81.9645      38 -82.0104      39 -82.0026      40 -82.3107
      41 -81.9618      42 -82.0259      43 -81.9476      44 -82.1578      45 -81.9407
      46 -81.9856      47 -81.9336      48 -81.9593      49 -82.2703      50 -81.9811
      51 -81.9924      52 -81.9489      53 -81.9776      54 -81.9612      55 -81.9453
      56 -82.0237      57 -81.9416      58 -82.3294      59 -82.0044      60 -82.0499
      61 -81.9288      62 -82.0436      63 -81.9358      64 -81.9665      65 -81.6657
      66 -81.6531      67 -81.6215      68 -81.6212      69 -81.6484      70 -81.6147
      71 -81.5893      72 -81.6492      73 -81.5611      74 -82.9753      75 -81.6094
      76 -81.6334      77 -81.5981      78 -81.7033      79 -81.5997      80 -63.5655
      81 -63.3883      82 -63.4123      83 -63.3862      84 -64.0386      85 -63.3795
      86 -63.4308      87 -63.3539      88 -63.3866      89 -63.4458      90 -63.4532
      91 -63.5140      92 -63.4151      93 -63.3730      94 -63.5559      95 -63.4431
      96 -64.4184      97 -64.3850      98 -64.2647      99 -64.2257     100 -64.2221
     101 -64.2662     102 -64.2292     103 -64.2048     104 -64.2707     105 -64.1865
     106 -65.1184     107 -64.2329     108 -64.2678     109 -64.2068     110 -64.3390
     111 -64.2025     112 -63.3062     113 -64.1667     114 -63.3015     115 -63.3257
     116 -63.3057     117 -63.3548     118 -63.3042     119 -63.2952     120 -63.3278
     121 -63.2997     122 -63.5099     123 -63.4581     124 -63.4103     125 -63.2674
     126 -63.4178     127 -63.2909     128 -64.3792     129 -64.2229     130 -64.1295
     131 -64.1528     132 -64.1294     133 -64.1495     134 -64.1188     135 -64.0886
     136 -64.1510     137 -64.0712     138 -65.0129     139 -64.1087     140 -64.1355
     141 -64.0804     142 -64.2879     143 -64.0874     144 -64.0093     145 -63.0761
     146 -63.1533     147 -63.0582     148 -63.1090     149 -63.0752     150 -63.0932
     151 -63.0508     152 -63.1106     153 -63.0336     154 -64.3084     155 -63.0865
     156 -63.0814     157 -63.0876     158 -63.1502     159 -63.0941     160 -64.1400
     161 -64.3408     162 -64.1970     163 -64.1872     164 -64.1024     165 -64.1371
     166 -64.1472     167 -64.1296     168 -64.3153     169 -64.1022     170 -64.3139
     171 -64.1253     172 -64.2761     173 -64.1015     174 -64.1606     175 -64.0769
     176 -63.1189     177 -63.0213     178 -66.9584     179 -63.0746     180 -63.0778
     181 -63.0457     182 -63.1684     183 -63.0588     184 -63.4328     185 -63.1369
     186 -63.1196     187 -63.0477     188 -63.0750     189 -63.1404     190 -63.0568
     191 -63.0818     192 -64.2683     193 -64.1882     194 -64.4638     195 -64.2680
     196 -64.2410     197 -64.1696     198 -64.2876     199 -64.2009     200 -64.2132
     201 -64.5242     202 -64.2077     203 -64.2110     204 -64.1874     205 -64.3167
     206 -64.1822     207 -64.1945     208 -42.8628



 E-fermi :  -1.5133     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5133207494

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7550      1.00000
      2     -23.8545      1.00000
      3     -23.7339      1.00000
      4     -23.7226      1.00000
      5     -23.6975      1.00000
      6     -23.6180      1.00000
      7     -23.5657      1.00000
      8     -23.5338      1.00000
      9     -23.4841      1.00000
     10     -23.4754      1.00000
     11     -23.3458      1.00000
     12     -23.3325      1.00000
     13     -23.2879      1.00000
     14     -23.2376      1.00000
     15     -23.2108      1.00000
     16     -23.2040      1.00000
     17     -23.1874      1.00000
     18     -23.1579      1.00000
     19     -23.0658      1.00000
     20     -23.0304      1.00000
     21     -22.9927      1.00000
     22     -22.9825      1.00000
     23     -22.9625      1.00000
     24     -22.9409      1.00000
     25     -22.9346      1.00000
     26     -22.9153      1.00000
     27     -22.9059      1.00000
     28     -22.8773      1.00000
     29     -22.8591      1.00000
     30     -22.7051      1.00000
     31     -22.6005      1.00000
     32     -22.5842      1.00000
     33     -22.5492      1.00000
     34     -22.4668      1.00000
     35     -22.4550      1.00000
     36     -22.3767      1.00000
     37     -22.3620      1.00000
     38     -22.3278      1.00000
     39     -22.3037      1.00000
     40     -22.2846      1.00000
     41     -22.2737      1.00000
     42     -22.2673      1.00000
     43     -22.2595      1.00000
     44     -22.2224      1.00000
     45     -22.1939      1.00000
     46     -22.1275      1.00000
     47     -22.1138      1.00000
     48     -21.9630      1.00000
     49     -21.9036      1.00000
     50     -21.8803      1.00000
     51     -21.8632      1.00000
     52     -21.8531      1.00000
     53     -21.8525      1.00000
     54     -21.8456      1.00000
     55     -21.7982      1.00000
     56     -21.7972      1.00000
     57     -21.7747      1.00000
     58     -21.7681      1.00000
     59     -21.7622      1.00000
     60     -21.7540      1.00000
     61     -21.7498      1.00000
     62     -21.7480      1.00000
     63     -21.7433      1.00000
     64     -21.7345      1.00000
     65     -21.7272      1.00000
     66     -21.7197      1.00000
     67     -21.7138      1.00000
     68     -21.7058      1.00000
     69     -21.6716      1.00000
     70     -21.6187      1.00000
     71     -21.4931      1.00000
     72     -21.4848      1.00000
     73     -21.4623      1.00000
     74     -21.4164      1.00000
     75     -21.4060      1.00000
     76     -21.3826      1.00000
     77     -21.3653      1.00000
     78     -21.3490      1.00000
     79     -21.3308      1.00000
     80     -21.3203      1.00000
     81     -21.3029      1.00000
     82     -21.2951      1.00000
     83     -21.2771      1.00000
     84     -21.2624      1.00000
     85     -21.2011      1.00000
     86     -21.1658      1.00000
     87     -21.1024      1.00000
     88     -21.0848      1.00000
     89     -21.0801      1.00000
     90     -21.0742      1.00000
     91     -21.0579      1.00000
     92     -21.0469      1.00000
     93     -21.0360      1.00000
     94     -21.0036      1.00000
     95     -20.9997      1.00000
     96     -20.9883      1.00000
     97     -20.9813      1.00000
     98     -20.9619      1.00000
     99     -20.9604      1.00000
    100     -20.9414      1.00000
    101     -20.9341      1.00000
    102     -20.9273      1.00000
    103     -20.9176      1.00000
    104     -20.9085      1.00000
    105     -20.9031      1.00000
    106     -20.8963      1.00000
    107     -20.8863      1.00000
    108     -20.8735      1.00000
    109     -20.8706      1.00000
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 Fermi energy:        -1.5133207494

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0749      1.00000
      2     -23.7399      1.00000
      3     -23.7113      1.00000
      4     -23.6903      1.00000
      5     -23.6181      1.00000
      6     -23.5901      1.00000
      7     -23.5590      1.00000
      8     -23.5327      1.00000
      9     -23.4781      1.00000
     10     -23.3276      1.00000
     11     -23.3124      1.00000
     12     -23.2805      1.00000
     13     -23.2347      1.00000
     14     -23.2088      1.00000
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    603       9.2273      0.00000
    604       9.2588      0.00000
    605       9.2704      0.00000
    606       9.2875      0.00000
    607       9.3026      0.00000
    608       9.3066      0.00000
    609       9.3340      0.00000
    610       9.3553      0.00000
    611       9.3748      0.00000
    612       9.3896      0.00000
    613       9.4004      0.00000
    614       9.4208      0.00000
    615       9.4390      0.00000
    616       9.4495      0.00000
    617       9.4862      0.00000
    618       9.4941      0.00000
    619       9.5026      0.00000
    620       9.5350      0.00000
    621       9.5586      0.00000
    622       9.6011      0.00000
    623       9.6141      0.00000
    624       9.6254      0.00000
    625       9.6816      0.00000
    626       9.6863      0.00000
    627       9.6977      0.00000
    628       9.7339      0.00000
    629       9.7475      0.00000
    630       9.7728      0.00000
    631       9.7931      0.00000
    632       9.7980      0.00000
    633       9.8163      0.00000
    634       9.8295      0.00000
    635       9.8312      0.00000
    636       9.8414      0.00000
    637       9.8451      0.00000
    638       9.8654      0.00000
    639       9.8747      0.00000
    640       9.8914      0.00000
    641       9.9207      0.00000
    642       9.9418      0.00000
    643       9.9779      0.00000
    644       9.9934      0.00000
    645      10.0182      0.00000
    646      10.0505      0.00000
    647      10.0767      0.00000
    648      10.0945      0.00000
    649      10.1238      0.00000
    650      10.1471      0.00000
    651      10.1731      0.00000
    652      10.1971      0.00000
    653      10.2208      0.00000
    654      10.2455      0.00000
    655      10.2537      0.00000
    656      10.2647      0.00000
    657      10.3050      0.00000
    658      10.3187      0.00000
    659      10.3375      0.00000
    660      10.3582      0.00000
    661      10.3642      0.00000
    662      10.3780      0.00000
    663      10.3938      0.00000
    664      10.4026      0.00000
    665      10.4325      0.00000
    666      10.4353      0.00000
    667      10.4936      0.00000
    668      10.5256      0.00000
    669      10.5418      0.00000
    670      10.5482      0.00000
    671      10.5725      0.00000
    672      10.5916      0.00000
    673      10.5957      0.00000
    674      10.6112      0.00000
    675      10.6196      0.00000
    676      10.6555      0.00000
    677      10.6792      0.00000
    678      10.7096      0.00000
    679      10.7213      0.00000
    680      10.7488      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.330  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.330  -0.004  -0.001 -12.423  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.811  -0.079   0.138  -0.042   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.573   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.048  -0.001  -0.028  -0.005  -0.015  -0.018   0.011
 -0.811  -0.079   0.138   0.833   0.083  -0.126   0.047   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.573   0.013   0.083   0.608  -0.008   0.060   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.126  -0.008   0.585  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.042  -0.055   0.048   0.047   0.060  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.015  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.706
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.749   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.693   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.293
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143        0.000  -0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    509.2618: real time    511.6248
    FORNL :  cpu time      0.7936: real time      0.7973
    STRESS:  cpu time      2.4015: real time      2.4124
    FORCOR:  cpu time      0.2117: real time      0.2127
    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  -14527.64152-13349.60212-14538.27949   289.97884  -263.79954   851.72161
  Hartree  8698.01624  9742.61165  8650.06704   181.10083  -190.41177   692.49078
  E(xc)   -3261.23721 -3257.20128 -3260.40894    -0.92127     0.10543     0.38073
  Local  -10015.88881-12219.32460 -9921.21302  -465.36856   454.36383 -1543.81117
  n-local  -530.22881  -580.37762  -543.84621    13.04370    -2.19424    -4.57653
  augment   652.06363   658.07080   652.02819    -4.10747     0.30696    -0.37003
  Kinetic 19625.35552 19639.25301 19610.68821   -11.35588    12.41831     2.59919
  Fock    -3085.37292 -3082.39310 -3085.08376    -0.08289    -1.03039     0.53539
  -------------------------------------------------------------------------------------
  Total     -47.71349   -51.74288   -38.82761     2.28731     9.75861    -1.03003
  in kB     -25.22329   -27.35339   -20.52586     1.20916     5.15880    -0.54452
  external pressure =      -24.37 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
 -----------------------------------------------------------------------------------------------
   0.483E+01 -.397E+01 0.234E+02   -.526E+01 0.434E+01 -.230E+02   0.313E+00 -.277E+00 -.318E+00
   0.204E+01 -.102E+02 0.250E+02   -.237E+01 0.987E+01 -.244E+02   0.241E+00 0.227E+00 -.415E+00
   0.279E+02 -.107E+02 0.320E+02   -.273E+02 0.939E+01 -.315E+02   -.453E+00 0.952E+00 -.440E+00
   0.528E+01 -.799E+01 0.287E+02   -.551E+01 0.765E+01 -.283E+02   0.167E+00 0.255E+00 -.354E+00
   0.388E+01 -.582E+01 0.276E+02   -.416E+01 0.559E+01 -.271E+02   0.214E+00 0.170E+00 -.389E+00
   0.712E+01 -.734E+01 0.236E+02   -.736E+01 0.704E+01 -.231E+02   0.181E+00 0.217E+00 -.349E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.383E+00 -.485E+00
   0.272E+01 -.760E+00 0.186E+02   -.310E+01 0.563E+00 -.184E+02   0.283E+00 0.143E+00 -.201E+00
   -.522E+01 0.145E+02 -.293E+02   0.531E+01 -.139E+02 0.286E+02   -.649E-01 -.467E+00 0.470E+00
   -.677E+01 0.451E+01 -.202E+02   0.696E+01 -.426E+01 0.199E+02   -.138E+00 -.190E+00 0.204E+00
   -.874E+00 -.149E+02 -.382E+02   0.130E+01 0.142E+02 0.372E+02   -.315E+00 0.462E+00 0.777E+00
   -.434E+01 0.546E+01 -.252E+02   0.466E+01 -.519E+01 0.247E+02   -.239E+00 -.196E+00 0.336E+00
   -.292E+01 0.930E+01 -.269E+02   0.336E+01 -.887E+01 0.263E+02   -.324E+00 -.316E+00 0.450E+00
   -.570E+01 0.111E+01 -.325E+02   0.620E+01 -.117E+01 0.325E+02   -.368E+00 0.469E-01 0.156E-01
   -.311E+01 0.550E+01 -.277E+02   0.348E+01 -.528E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.472E+01 0.479E+01 -.278E+02   0.499E+01 -.448E+01 0.273E+02   -.198E+00 -.225E+00 0.323E+00
   -.139E+02 -.147E+01 -.481E+01   0.131E+02 0.127E+01 0.408E+01   0.930E+00 0.215E+00 0.758E+00
   -.107E+02 -.713E+01 -.697E+01   0.992E+01 0.644E+01 0.623E+01   0.797E+00 0.740E+00 0.766E+00
   -.119E+02 -.797E+01 -.530E+01   0.111E+02 0.720E+01 0.447E+01   0.752E+00 0.832E+00 0.867E+00
   -.115E+02 -.883E+01 -.386E+01   0.111E+02 0.821E+01 0.319E+01   0.484E+00 0.668E+00 0.689E+00
   -.116E+02 -.566E+01 -.738E+01   0.108E+02 0.508E+01 0.652E+01   0.789E+00 0.635E+00 0.900E+00
   -.128E+02 -.528E+01 -.535E+01   0.120E+02 0.468E+01 0.461E+01   0.818E+00 0.656E+00 0.764E+00
   -.113E+02 -.820E+01 -.620E+01   0.105E+02 0.757E+01 0.540E+01   0.787E+00 0.687E+00 0.836E+00
   0.121E+02 0.767E+01 0.593E+01   -.114E+02 -.706E+01 -.517E+01   -.792E+00 -.671E+00 -.786E+00
   0.128E+02 0.477E+01 0.526E+01   -.121E+02 -.421E+01 -.448E+01   -.796E+00 -.611E+00 -.814E+00
   0.160E+02 0.949E+01 0.623E+01   -.155E+02 -.775E+01 -.684E+01   -.527E+00 -.186E+01 0.660E+00
   0.119E+02 0.845E+01 0.640E+01   -.112E+02 -.785E+01 -.534E+01   -.741E+00 -.653E+00 -.110E+01
   0.111E+02 0.694E+01 0.400E+01   -.102E+02 -.620E+01 -.336E+01   -.894E+00 -.801E+00 -.661E+00
   0.999E+01 0.158E+01 0.201E+01   -.930E+01 -.973E+00 -.111E+01   -.720E+00 -.658E+00 -.931E+00
   0.125E+02 0.696E+01 0.714E+01   -.115E+02 -.619E+01 -.647E+01   -.975E+00 -.831E+00 -.690E+00
   0.130E+02 0.981E+01 0.262E+01   -.121E+02 -.932E+01 -.171E+01   -.963E+00 -.529E+00 -.937E+00
   -.188E+02 -.148E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.163E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.190E+02 0.178E+02 0.209E+02   -.224E+01 -.728E+00 0.763E+00
   -.219E+02 -.128E+02 -.132E+02   0.244E+02 0.126E+02 0.124E+02   -.240E+01 0.133E+00 0.808E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.603E+01 0.187E+02   -.236E+01 -.660E-01 0.784E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.205E+00 0.631E+00
   -.192E+02 -.139E+02 -.166E+02   0.214E+02 0.143E+02 0.163E+02   -.218E+01 -.463E+00 0.320E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.113E+02 0.161E+02   -.169E+01 -.283E+00 0.575E+00
   -.187E+02 -.969E+01 -.199E+02   0.208E+02 0.991E+01 0.195E+02   -.215E+01 -.226E+00 0.393E+00
   0.251E+02 0.130E+02 0.209E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.764E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.253E+00 -.638E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.215E+01 0.767E+00 -.813E+00
   0.196E+02 0.105E+02 0.176E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.408E+00 -.400E+00
   0.168E+01 0.986E+01 0.196E+02   -.294E+01 -.102E+02 -.188E+02   0.125E+01 0.362E+00 -.815E+00
   0.184E+02 0.129E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.439E+00 -.489E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.200E+01 0.272E+00 -.602E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.215E+01 0.238E+00 -.473E+00
   -.686E+01 0.761E+01 -.212E+02   0.943E+01 -.742E+01 0.186E+02   -.253E+01 -.183E+00 0.257E+01
   0.279E+01 0.211E+01 -.367E+02   -.117E+01 -.242E+01 0.354E+02   -.161E+01 0.315E+00 0.130E+01
   -.804E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.229E+01 -.847E-01 0.265E+01
   -.856E+01 0.815E+01 -.287E+02   0.108E+02 -.826E+01 0.259E+02   -.224E+01 0.104E+00 0.282E+01
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   0.756E+02 0.487E+02 -.732E+02   -.897E+02 -.554E+02 0.868E+02   0.114E+02 0.539E+01 -.110E+02
   0.898E+02 0.470E+02 -.778E+02   -.104E+03 -.537E+02 0.912E+02   0.116E+02 0.548E+01 -.108E+02
   0.760E+02 0.472E+02 -.754E+02   -.901E+02 -.539E+02 0.889E+02   0.114E+02 0.542E+01 -.109E+02
   0.737E+02 0.498E+02 -.752E+02   -.874E+02 -.571E+02 0.890E+02   0.111E+02 0.586E+01 -.112E+02
   0.716E+02 0.480E+02 -.744E+02   -.854E+02 -.544E+02 0.878E+02   0.112E+02 0.519E+01 -.108E+02
   0.661E+02 0.439E+02 -.810E+02   -.805E+02 -.504E+02 0.956E+02   0.116E+02 0.527E+01 -.118E+02
   0.700E+02 0.462E+02 -.732E+02   -.838E+02 -.526E+02 0.864E+02   0.111E+02 0.522E+01 -.106E+02
   0.737E+02 0.499E+02 -.769E+02   -.875E+02 -.566E+02 0.907E+02   0.112E+02 0.546E+01 -.111E+02
   -.224E+02 -.166E+02 -.715E+01   0.233E+02 0.182E+02 0.794E+01   -.913E+00 -.170E+01 -.788E+00
 -----------------------------------------------------------------------------------------------
   -.120E+01 -.326E+01 0.431E+01   -.369E-12 -.231E-12 0.487E-12   0.163E+01 0.214E+01 -.367E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60802      2.76326      4.92386        -0.000472      0.004611     -0.005321
      1.61522     -1.00535     11.89902        -0.000165     -0.000349      0.001703
      2.01291     10.04336      4.98101        -0.002267      0.002666     -0.000276
     -0.17302      6.50455     11.86915        -0.000746     -0.000576      0.000139
     10.92151      2.64567      4.97664         0.001190     -0.000469      0.000259
      8.94921     -1.00342     11.84964        -0.000170     -0.000692      0.000329
      9.00708     10.07475      5.01876         0.001732      0.000939     -0.000327
      7.11745      6.52756     11.80011        -0.000066     -0.001740      0.000214
     -0.09968      1.27843      1.86835         0.001258      0.000057     -0.000662
     -2.08360     -2.46241      8.83776         0.001047     -0.001022      0.000187
     -1.86355      8.61716      1.82959        -0.000495      0.001796      0.000743
     -3.85033      5.08421      8.78738         0.001403      0.000572     -0.000719
      7.30579      1.25217      1.88757         0.000692     -0.000483     -0.001314
      5.33017     -2.48313      8.89392        -0.000214     -0.004213      0.002964
      5.47632      8.72765      1.87654        -0.000149     -0.000558      0.000168
      3.47547      5.08534      8.79597        -0.000080      0.000009     -0.000313
      1.87456     -5.24934     12.33893         0.001666     -0.002677      0.000352
      2.03257      5.94802      5.46561        -0.001246     -0.001945     -0.001085
      0.05382      2.30151     12.34069        -0.000503      0.000445     -0.000258
     11.16653     -1.59441      5.45668         0.000437      0.000047     -0.000706
      9.18063     -5.23553     12.34163         0.001650     -0.002245      0.000668
      9.35942      5.93212      5.45965         0.000764     -0.001331      0.000280
      7.37624      2.28487     12.33962        -0.001036     -0.001202     -0.000228
     -0.29454      5.43625      1.40846        -0.000215     -0.000004     -0.000675
     -2.27730      1.81401      8.30105         0.001734      0.000157     -0.002337
     -2.11741     13.01753      1.35936         0.000929      0.001555      0.000496
     -4.09428      9.29941      8.31253         0.000183     -0.001664      0.000102
      7.02200      5.43819      1.42570        -0.001061     -0.001457      0.000946
      5.04546      1.78306      8.30128         0.000807      0.001774     -0.000037
      5.22363     12.95609      1.41665        -0.001316      0.000053      0.001503
      3.23982      9.32114      8.29435         0.000523     -0.000073      0.000777
      3.83187      5.40927      1.16503        -0.001289     -0.001412      0.000929
      1.84847      1.77451      8.05023         0.000697      0.000472     -0.001086
      2.02244     12.89961      1.17799        -0.002542     -0.002053     -0.001631
      0.03738      9.30557      8.02206         0.004401      0.001936     -0.001087
     11.15877      5.38583      1.17396        -0.000298     -0.000371     -0.000460
      9.18704      1.74349      8.06524         0.002165     -0.000070     -0.001745
      9.33960     12.91131      1.16890        -0.001782     -0.001648      0.000340
      7.36591      9.24538      8.07519         0.000894      0.002931      0.001645
     -0.32181     -1.49458      5.75419        -0.000440      0.003180     -0.000897
     -2.27228     -5.17033     12.56252         0.001599     -0.000128     -0.000344
     -2.09512      5.98146      5.70382         0.001132      0.001212      0.001190
     -4.07843      2.33356     12.58037        -0.001171     -0.000663     -0.002802
      7.13298     -1.53956      5.71854         0.001870      0.000212      0.003931
      5.05760     -5.18139     12.58372         0.000764      0.000489     -0.000438
      5.22949      5.98243      5.71730         0.000062     -0.001353      0.001217
      3.24502      2.34328     12.58595        -0.001521      0.001411     -0.000698
      3.78785      2.45112      1.03514         0.002304     -0.001929      0.000008
      1.71105     -1.22655      8.04215        -0.002020      0.000870      0.001528
      1.96442      9.92893      1.07302        -0.002192      0.001009     -0.000793
     -0.02133      6.30318      7.94890        -0.006981      0.004401     -0.003129
     11.10645      2.40639      1.07909         0.000927     -0.001321      0.000394
      9.16667     -1.23931      7.97876         0.004410     -0.001735      0.000959
      9.30680      9.92676      1.07631        -0.000458     -0.000081      0.000827
      7.31737      6.26839      7.95622         0.000156     -0.001336      0.000169
     -0.23109      1.47396      5.80863         0.000129      0.003306      0.000342
     -2.21778     -2.19323     12.67141         0.000404      0.008385      0.001292
     -2.05892      8.95689      5.81769         0.001634      0.003763     -0.001954
     -4.01715      5.31190     12.67226        -0.002747     -0.001741     -0.002125
      7.08826      1.44040      5.81695         0.001111     -0.003811     -0.001721
      5.09809     -2.20246     12.69156        -0.007483     -0.001637     -0.002873
      5.30004      8.96221      5.81160        -0.009237      0.000730      0.007960
      3.28981      5.32309     12.67545        -0.002615     -0.000842     -0.000131
      3.62214     -0.15483      2.65459        -0.001160      0.000031     -0.001755
      1.63511     -3.85060      9.63504        -0.000861      0.000395      0.000752
      1.82765      7.31642      2.73493        -0.001505     -0.000464     -0.000291
     -0.14799      3.69876      9.61812         0.000433      0.001859     -0.000255
     10.95303     -0.20669      2.74387        -0.001122     -0.000775     -0.001826
      8.97518     -3.85494      9.63137         0.002270     -0.004881     -0.001639
      9.16338      7.31206      2.73901        -0.001232     -0.001068      0.000033
      7.18208      3.65675      9.62321         0.001361     -0.001836     -0.000953
     -0.09118      4.07188      4.13319         0.000925      0.003572     -0.001069
     -2.07280      0.42355     11.01440         0.000872     -0.000542     -0.000839
     -2.06229     11.53606      4.10065         0.000570     -0.000623      0.001873
     -3.87135      7.92580     11.02077         0.002936     -0.002103      0.002976
      7.22214      4.05689      4.14936         0.000298     -0.001823      0.000271
      5.23699      0.41301     11.02354        -0.002321     -0.001473     -0.000669
      5.48069     11.56099      4.12177        -0.002853     -0.001356      0.003164
      3.45009      7.93556     11.01089         0.001577     -0.000349     -0.000244
     -1.82240     -1.98435      5.83869        -0.000139      0.001025     -0.002079
     -3.79660     -5.61602     12.70996         0.000581     -0.000489      0.000690
     -3.62140      5.54594      5.83317         0.000184      0.001267     -0.000231
     -5.60550      1.89342     12.71696        -0.001155     -0.002835     -0.002449
      5.61075     -2.03448      5.87041         0.003100      0.002211      0.002940
      3.53713     -5.64183     12.72564         0.001301     -0.001900     -0.000821
      3.69839      5.55238      5.84963         0.000275      0.000287     -0.000627
      1.71809      1.90660     12.73662        -0.001503     -0.000555      0.001834
      5.35922      5.84909      1.03768        -0.001618     -0.000705      0.001726
      3.38224      2.18024      7.91072        -0.001268     -0.001647     -0.000520
      3.54707     13.34131      1.06299        -0.001988     -0.001614      0.000063
      1.57328      9.71614      7.88600        -0.001150      0.000224      0.001379
     12.68668      5.82799      1.03194        -0.000975      0.000437     -0.001344
     10.70703      2.19862      7.90600         0.001589      0.001144      0.000318
     10.86548     13.36196      1.02520        -0.000213      0.002412      0.000388
      8.89101      9.68961      7.93523        -0.000610     -0.001531      0.000370
      3.93070      1.38847      2.25481         0.000567     -0.001324      0.001147
      1.82059     -2.25348      9.27914        -0.003912      0.001988      0.002737
      2.09095      8.88376      2.31084        -0.001608     -0.000502     -0.002466
      0.10236      5.27346      9.20058        -0.000607      0.000633      0.000274
     11.22011      1.35866      2.31684        -0.000301     -0.000129     -0.003373
      9.27337     -2.29209      9.20931         0.003232      0.001343      0.000925
      9.42397      8.88138      2.31592        -0.000523     -0.000637     -0.000141
      7.45074      5.21891      9.18751         0.000969     -0.001668     -0.000647
     -0.35331      2.50562      4.56319        -0.002125      0.001053      0.001157
     -2.33861     -1.14372     11.43813         0.000367      0.000130      0.000478
     -2.22819     10.00798      4.55968         0.005275      0.005771      0.001005
     -4.14329      6.36157     11.44434         0.000184     -0.000671     -0.000602
      6.95752      2.49037      4.58481        -0.000127     -0.001811      0.001351
      4.97250     -1.15189     11.45761        -0.002049      0.001418      0.000861
      5.18717     10.00393      4.56595         0.001780     -0.000848     -0.001071
      3.18011      6.37020     11.43770        -0.001100     -0.000165      0.000308
      5.05327      2.37945      0.09046         0.003589     -0.001012      0.001293
      2.97653     -1.42331      7.07912        -0.000144     -0.001455      0.004051
      3.22170      9.87550      0.10904        -0.002292      0.000694     -0.002447
      1.23958      6.22728      6.98903         0.001156      0.001626      0.001646
     12.36960      2.32137      0.12133        -0.000299     -0.001360     -0.000143
     10.40848     -1.33204      6.99869         0.002963     -0.002050      0.002842
     10.57453      9.84641      0.12421        -0.000262     -0.001765      0.000492
      8.57132      6.20905      6.98679        -0.000710     -0.001240      0.000198
     -1.48499      1.54623      6.77280        -0.000263      0.002061      0.000720
     -3.47384     -2.12325     13.63794        -0.001655      0.000384     -0.000642
     -3.31149      9.04114      6.77454        -0.000375      0.003386     -0.001819
     -5.28306      5.38454     13.62884        -0.002854     -0.001362     -0.004491
      5.81051      1.46711      6.76250         0.000077     -0.006394     -0.002032
      3.84127     -2.13605     13.65584        -0.000783     -0.001430      0.001110
      4.03038      9.05856      6.76093         0.003260      0.000014     -0.003487
      2.02715      5.40588     13.63393        -0.001539      0.000530      0.000593
      4.83535     -1.09487      2.13028        -0.002292     -0.001239     -0.002053
      2.88566     -4.65468      8.95651        -0.000534      0.005425     -0.002622
      3.05837      6.45360      2.11186        -0.001834     -0.001899      0.000125
      1.08770      2.84546      8.97569         0.001010      0.003680     -0.001458
     12.18310     -1.08008      2.12622        -0.001234     -0.001085      0.003212
     10.19637     -4.74232      9.01795         0.000812     -0.001277      0.002575
     10.39939      6.44632      2.11954         0.000309     -0.001083      0.000508
      8.41812      2.78169      9.02165         0.002622     -0.001015      0.003877
     -1.32137      4.94441      4.74983         0.001105      0.004913     -0.003219
     -3.30737      1.28484     11.63856         0.000471     -0.000146     -0.001159
      0.50051     -2.55029      4.82912         0.000906      0.003041     -0.003563
     -5.10103      8.80800     11.62784        -0.000671      0.000991      0.000204
      5.98855      4.92368      4.77200        -0.000145     -0.001825      0.001329
      4.00809      1.28912     11.63865        -0.001284     -0.000055     -0.000984
      4.27950     12.45961      4.75714         0.000046     -0.005015      0.000484
      2.22862      8.81368     11.63338         0.001850      0.002237     -0.001403
      3.64402     -0.16638      4.26860        -0.005725     -0.004032     -0.000410
      1.75209     -3.92521     11.22189         0.001266     -0.001230     -0.000690
      1.91711      7.27563      4.33516        -0.000960      0.000599     -0.000163
     -0.05426      3.63380     11.21479         0.001796      0.001447     -0.000996
     11.03275     -0.26016      4.34287        -0.002705     -0.000302      0.001082
      9.04227     -3.89878     11.22853        -0.000147     -0.000789      0.001962
      9.24429      7.26633      4.33837        -0.000912     -0.001289      0.000668
      7.24710      3.61945     11.22215        -0.001768     -0.000266     -0.001070
     -0.16981      4.10941      2.53491         0.001617      0.000794     -0.001355
     -2.15309      0.47771      9.41644         0.000362     -0.000408     -0.000944
     -1.96365     11.70159      2.54045         0.003764      0.006544      0.000852
     -3.94907      7.96585      9.42237         0.000491     -0.000189     -0.003136
      7.13308      4.10534      2.55117        -0.001665     -0.000858     -0.001534
      5.15234      0.44912      9.42282        -0.001098     -0.001175     -0.000203
      5.37597     11.61210      2.52718        -0.001759      0.000273     -0.000481
      3.35959      7.98893      9.41194         0.001272     -0.000447     -0.000492
      3.67018      3.90274      1.75420         0.001084     -0.001107      0.000198
      1.67066      0.26910      8.65261        -0.001215      0.000997     -0.000327
      1.84200     11.39764      1.77346        -0.002076     -0.001266      0.000620
     -0.15469      7.79664      8.58921        -0.000869      0.002131      0.001840
     11.00280      3.87928      1.76415         0.001146     -0.000370     -0.000175
      9.05752      0.23309      8.65546         0.003481      0.000478      0.001921
      9.21152     11.40244      1.76172         0.000801     -0.001321      0.000042
      7.20329      7.73629      8.65258        -0.000823     -0.001695     -0.000391
     -0.12648     -0.01209      5.14056         0.000389      0.001277     -0.002273
     -2.11337     -3.66206     11.97388        -0.000096     -0.000095     -0.001161
     -1.92480      7.49986      5.12739        -0.000994      0.003760     -0.001996
     -3.90785      3.84047     11.99412        -0.001551     -0.001280     -0.002336
      7.21592     -0.03276      5.12530         0.004845      0.000117      0.001989
      5.20525     -3.67172     11.99586         0.000938      0.000299     -0.000379
      5.39887      7.48980      5.13175         0.002050     -0.002547      0.002350
      3.40154      3.84983     11.99469        -0.001863      0.001804      0.001377
      1.31411      4.53958      4.72767        -0.002095      0.000240      0.000655
     -0.66959      0.89199     11.61126         0.000929      0.000711     -0.001571
     -0.50004     11.96405      4.63557        -0.000046      0.008849      0.004723
     -2.46465      8.37941     11.62148        -0.001149     -0.001227     -0.000020
      8.62996      4.52327      4.73523         0.000320     -0.002116      0.000623
      6.64561      0.87974     11.60853        -0.000060     -0.000291      0.000143
      6.88912     12.01349      4.71565         0.001043      0.000717      0.002026
      4.86094      8.39446     11.59889         0.000661     -0.002917     -0.000338
      2.21079     -0.61948      2.08785        -0.002386      0.001771     -0.005096
      0.23977     -4.33154      9.03475        -0.001040     -0.001331      0.002189
      0.41963      6.84844      2.14861        -0.002026     -0.000178     -0.000321
     -1.55244      3.22385      9.02967         0.001361      0.000488      0.000728
      9.54643     -0.67374      2.15387         0.000358      0.001523      0.000917
      7.56642     -4.30370      9.02537         0.001767      0.000739      0.001034
      7.75709      6.84430      2.15129         0.001221     -0.000748      0.000817
      5.78337      3.18788      9.01460         0.004577     -0.002305     -0.004789
      1.17551      1.77217      6.56742        -0.000050      0.001612     -0.000624
     -0.81833     -1.88359     13.44298        -0.000809     -0.001289      0.000802
     -0.65772      9.36304      6.53619         0.002018     -0.000631     -0.000117
     -2.62825      5.62725     13.45890        -0.001721     -0.003226     -0.000099
      8.47544      1.75617      6.59807         0.000509      0.000742      0.002578
      6.49976     -1.89533     13.45706         0.002156      0.001655      0.004121
      6.69106      9.27248      6.58972         0.000488     -0.001137      0.000740
      4.68457      5.62929     13.45410        -0.000817     -0.000498      0.001100
      2.38749      2.12654      0.28115         0.003618     -0.000262     -0.001727
      0.33588     -1.52596      7.23784        -0.001574      0.002984     -0.001568
      0.56427      9.61546      0.30785        -0.002591      0.000182     -0.001482
     -1.41490      5.96459      7.18133         0.002356      0.004255     -0.000206
      9.70938      2.10427      0.30497         0.000963      0.000125     -0.000816
      7.77338     -1.54846      7.20341         0.005369     -0.001750      0.001261
      7.90995      9.62649      0.30255         0.000237     -0.000015      0.000061
      5.91400      5.95788      7.19419        -0.000148     -0.002838      0.001183
      3.93227     -1.40772      5.54402         0.002160      0.005000      0.005452
 -----------------------------------------------------------------------------------
    total drift:                                0.000592      0.022458      0.066404


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80834690 eV

  energy  without entropy=    -2095.80834690  energy(sigma->0) =    -2095.80834690

 d Force = 0.6232032E-04[ 0.529E-04, 0.717E-04]  d Energy = 0.6216871E-04 0.152E-06
 d Force = 0.1380666E-01[ 0.138E-01, 0.138E-01]  d Ewald  = 0.1380731E-01-0.652E-06


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


    POTLOK:  cpu time      2.8779: real time      2.8902


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.115E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5133
 eigenvalue spectrum of G is  1.3183  0.1726  0.0489


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


    WAVPRE:  cpu time      5.6677: real time      6.9168
    FEWALD:  cpu time      0.0137: real time      0.0138

 real space projection operators:
  total allocation   :      20741.72 KBytes
  max/ min on nodes  :       1240.71        469.73

    ORTHCH:  cpu time      0.5835: real time      0.5872
    POTLOK:  cpu time      2.8675: real time      2.8817
    EDDIAG:  cpu time    271.7868: real time    273.1397
    CHARGE:  cpu time      0.1663: real time      0.1671
 writing wavefunctions
     LOOP+:  cpu time   5171.5625: real time   5205.8470


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




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


    POTLOK:  cpu time      0.1996: real time      0.2008
    SETDIJ:  cpu time      2.6817: real time      2.6948
    TRIAL :  cpu time    273.6257: real time    275.0951
    CORREC:  cpu time    275.4836: real time    276.8533
    CHARGE:  cpu time      0.1628: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time    552.1669: real time    555.0212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2549833E-03  (-0.2278277E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134185 magnetization       3.8416471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83253861
  -Hartree energ DENC   =    -27090.70267668
  -exchange      EXHF   =      4801.95550712
  -V(xc)+E(xc)   XCENC  =      1967.21864207
  PAW double counting   =    319002.86426514  -318125.34076666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.74824265
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80809117 eV

  energy without entropy =    -2095.80809117  energy(sigma->0) =    -2095.80809117
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1992: real time      0.2003
    SETDIJ:  cpu time      2.6717: real time      2.6834
    TRIAL :  cpu time    274.3945: real time    275.7085
    CORREC:  cpu time    355.3741: real time    357.2256
    CHARGE:  cpu time      1.1715: real time      1.1772
    --------------------------------------------
      LOOP:  cpu time    633.8226: real time    637.0103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2277700E-03  (-0.4468014E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134200 magnetization       3.8416447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83253861
  -Hartree energ DENC   =    -27090.73119727
  -exchange      EXHF   =      4801.95552110
  -V(xc)+E(xc)   XCENC  =      1967.21874726
  PAW double counting   =    319003.45525739  -318125.93185553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.71997236
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80831894 eV

  energy without entropy =    -2095.80831894  energy(sigma->0) =    -2095.80831894
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.3377: real time      4.3584
    SETDIJ:  cpu time      2.6743: real time      2.6855
    TRIAL :  cpu time    279.8968: real time    281.2529
    CORREC:  cpu time    279.9509: real time    281.2889
    CHARGE:  cpu time      0.1662: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time    567.0901: real time    569.8195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4468008E-04  (-0.8492919E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134342 magnetization       3.8416499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83253861
  -Hartree energ DENC   =    -27090.72644427
  -exchange      EXHF   =      4801.95562465
  -V(xc)+E(xc)   XCENC  =      1967.21872790
  PAW double counting   =    319003.61301505  -318126.08924071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72522671
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80836362 eV

  energy without entropy =    -2095.80836362  energy(sigma->0) =    -2095.80836362
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1822: real time      0.1832
    SETDIJ:  cpu time      2.6706: real time      2.6817
    TRIAL :  cpu time    277.5863: real time    278.9171
    CORREC:  cpu time    278.8497: real time    280.1881
    CHARGE:  cpu time      0.1658: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    559.4559: real time    562.1503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8489050E-05  (-0.2096035E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134401 magnetization       3.8416536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83253861
  -Hartree energ DENC   =    -27090.72176705
  -exchange      EXHF   =      4801.95564999
  -V(xc)+E(xc)   XCENC  =      1967.21869766
  PAW double counting   =    319003.50693012  -318125.98317892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72988439
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80837211 eV

  energy without entropy =    -2095.80837211  energy(sigma->0) =    -2095.80837211
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2025: real time      0.2037
    SETDIJ:  cpu time      2.6736: real time      2.6846
    TRIAL :  cpu time    277.5678: real time    278.8968
    CORREC:  cpu time    290.3844: real time    291.7838
    CHARGE:  cpu time      0.1635: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time    570.9932: real time    573.7475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095365E-05  (-0.6253158E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134401 magnetization       3.8416535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83253861
  -Hartree energ DENC   =    -27090.72266584
  -exchange      EXHF   =      4801.95580384
  -V(xc)+E(xc)   XCENC  =      1967.21875370
  PAW double counting   =    319003.44957309  -318125.92583771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72918177
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80837420 eV

  energy without entropy =    -2095.80837420  energy(sigma->0) =    -2095.80837420
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1922: real time      0.1932
    SETDIJ:  cpu time      2.6666: real time      2.6776
    TRIAL :  cpu time    274.6228: real time    275.9282
    CORREC:  cpu time    275.6984: real time    277.0083
    EDDIAG:  cpu time    272.5127: real time    273.8169
    CHARGE:  cpu time      0.1679: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time    825.8618: real time    829.8087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6256068E-06  (-0.2132307E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134394 magnetization       3.8416521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83253861
  -Hartree energ DENC   =    -27090.72358847
  -exchange      EXHF   =      4801.95586562
  -V(xc)+E(xc)   XCENC  =      1967.21877748
  PAW double counting   =    319003.49526054  -318125.97151797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72835709
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80837483 eV

  energy without entropy =    -2095.80837483  energy(sigma->0) =    -2095.80837483
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9477


 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  -5.2623       2  -5.0761       3  -5.3616       4  -5.0955       5  -5.1314
       6  -5.1142       7  -5.2074       8  -5.1455       9  -5.1563      10  -5.1598
      11  -5.3118      12  -5.0883      13  -5.1556      14  -5.2599      15  -5.1188
      16  -5.1332      17 -70.6347      18 -70.7549      19 -70.6937      20 -70.7531
      21 -70.7028      22 -70.7086      23 -70.6914      24 -70.7331      25 -70.6872
      26 -71.1066      27 -70.7609      28 -70.6997      29 -70.7413      30 -70.7498
      31 -70.8156      32 -81.9550      33 -82.0560      34 -82.0769      35 -82.1320
      36 -81.9642      37 -81.9642      38 -82.0104      39 -82.0026      40 -82.3104
      41 -81.9615      42 -82.0266      43 -81.9475      44 -82.1581      45 -81.9409
      46 -81.9853      47 -81.9339      48 -81.9594      49 -82.2703      50 -81.9811
      51 -81.9926      52 -81.9486      53 -81.9773      54 -81.9610      55 -81.9449
      56 -82.0238      57 -81.9416      58 -82.3297      59 -82.0044      60 -82.0498
      61 -81.9292      62 -82.0435      63 -81.9358      64 -81.9666      65 -81.6655
      66 -81.6533      67 -81.6211      68 -81.6210      69 -81.6486      70 -81.6145
      71 -81.5890      72 -81.6494      73 -81.5612      74 -82.9751      75 -81.6097
      76 -81.6336      77 -81.5981      78 -81.7031      79 -81.5998      80 -63.5653
      81 -63.3881      82 -63.4126      83 -63.3860      84 -64.0387      85 -63.3797
      86 -63.4308      87 -63.3540      88 -63.3866      89 -63.4459      90 -63.4530
      91 -63.5149      92 -63.4147      93 -63.3729      94 -63.5554      95 -63.4431
      96 -64.4186      97 -64.3850      98 -64.2647      99 -64.2252     100 -64.2221
     101 -64.2658     102 -64.2291     103 -64.2045     104 -64.2707     105 -64.1869
     106 -65.1191     107 -64.2333     108 -64.2678     109 -64.2073     110 -64.3388
     111 -64.2025     112 -63.3064     113 -64.1667     114 -63.3015     115 -63.3256
     116 -63.3055     117 -63.3547     118 -63.3039     119 -63.2950     120 -63.3282
     121 -63.2997     122 -63.5099     123 -63.4581     124 -63.4101     125 -63.2678
     126 -63.4191     127 -63.2908     128 -64.3791     129 -64.2229     130 -64.1296
     131 -64.1525     132 -64.1292     133 -64.1501     134 -64.1184     135 -64.0882
     136 -64.1514     137 -64.0711     138 -65.0124     139 -64.1086     140 -64.1354
     141 -64.0805     142 -64.2878     143 -64.0874     144 -64.0094     145 -63.0761
     146 -63.1535     147 -63.0580     148 -63.1088     149 -63.0749     150 -63.0929
     151 -63.0505     152 -63.1107     153 -63.0335     154 -64.3080     155 -63.0863
     156 -63.0815     157 -63.0875     158 -63.1499     159 -63.0945     160 -64.1401
     161 -64.3408     162 -64.1972     163 -64.1874     164 -64.1021     165 -64.1366
     166 -64.1473     167 -64.1293     168 -64.3150     169 -64.1013     170 -64.3141
     171 -64.1254     172 -64.2766     173 -64.1019     174 -64.1601     175 -64.0772
     176 -63.1195     177 -63.0213     178 -66.9581     179 -63.0751     180 -63.0778
     181 -63.0453     182 -63.1681     183 -63.0589     184 -63.4327     185 -63.1367
     186 -63.1196     187 -63.0476     188 -63.0751     189 -63.1411     190 -63.0568
     191 -63.0820     192 -64.2683     193 -64.1885     194 -64.4640     195 -64.2682
     196 -64.2409     197 -64.1690     198 -64.2871     199 -64.2008     200 -64.2132
     201 -64.5242     202 -64.2075     203 -64.2123     204 -64.1873     205 -64.3169
     206 -64.1821     207 -64.1942     208 -42.8629



 E-fermi :  -1.5143     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5143266672

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7547      1.00000
      2     -23.8544      1.00000
      3     -23.7342      1.00000
      4     -23.7226      1.00000
      5     -23.6975      1.00000
      6     -23.6179      1.00000
      7     -23.5655      1.00000
      8     -23.5338      1.00000
      9     -23.4841      1.00000
     10     -23.4754      1.00000
     11     -23.3459      1.00000
     12     -23.3326      1.00000
     13     -23.2878      1.00000
     14     -23.2376      1.00000
     15     -23.2108      1.00000
     16     -23.2039      1.00000
     17     -23.1876      1.00000
     18     -23.1580      1.00000
     19     -23.0657      1.00000
     20     -23.0305      1.00000
     21     -22.9928      1.00000
     22     -22.9825      1.00000
     23     -22.9624      1.00000
     24     -22.9410      1.00000
     25     -22.9345      1.00000
     26     -22.9153      1.00000
     27     -22.9058      1.00000
     28     -22.8771      1.00000
     29     -22.8591      1.00000
     30     -22.7051      1.00000
     31     -22.6004      1.00000
     32     -22.5843      1.00000
     33     -22.5491      1.00000
     34     -22.4667      1.00000
     35     -22.4550      1.00000
     36     -22.3769      1.00000
     37     -22.3619      1.00000
     38     -22.3277      1.00000
     39     -22.3036      1.00000
     40     -22.2846      1.00000
     41     -22.2737      1.00000
     42     -22.2674      1.00000
     43     -22.2596      1.00000
     44     -22.2222      1.00000
     45     -22.1938      1.00000
     46     -22.1274      1.00000
     47     -22.1137      1.00000
     48     -21.9629      1.00000
     49     -21.9038      1.00000
     50     -21.8803      1.00000
     51     -21.8631      1.00000
     52     -21.8532      1.00000
     53     -21.8524      1.00000
     54     -21.8457      1.00000
     55     -21.7983      1.00000
     56     -21.7967      1.00000
     57     -21.7748      1.00000
     58     -21.7680      1.00000
     59     -21.7622      1.00000
     60     -21.7539      1.00000
     61     -21.7497      1.00000
     62     -21.7479      1.00000
     63     -21.7430      1.00000
     64     -21.7343      1.00000
     65     -21.7272      1.00000
     66     -21.7199      1.00000
     67     -21.7136      1.00000
     68     -21.7058      1.00000
     69     -21.6717      1.00000
     70     -21.6188      1.00000
     71     -21.4930      1.00000
     72     -21.4848      1.00000
     73     -21.4624      1.00000
     74     -21.4165      1.00000
     75     -21.4063      1.00000
     76     -21.3825      1.00000
     77     -21.3655      1.00000
     78     -21.3490      1.00000
     79     -21.3307      1.00000
     80     -21.3202      1.00000
     81     -21.3030      1.00000
     82     -21.2951      1.00000
     83     -21.2772      1.00000
     84     -21.2624      1.00000
     85     -21.2011      1.00000
     86     -21.1659      1.00000
     87     -21.1024      1.00000
     88     -21.0848      1.00000
     89     -21.0802      1.00000
     90     -21.0741      1.00000
     91     -21.0582      1.00000
     92     -21.0469      1.00000
     93     -21.0360      1.00000
     94     -21.0036      1.00000
     95     -20.9997      1.00000
     96     -20.9883      1.00000
     97     -20.9814      1.00000
     98     -20.9619      1.00000
     99     -20.9607      1.00000
    100     -20.9414      1.00000
    101     -20.9341      1.00000
    102     -20.9273      1.00000
    103     -20.9176      1.00000
    104     -20.9086      1.00000
    105     -20.9032      1.00000
    106     -20.8963      1.00000
    107     -20.8863      1.00000
    108     -20.8734      1.00000
    109     -20.8706      1.00000
    110     -20.8670      1.00000
    111     -20.8608      1.00000
    112     -20.8561      1.00000
    113     -20.8251      1.00000
    114     -20.8162      1.00000
    115     -20.7325      1.00000
    116     -20.7180      1.00000
    117     -20.7116      1.00000
    118     -20.6916      1.00000
    119     -20.6675      1.00000
    120     -20.6588      1.00000
    121     -20.6349      1.00000
    122     -20.5480      1.00000
    123     -20.5428      1.00000
    124     -20.5294      1.00000
    125     -20.5097      1.00000
    126     -20.4962      1.00000
    127     -20.4836      1.00000
    128     -20.4569      1.00000
    129     -13.6559      1.00000
    130     -13.6061      1.00000
    131     -13.5946      1.00000
    132     -13.5892      1.00000
    133     -13.5627      1.00000
    134     -13.5417      1.00000
    135     -13.5353      1.00000
    136     -13.5221      1.00000
    137     -13.5108      1.00000
    138     -13.5100      1.00000
    139     -13.5083      1.00000
    140     -13.4786      1.00000
    141     -13.4684      1.00000
    142     -13.4646      1.00000
    143     -13.4408      1.00000
    144     -13.4398      1.00000
    145     -13.4351      1.00000
    146     -13.4293      1.00000
    147     -13.4134      1.00000
    148     -13.4121      1.00000
    149     -13.4113      1.00000
    150     -13.4105      1.00000
    151     -13.4089      1.00000
    152     -13.4067      1.00000
    153     -13.4001      1.00000
    154     -13.3951      1.00000
    155     -13.3938      1.00000
    156     -13.3825      1.00000
    157     -13.3824      1.00000
    158     -13.3768      1.00000
    159     -13.3758      1.00000
    160     -13.3697      1.00000
    161     -13.3676      1.00000
    162     -13.3653      1.00000
    163     -13.3634      1.00000
    164     -13.3556      1.00000
    165     -13.3550      1.00000
    166     -13.3542      1.00000
    167     -13.3454      1.00000
    168     -13.3417      1.00000
    169     -13.3370      1.00000
    170     -13.3358      1.00000
    171     -13.3355      1.00000
    172     -13.3235      1.00000
    173     -13.3168      1.00000
    174     -13.3013      1.00000
    175     -13.2929      1.00000
    176     -13.2838      1.00000
    177     -11.7513      1.00000
    178     -11.4755      1.00000
    179     -11.4037      1.00000
    180     -11.2897      1.00000
    181     -11.1300      1.00000
    182     -11.0517      1.00000
    183     -10.8972      1.00000
    184     -10.8794      1.00000
    185     -10.7972      1.00000
    186     -10.7481      1.00000
    187     -10.7318      1.00000
    188     -10.6740      1.00000
    189     -10.6175      1.00000
    190     -10.5966      1.00000
    191     -10.5677      1.00000
    192     -10.4717      1.00000
    193     -10.3258      1.00000
    194     -10.1876      1.00000
    195     -10.1445      1.00000
    196     -10.0966      1.00000
    197     -10.0815      1.00000
    198     -10.0098      1.00000
    199     -10.0029      1.00000
    200      -9.9525      1.00000
    201      -9.8753      1.00000
    202      -9.8468      1.00000
    203      -9.8269      1.00000
    204      -9.7600      1.00000
    205      -9.7028      1.00000
    206      -9.6154      1.00000
    207      -9.5151      1.00000
    208      -9.3494      1.00000
    209      -9.2950      1.00000
    210      -9.2165      1.00000
    211      -9.0610      1.00000
    212      -8.9763      1.00000
    213      -8.9111      1.00000
    214      -8.8717      1.00000
    215      -8.8387      1.00000
    216      -8.8248      1.00000
    217      -8.8137      1.00000
    218      -8.7799      1.00000
    219      -8.7552      1.00000
    220      -8.7537      1.00000
    221      -8.6398      1.00000
    222      -8.5632      1.00000
    223      -8.5182      1.00000
    224      -8.4094      1.00000
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    680      10.7552      0.00000
 Fermi energy:        -1.5143266672

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0750      1.00000
      2     -23.7400      1.00000
      3     -23.7113      1.00000
      4     -23.6903      1.00000
      5     -23.6180      1.00000
      6     -23.5902      1.00000
      7     -23.5589      1.00000
      8     -23.5327      1.00000
      9     -23.4780      1.00000
     10     -23.3276      1.00000
     11     -23.3124      1.00000
     12     -23.2804      1.00000
     13     -23.2347      1.00000
     14     -23.2088      1.00000
     15     -23.2029      1.00000
     16     -23.1804      1.00000
     17     -23.1577      1.00000
     18     -23.0843      1.00000
     19     -23.0198      1.00000
     20     -22.9856      1.00000
     21     -22.9740      1.00000
     22     -22.9543      1.00000
     23     -22.9400      1.00000
     24     -22.9302      1.00000
     25     -22.9152      1.00000
     26     -22.9055      1.00000
     27     -22.8771      1.00000
     28     -22.8591      1.00000
     29     -22.7587      1.00000
     30     -22.5876      1.00000
     31     -22.5599      1.00000
     32     -22.5405      1.00000
     33     -22.4665      1.00000
     34     -22.4563      1.00000
     35     -22.3774      1.00000
     36     -22.3592      1.00000
     37     -22.3190      1.00000
     38     -22.3017      1.00000
     39     -22.2796      1.00000
     40     -22.2716      1.00000
     41     -22.2587      1.00000
     42     -22.2487      1.00000
     43     -22.2218      1.00000
     44     -22.1921      1.00000
     45     -22.1181      1.00000
     46     -22.1014      1.00000
     47     -21.9583      1.00000
     48     -21.9006      1.00000
     49     -21.8781      1.00000
     50     -21.8593      1.00000
     51     -21.8511      1.00000
     52     -21.8452      1.00000
     53     -21.7980      1.00000
     54     -21.7966      1.00000
     55     -21.7748      1.00000
     56     -21.7678      1.00000
     57     -21.7623      1.00000
     58     -21.7539      1.00000
     59     -21.7498      1.00000
     60     -21.7487      1.00000
     61     -21.7430      1.00000
     62     -21.7344      1.00000
     63     -21.7276      1.00000
     64     -21.7198      1.00000
     65     -21.7136      1.00000
     66     -21.6733      1.00000
     67     -21.6675      1.00000
     68     -21.5128      1.00000
     69     -21.4994      1.00000
     70     -21.4726      1.00000
     71     -21.4304      1.00000
     72     -21.4154      1.00000
     73     -21.4024      1.00000
     74     -21.3738      1.00000
     75     -21.3581      1.00000
     76     -21.3375      1.00000
     77     -21.3221      1.00000
     78     -21.3062      1.00000
     79     -21.3015      1.00000
     80     -21.2966      1.00000
     81     -21.2770      1.00000
     82     -21.2694      1.00000
     83     -21.2577      1.00000
     84     -21.2372      1.00000
     85     -21.1681      1.00000
     86     -21.1440      1.00000
     87     -21.0881      1.00000
     88     -21.0798      1.00000
     89     -21.0739      1.00000
     90     -21.0648      1.00000
     91     -21.0557      1.00000
     92     -21.0359      1.00000
     93     -21.0029      1.00000
     94     -20.9989      1.00000
     95     -20.9876      1.00000
     96     -20.9815      1.00000
     97     -20.9623      1.00000
     98     -20.9587      1.00000
     99     -20.9551      1.00000
    100     -20.9373      1.00000
    101     -20.9292      1.00000
    102     -20.9210      1.00000
    103     -20.9162      1.00000
    104     -20.9084      1.00000
    105     -20.9005      1.00000
    106     -20.8944      1.00000
    107     -20.8862      1.00000
    108     -20.8734      1.00000
    109     -20.8704      1.00000
    110     -20.8662      1.00000
    111     -20.8606      1.00000
    112     -20.8557      1.00000
    113     -20.8250      1.00000
    114     -20.8162      1.00000
    115     -20.7321      1.00000
    116     -20.7178      1.00000
    117     -20.7115      1.00000
    118     -20.6916      1.00000
    119     -20.6673      1.00000
    120     -20.6587      1.00000
    121     -20.6349      1.00000
    122     -20.5480      1.00000
    123     -20.5427      1.00000
    124     -20.5293      1.00000
    125     -20.5097      1.00000
    126     -20.4962      1.00000
    127     -20.4836      1.00000
    128     -20.4569      1.00000
    129     -13.6559      1.00000
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--------------------------------------------------------------------------------------------------------


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.811  -0.079   0.138  -0.042   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.573   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.048  -0.001  -0.028  -0.005  -0.015  -0.018   0.011
 -0.811  -0.079   0.138   0.833   0.083  -0.126   0.047   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.573   0.013   0.083   0.608  -0.008   0.060   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.126  -0.008   0.584  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.042  -0.055   0.048   0.047   0.060  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.015  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.706
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   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        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.749   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.693   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.293
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.294
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.167
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    543.1519: real time    545.6746
    FORNL :  cpu time      2.2885: real time      2.2991
    STRESS:  cpu time      7.4187: real time      7.4531
    FORCOR:  cpu time      3.6842: real time      3.7013
    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  -14527.54916-13349.61572-14538.32948   289.98122  -263.85098   851.74939
  Hartree  8698.04107  9742.61592  8650.06651   181.09124  -190.41869   692.49737
  E(xc)   -3261.23784 -3257.20163 -3260.40900    -0.92142     0.10566     0.38070
  Local  -10015.99824-12219.31856 -9921.16800  -465.35811   454.41849 -1543.84421
  n-local  -530.20700  -580.37089  -543.82819    13.05268    -2.19622    -4.59418
  augment   652.06320   658.07078   652.02842    -4.10744     0.30729    -0.36999
  Kinetic 19625.35614 19639.25797 19610.69078   -11.35661    12.42237     2.59650
  Fock    -3085.37256 -3082.39486 -3085.08514    -0.08372    -1.03061     0.53658
  -------------------------------------------------------------------------------------
  Total     -47.68400   -51.73661   -38.81372     2.29784     9.75730    -1.04785
  in kB     -25.20771   -27.35008   -20.51851     1.21473     5.15811    -0.55394
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
   0.483E+01 -.395E+01 0.234E+02   -.525E+01 0.433E+01 -.230E+02   0.313E+00 -.277E+00 -.318E+00
   0.204E+01 -.102E+02 0.250E+02   -.237E+01 0.987E+01 -.244E+02   0.241E+00 0.227E+00 -.415E+00
   0.279E+02 -.107E+02 0.321E+02   -.273E+02 0.939E+01 -.315E+02   -.453E+00 0.951E+00 -.439E+00
   0.528E+01 -.799E+01 0.287E+02   -.551E+01 0.765E+01 -.283E+02   0.167E+00 0.255E+00 -.354E+00
   0.388E+01 -.583E+01 0.276E+02   -.416E+01 0.560E+01 -.271E+02   0.214E+00 0.171E+00 -.389E+00
   0.713E+01 -.733E+01 0.236E+02   -.737E+01 0.704E+01 -.231E+02   0.182E+00 0.217E+00 -.349E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.383E+00 -.485E+00
   0.272E+01 -.761E+00 0.186E+02   -.311E+01 0.564E+00 -.184E+02   0.284E+00 0.143E+00 -.201E+00
   -.522E+01 0.145E+02 -.293E+02   0.531E+01 -.139E+02 0.286E+02   -.649E-01 -.467E+00 0.470E+00
   -.677E+01 0.451E+01 -.202E+02   0.696E+01 -.426E+01 0.199E+02   -.138E+00 -.190E+00 0.204E+00
   -.870E+00 -.149E+02 -.382E+02   0.130E+01 0.142E+02 0.372E+02   -.315E+00 0.463E+00 0.777E+00
   -.434E+01 0.546E+01 -.252E+02   0.466E+01 -.519E+01 0.247E+02   -.238E+00 -.196E+00 0.335E+00
   -.292E+01 0.930E+01 -.270E+02   0.336E+01 -.887E+01 0.263E+02   -.324E+00 -.316E+00 0.450E+00
   -.571E+01 0.110E+01 -.325E+02   0.620E+01 -.116E+01 0.325E+02   -.368E+00 0.467E-01 0.155E-01
   -.311E+01 0.550E+01 -.277E+02   0.348E+01 -.527E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.473E+01 0.479E+01 -.278E+02   0.499E+01 -.449E+01 0.273E+02   -.198E+00 -.225E+00 0.323E+00
   -.139E+02 -.147E+01 -.481E+01   0.131E+02 0.127E+01 0.408E+01   0.929E+00 0.215E+00 0.757E+00
   -.107E+02 -.713E+01 -.697E+01   0.992E+01 0.645E+01 0.623E+01   0.797E+00 0.741E+00 0.767E+00
   -.119E+02 -.797E+01 -.530E+01   0.111E+02 0.720E+01 0.447E+01   0.752E+00 0.832E+00 0.866E+00
   -.115E+02 -.883E+01 -.386E+01   0.111E+02 0.822E+01 0.319E+01   0.484E+00 0.668E+00 0.690E+00
   -.116E+02 -.566E+01 -.738E+01   0.108E+02 0.507E+01 0.652E+01   0.788E+00 0.634E+00 0.900E+00
   -.128E+02 -.528E+01 -.535E+01   0.120E+02 0.468E+01 0.461E+01   0.817E+00 0.655E+00 0.764E+00
   -.113E+02 -.821E+01 -.620E+01   0.105E+02 0.758E+01 0.540E+01   0.787E+00 0.688E+00 0.836E+00
   0.121E+02 0.767E+01 0.593E+01   -.114E+02 -.706E+01 -.517E+01   -.793E+00 -.671E+00 -.786E+00
   0.128E+02 0.477E+01 0.525E+01   -.121E+02 -.421E+01 -.447E+01   -.799E+00 -.610E+00 -.807E+00
   0.160E+02 0.950E+01 0.624E+01   -.155E+02 -.776E+01 -.685E+01   -.527E+00 -.186E+01 0.656E+00
   0.119E+02 0.844E+01 0.640E+01   -.112E+02 -.785E+01 -.534E+01   -.741E+00 -.651E+00 -.110E+01
   0.111E+02 0.693E+01 0.400E+01   -.102E+02 -.620E+01 -.336E+01   -.894E+00 -.800E+00 -.662E+00
   0.999E+01 0.158E+01 0.201E+01   -.931E+01 -.972E+00 -.112E+01   -.722E+00 -.664E+00 -.934E+00
   0.125E+02 0.695E+01 0.714E+01   -.115E+02 -.619E+01 -.647E+01   -.975E+00 -.832E+00 -.692E+00
   0.130E+02 0.980E+01 0.263E+01   -.121E+02 -.932E+01 -.172E+01   -.962E+00 -.528E+00 -.940E+00
   -.188E+02 -.148E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.163E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.189E+02 0.178E+02 0.209E+02   -.225E+01 -.727E+00 0.763E+00
   -.219E+02 -.128E+02 -.132E+02   0.244E+02 0.126E+02 0.124E+02   -.239E+01 0.134E+00 0.818E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.603E+01 0.187E+02   -.237E+01 -.656E-01 0.826E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.205E+00 0.635E+00
   -.192E+02 -.139E+02 -.166E+02   0.214E+02 0.143E+02 0.163E+02   -.218E+01 -.462E+00 0.322E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.113E+02 0.161E+02   -.169E+01 -.281E+00 0.576E+00
   -.187E+02 -.968E+01 -.199E+02   0.208E+02 0.991E+01 0.195E+02   -.215E+01 -.228E+00 0.393E+00
   0.251E+02 0.130E+02 0.209E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.766E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.254E+00 -.637E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.215E+01 0.769E+00 -.812E+00
   0.196E+02 0.105E+02 0.176E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.408E+00 -.400E+00
   0.168E+01 0.986E+01 0.196E+02   -.294E+01 -.102E+02 -.188E+02   0.125E+01 0.361E+00 -.818E+00
   0.184E+02 0.129E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.439E+00 -.489E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.200E+01 0.270E+00 -.602E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.215E+01 0.238E+00 -.473E+00
   -.687E+01 0.761E+01 -.212E+02   0.943E+01 -.742E+01 0.186E+02   -.253E+01 -.183E+00 0.257E+01
   0.279E+01 0.212E+01 -.366E+02   -.117E+01 -.243E+01 0.353E+02   -.161E+01 0.314E+00 0.130E+01
   -.804E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.229E+01 -.864E-01 0.265E+01
   -.857E+01 0.815E+01 -.288E+02   0.108E+02 -.826E+01 0.259E+02   -.222E+01 0.102E+00 0.283E+01
   -.769E+01 0.959E+01 -.259E+02   0.994E+01 -.942E+01 0.233E+02   -.222E+01 -.175E+00 0.256E+01
   -.123E+02 0.567E+01 -.288E+02   0.144E+02 -.557E+01 0.260E+02   -.209E+01 -.938E-01 0.275E+01
   -.873E+01 0.838E+01 -.249E+02   0.111E+02 -.830E+01 0.223E+02   -.234E+01 -.824E-01 0.261E+01
   -.867E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.230E+01 -.122E+00 0.248E+01
   0.117E+02 -.125E+02 0.276E+02   -.142E+02 0.128E+02 -.248E+02   0.247E+01 -.193E+00 -.279E+01
   0.833E+01 -.990E+01 0.235E+02   -.107E+02 0.984E+01 -.210E+02   0.234E+01 0.579E-01 -.243E+01
   0.760E+01 -.590E+01 0.287E+02   -.102E+02 0.437E+01 -.247E+02   0.254E+01 0.151E+01 -.396E+01
   0.751E+01 -.862E+01 0.264E+02   -.979E+01 0.843E+01 -.243E+02   0.225E+01 0.191E+00 -.209E+01
   0.236E+01 -.172E+02 0.247E+02   -.455E+01 0.171E+02 -.222E+02   0.216E+01 0.855E-01 -.255E+01
   0.717E+01 -.105E+02 0.223E+02   -.955E+01 0.104E+02 -.197E+02   0.235E+01 0.187E+00 -.260E+01
   0.509E+01 -.626E+01 0.247E+02   -.730E+01 0.592E+01 -.221E+02   0.219E+01 0.334E+00 -.251E+01
   0.748E+01 -.946E+01 0.253E+02   -.977E+01 0.922E+01 -.227E+02   0.225E+01 0.241E+00 -.250E+01
   0.160E+01 -.203E+02 0.547E+01   -.483E+01 0.193E+02 -.484E+01   0.318E+01 0.107E+01 -.630E+00
   -.358E-01 -.882E+01 -.130E+02   -.338E+01 0.687E+01 0.156E+02   0.336E+01 0.191E+01 -.257E+01
   0.315E+01 -.153E+02 -.113E+02   -.621E+01 0.134E+02 0.131E+02   0.301E+01 0.187E+01 -.172E+01
   0.863E+00 -.178E+02 -.132E+02   -.428E+01 0.157E+02 0.153E+02   0.337E+01 0.206E+01 -.204E+01
   -.490E+00 -.180E+02 -.114E+02   -.278E+01 0.160E+02 0.133E+02   0.322E+01 0.195E+01 -.184E+01
   0.183E+01 -.154E+02 -.133E+02   -.489E+01 0.135E+02 0.155E+02   0.300E+01 0.186E+01 -.216E+01
   -.290E+00 -.156E+02 -.109E+02   -.308E+01 0.137E+02 0.129E+02   0.332E+01 0.192E+01 -.192E+01
   0.145E+01 -.166E+02 -.134E+02   -.459E+01 0.147E+02 0.154E+02   0.309E+01 0.185E+01 -.192E+01
   0.113E+01 0.155E+02 0.116E+02   0.208E+01 -.136E+02 -.136E+02   -.316E+01 -.185E+01 0.196E+01
   -.173E+01 0.141E+02 0.118E+02   0.493E+01 -.121E+02 -.137E+02   -.315E+01 -.198E+01 0.189E+01
   0.142E+02 0.263E+02 0.185E+02   -.155E+02 -.258E+02 -.223E+02   0.134E+01 -.499E+00 0.374E+01
   -.187E+01 0.170E+02 0.114E+02   0.513E+01 -.152E+02 -.134E+02   -.320E+01 -.175E+01 0.196E+01
   -.357E+01 0.157E+02 0.124E+02   0.688E+01 -.136E+02 -.145E+02   -.326E+01 -.207E+01 0.198E+01
   -.136E+01 0.136E+02 0.960E+01   0.463E+01 -.117E+02 -.114E+02   -.321E+01 -.191E+01 0.182E+01
   -.488E+01 0.187E+02 0.178E+02   0.813E+01 -.166E+02 -.198E+02   -.320E+01 -.207E+01 0.190E+01
   -.264E+00 0.187E+02 0.120E+02   0.340E+01 -.167E+02 -.138E+02   -.308E+01 -.197E+01 0.177E+01
   0.631E+02 0.693E+02 -.138E+02   -.767E+02 -.838E+02 0.196E+02   0.110E+02 0.118E+02 -.472E+01
   0.639E+02 0.677E+02 -.214E+02   -.764E+02 -.804E+02 0.280E+02   0.102E+02 0.104E+02 -.536E+01
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 -----------------------------------------------------------------------------------------------
   -.122E+01 -.328E+01 0.432E+01   -.366E-12 0.355E-12 0.120E-12   0.165E+01 0.214E+01 -.367E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60801      2.76334      4.92377        -0.000480      0.004929     -0.005629
      1.61522     -1.00535     11.89905        -0.000273     -0.000299      0.001610
      2.01287     10.04341      4.98101        -0.002492      0.002949     -0.000465
     -0.17303      6.50454     11.86916        -0.000686     -0.000733      0.000080
     10.92153      2.64566      4.97665         0.001161     -0.000523      0.000232
      8.94921     -1.00343     11.84964        -0.000237     -0.000628      0.000287
      9.00711     10.07477      5.01876         0.001574      0.001086     -0.000247
      7.11744      6.52753     11.80012         0.000032     -0.001724      0.000254
     -0.09966      1.27843      1.86834         0.001352     -0.000087     -0.000689
     -2.08358     -2.46242      8.83777         0.001019     -0.000937      0.000258
     -1.86355      8.61719      1.82960        -0.000479      0.001644      0.000477
     -3.85031      5.08422      8.78737         0.001143      0.000499     -0.000539
      7.30580      1.25216      1.88755         0.000748     -0.000296     -0.001490
      5.33016     -2.48320      8.89397        -0.000371     -0.004318      0.003165
      5.47631      8.72764      1.87654        -0.000034     -0.000440      0.000185
      3.47547      5.08534      8.79597        -0.000262      0.000195     -0.000374
      1.87459     -5.24939     12.33893         0.001436     -0.001808     -0.000053
      2.03255      5.94799      5.46560        -0.000797     -0.000867     -0.000259
      0.05381      2.30151     12.34069        -0.000597      0.000949     -0.000740
     11.16654     -1.59441      5.45667         0.000345      0.000316     -0.000175
      9.18066     -5.23557     12.34164         0.001168     -0.001956      0.000535
      9.35943      5.93210      5.45965        -0.000106     -0.001059      0.000287
      7.37623      2.28485     12.33962        -0.001043     -0.000863     -0.000438
     -0.29454      5.43625      1.40844        -0.001034      0.000358     -0.001066
     -2.27727      1.81401      8.30100        -0.000620      0.001338      0.003570
     -2.11740     13.01756      1.35937         0.000163      0.001263     -0.000890
     -4.09428      9.29938      8.31253         0.000159      0.000042     -0.000731
      7.02198      5.43817      1.42572        -0.001312     -0.000691      0.001054
      5.04547      1.78309      8.30128        -0.000350     -0.003203     -0.002524
      5.22361     12.95609      1.41668        -0.001011     -0.001543     -0.000256
      3.23983      9.32114      8.29437         0.000645      0.000118      0.000432
      3.83184      5.40925      1.16505        -0.000989     -0.001293      0.001008
      1.84848      1.77452      8.05022        -0.000976      0.001124     -0.000592
      2.02239     12.89957      1.17795         0.000186     -0.000660      0.007255
      0.03744      9.30561      8.02205        -0.003483      0.002401      0.002357
     11.15876      5.38583      1.17395         0.000015     -0.000253      0.000436
      9.18708      1.74349      8.06522         0.001669      0.000021      0.000405
      9.33957     12.91128      1.16891        -0.000317     -0.000010      0.000887
      7.36592      9.24541      8.07522         0.000600      0.000626      0.000399
     -0.32182     -1.49453      5.75417        -0.000229      0.002247     -0.002145
     -2.27225     -5.17033     12.56252         0.000825      0.001326     -0.000451
     -2.09510      5.98148      5.70384        -0.000095      0.002606     -0.000599
     -4.07845      2.33355     12.58033        -0.001756     -0.001097     -0.002350
      7.13301     -1.53955      5.71860         0.003690     -0.001007      0.002193
      5.05762     -5.18138     12.58372         0.000947     -0.000118     -0.000410
      5.22949      5.98241      5.71732         0.000905     -0.001299      0.001119
      3.24499      2.34330     12.58594        -0.001317      0.000976     -0.000042
      3.78788      2.45109      1.03514         0.002584     -0.001482      0.000298
      1.71102     -1.22653      8.04217        -0.002240      0.000544      0.001369
      1.96439      9.92896      1.07300        -0.002541     -0.000242     -0.001477
     -0.02144      6.30325      7.94885         0.005098      0.002633      0.002887
     11.10647      2.40638      1.07910         0.000509     -0.000264     -0.000101
      9.16674     -1.23934      7.97878         0.004242      0.000022      0.002408
      9.30679      9.92676      1.07633         0.000049     -0.000812      0.000099
      7.31737      6.26837      7.95622        -0.000170     -0.001290      0.000369
     -0.23111      1.47401      5.80865         0.008759      0.002969     -0.004306
     -2.21778     -2.19311     12.67144         0.000059     -0.008014     -0.002510
     -2.05889      8.95695      5.81766        -0.005783      0.000088     -0.004036
     -4.01720      5.31187     12.67222        -0.001836     -0.001822     -0.001769
      7.08828      1.44033      5.81692         0.000366      0.000653      0.000707
      5.09800     -2.20248     12.69153         0.003518      0.001990      0.003868
      5.29992      8.96222      5.81170         0.008336     -0.002799     -0.006523
      3.28977      5.32308     12.67545        -0.001952      0.000722      0.000791
      3.62212     -0.15483      2.65458        -0.000702      0.000631      0.001048
      1.63510     -3.85060      9.63505        -0.001393      0.000786      0.000048
      1.82762      7.31641      2.73493        -0.001474     -0.000091     -0.000648
     -0.14798      3.69879      9.61811         0.001094      0.001971     -0.000409
     10.95300     -0.20670      2.74385        -0.000008     -0.000258     -0.000320
      8.97522     -3.85501      9.63135        -0.004050      0.003316      0.003420
      9.16336      7.31204      2.73901         0.000225     -0.000865      0.000583
      7.18210      3.65672      9.62320         0.002272     -0.001362     -0.000476
     -0.09117      4.07194      4.13317        -0.000726      0.001599     -0.001589
     -2.07278      0.42354     11.01439         0.000748      0.000463     -0.001284
     -2.06227     11.53606      4.10067         0.001758      0.004095     -0.000151
     -3.87132      7.92578     11.02082        -0.002806      0.000740     -0.001624
      7.22215      4.05686      4.14937        -0.000138     -0.001609     -0.000025
      5.23695      0.41299     11.02353        -0.000458      0.000307     -0.000150
      5.48067     11.56095      4.12180        -0.000771     -0.000632      0.001841
      3.45012      7.93555     11.01089         0.000473     -0.000719     -0.000146
     -1.82241     -1.98434      5.83866         0.000291     -0.000430     -0.002418
     -3.79659     -5.61603     12.70997         0.001374     -0.000510      0.000897
     -3.62140      5.54596      5.83317         0.001788      0.001357      0.000205
     -5.60552      1.89337     12.71692        -0.000654     -0.002578     -0.002644
      5.61080     -2.03444      5.87046         0.002340      0.002413      0.003231
      3.53715     -5.64186     12.72562         0.001750     -0.001862     -0.000984
      3.69840      5.55239      5.84962        -0.000960      0.000069     -0.000748
      1.71806      1.90659     12.73665        -0.001027     -0.000323      0.001758
      5.35920      5.84908      1.03770        -0.001302     -0.000599      0.001644
      3.38222      2.18021      7.91071         0.002009      0.000552     -0.000905
      3.54704     13.34129      1.06299        -0.002534     -0.001691     -0.000005
      1.57327      9.71614      7.88602         0.002069      0.000950      0.001353
     12.68667      5.82799      1.03192        -0.000162      0.000450     -0.001138
     10.70705      2.19863      7.90600         0.002453      0.001506      0.000081
     10.86547     13.36201      1.02521        -0.001996      0.000481     -0.000250
      8.89101      9.68959      7.93524        -0.000107     -0.001107      0.000486
      3.93071      1.38844      2.25483         0.000641     -0.000486      0.000947
      1.82053     -2.25344      9.27918        -0.004495      0.002209      0.002800
      2.09092      8.88375      2.31080        -0.001728     -0.000630     -0.002538
      0.10235      5.27347      9.20058        -0.001258      0.003017     -0.001718
     11.22011      1.35865      2.31680         0.000188     -0.000142     -0.001181
      9.27343     -2.29207      9.20933         0.003032     -0.001223      0.002047
      9.42396      8.88137      2.31592        -0.000568     -0.000889      0.000214
      7.45075      5.21888      9.18750         0.001094     -0.001600     -0.000528
     -0.35334      2.50564      4.56320        -0.000791      0.003472     -0.000614
     -2.33860     -1.14371     11.43814         0.000396      0.001468     -0.000431
     -2.22811     10.00808      4.55970         0.005243      0.003517      0.001402
     -4.14329      6.36156     11.44433         0.000319     -0.000761     -0.000639
      6.95752      2.49034      4.58483        -0.000002     -0.001562      0.000956
      4.97246     -1.15186     11.45762        -0.002547      0.000161      0.001211
      5.18720     10.00391      4.56594         0.001406     -0.002532      0.000364
      3.18009      6.37020     11.43771        -0.001215      0.000230      0.000206
      5.05333      2.37943      0.09048         0.003652     -0.001044      0.001408
      2.97653     -1.42333      7.07919        -0.000188     -0.001470      0.004192
      3.22166      9.87552      0.10900        -0.002836      0.001004     -0.002237
      1.23960      6.22731      6.98905        -0.000432      0.001866      0.002079
     12.36959      2.32135      0.12133         0.000189     -0.001525     -0.000589
     10.40853     -1.33207      6.99874         0.004395     -0.002121      0.001735
     10.57453      9.84638      0.12422        -0.000385     -0.001578      0.000818
      8.57131      6.20903      6.98679        -0.000026     -0.001398     -0.000326
     -1.48499      1.54626      6.77281        -0.000328      0.001976      0.000256
     -3.47386     -2.12324     13.63793        -0.000760     -0.000529     -0.000211
     -3.31149      9.04120      6.77451         0.000521      0.003710     -0.002546
     -5.28310      5.38451     13.62876        -0.003859     -0.001100     -0.003478
      5.81051      1.46700      6.76247        -0.000215     -0.006405     -0.001577
      3.84126     -2.13608     13.65586        -0.001732     -0.001481      0.001263
      4.03042      9.05856      6.76088        -0.003563     -0.000608      0.002291
      2.02713      5.40589     13.63394        -0.001414     -0.000409      0.002067
      4.83531     -1.09489      2.13025        -0.002384     -0.001477     -0.002278
      2.88565     -4.65460      8.95647         0.000722      0.004537     -0.003810
      3.05834      6.45357      2.11186        -0.002466     -0.001729      0.000474
      1.08772      2.84552      8.97567         0.001468      0.003126     -0.001935
     12.18308     -1.08010      2.12627        -0.001666     -0.002654      0.001340
     10.19638     -4.74234      9.01799         0.001589     -0.001714      0.002264
     10.39940      6.44631      2.11955        -0.000065     -0.000641      0.001036
      8.41816      2.78168      9.02171         0.003683     -0.001701      0.003180
     -1.32135      4.94449      4.74977         0.001079      0.005349     -0.002743
     -3.30737      1.28484     11.63854         0.000807     -0.000293     -0.001380
      0.50052     -2.55024      4.82907        -0.002569      0.002148     -0.001641
     -5.10103      8.80801     11.62784         0.000500     -0.000238     -0.000634
      5.98855      4.92365      4.77202         0.000062     -0.002163      0.001105
      4.00806      1.28912     11.63864        -0.001843      0.000534     -0.000792
      4.27950     12.45953      4.75715        -0.002088     -0.002887      0.002547
      2.22865      8.81372     11.63335         0.002256      0.002286     -0.001745
      3.64393     -0.16645      4.26859        -0.005142     -0.002482     -0.000817
      1.75211     -3.92523     11.22188         0.001570     -0.001844      0.000588
      1.91709      7.27564      4.33515        -0.001085      0.000335     -0.000103
     -0.05423      3.63382     11.21477         0.001825      0.001144     -0.000269
     11.03271     -0.26016      4.34289        -0.002835      0.000259      0.000420
      9.04227     -3.89879     11.22855        -0.000323     -0.001192      0.000584
      9.24427      7.26631      4.33839        -0.000903     -0.001249      0.000278
      7.24707      3.61945     11.22213        -0.001957     -0.000346     -0.000749
     -0.16979      4.10942      2.53489         0.001798      0.000734     -0.001033
     -2.15308      0.47770      9.41643         0.000429     -0.000123     -0.001276
     -1.96359     11.70170      2.54047         0.002878      0.004598      0.002742
     -3.94906      7.96585      9.42231         0.000932     -0.001191      0.000501
      7.13305      4.10532      2.55114        -0.001736     -0.001495      0.001863
      5.15232      0.44910      9.42282        -0.001235     -0.000777     -0.000592
      5.37594     11.61210      2.52718         0.000055     -0.000110      0.001613
      3.35961      7.98892      9.41193         0.001412     -0.000188     -0.000606
      3.67020      3.90273      1.75421         0.001011     -0.001849      0.000195
      1.67064      0.26912      8.65261        -0.001523      0.001418     -0.000148
      1.84197     11.39762      1.77347        -0.001122      0.000498     -0.000065
     -0.15471      7.79667      8.58924        -0.001123      0.003132      0.001784
     11.00282      3.87928      1.76415         0.001351     -0.000831     -0.000104
      9.05758      0.23310      8.65549         0.003702     -0.000324      0.001150
      9.21153     11.40242      1.76172         0.000909     -0.000959      0.000479
      7.20327      7.73627      8.65257        -0.000845     -0.000679     -0.000389
     -0.12648     -0.01207      5.14053         0.000120      0.003178     -0.001713
     -2.11337     -3.66205     11.97386        -0.000344      0.002578      0.000200
     -1.92481      7.49992      5.12736        -0.001102      0.003121     -0.001476
     -3.90788      3.84045     11.99409        -0.001544     -0.001218     -0.002779
      7.21600     -0.03275      5.12533         0.005522     -0.002390      0.001153
      5.20527     -3.67172     11.99585        -0.000835      0.000838      0.000107
      5.39890      7.48976      5.13179         0.001585     -0.000215      0.003270
      3.40151      3.84986     11.99471        -0.002542     -0.001943     -0.000672
      1.31408      4.53958      4.72768         0.000700      0.001482      0.000467
     -0.66958      0.89200     11.61124         0.000755      0.000561     -0.001670
     -0.50004     11.96420      4.63565        -0.000402      0.008629      0.004796
     -2.46466      8.37939     11.62148         0.000114     -0.000946      0.000688
      8.62997      4.52324      4.73524         0.000438     -0.002119      0.000526
      6.64561      0.87973     11.60853        -0.001775     -0.001124     -0.000687
      6.88913     12.01350      4.71568        -0.001807     -0.000617     -0.000275
      4.86095      8.39441     11.59888         0.001732     -0.002293      0.000148
      2.21075     -0.61945      2.08776        -0.002737      0.002076     -0.004153
      0.23976     -4.33156      9.03478        -0.001719     -0.000157      0.001138
      0.41960      6.84844      2.14861        -0.001884      0.000010     -0.000113
     -1.55242      3.22386      9.02968         0.000406     -0.000087      0.000158
      9.54644     -0.67372      2.15388        -0.002906     -0.000432     -0.000700
      7.56645     -4.30369      9.02538         0.000688     -0.000166      0.000022
      7.75711      6.84429      2.15131        -0.001615     -0.001033     -0.000423
      5.78345      3.18784      9.01452         0.004016     -0.001956     -0.004950
      1.17552      1.77219      6.56741        -0.000544      0.001575     -0.000796
     -0.81834     -1.88361     13.44300        -0.000224     -0.000734      0.001105
     -0.65769      9.36303      6.53618         0.002134     -0.000687     -0.000295
     -2.62827      5.62720     13.45890        -0.003301     -0.003415     -0.001951
      8.47545      1.75618      6.59811        -0.000916      0.000648      0.001095
      6.49979     -1.89531     13.45711        -0.002938     -0.000600     -0.000945
      6.69106      9.27246      6.58973        -0.000723     -0.000759      0.001289
      4.68456      5.62928     13.45412        -0.001829     -0.000636      0.000413
      2.38755      2.12654      0.28113         0.003525     -0.000373     -0.001722
      0.33586     -1.52591      7.23782        -0.001020      0.003155     -0.001074
      0.56423      9.61546      0.30783        -0.002426      0.000521     -0.001522
     -1.41486      5.96466      7.18132        -0.000862      0.003686     -0.002220
      9.70939      2.10427      0.30495         0.001062      0.000180     -0.000687
      7.77347     -1.54849      7.20343         0.005156     -0.001785      0.001146
      7.90995      9.62649      0.30255        -0.000269      0.000106     -0.000658
      5.91400      5.95783      7.19421        -0.000376     -0.002962      0.001401
      3.93231     -1.40763      5.54411         0.002013      0.004950      0.005596
 -----------------------------------------------------------------------------------
    total drift:                                0.002804      0.006975      0.068121


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80837483 eV

  energy  without entropy=    -2095.80837483  energy(sigma->0) =    -2095.80837483

 d Force = 0.2826158E-04[ 0.192E-04, 0.374E-04]  d Energy = 0.2792512E-04 0.336E-06
 d Force =-0.2876543E-01[-0.288E-01,-0.288E-01]  d Ewald  =-0.2876550E-01 0.663E-07


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


    POTLOK:  cpu time      7.6131: real time      7.6494


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.113E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0369
 eigenvalue spectrum of G is  7.4766  0.1975  0.1975  0.2763


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


    WAVPRE:  cpu time      0.1466: real time      0.1973
    FEWALD:  cpu time      0.2954: real time      0.2969

 real space projection operators:
  total allocation   :      20741.74 KBytes
  max/ min on nodes  :       1240.52        469.61

    ORTHCH:  cpu time      3.4855: real time      3.5041
    POTLOK:  cpu time      7.3665: real time      7.4043
    EDDIAG:  cpu time    313.6800: real time    315.2442
    CHARGE:  cpu time      0.1654: real time      0.1662
 writing wavefunctions
     LOOP+:  cpu time   4608.8754: real time   4638.1203


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.1800: real time      0.1810
    SETDIJ:  cpu time      2.6809: real time      2.6939
    TRIAL :  cpu time    282.3953: real time    283.8007
    CORREC:  cpu time    298.3227: real time    299.7502
    CHARGE:  cpu time      0.1644: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time    583.7568: real time    586.6047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6069724E-03  (-0.5250073E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134527 magnetization       3.8416493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83163057
  -Hartree energ DENC   =    -27090.72112160
  -exchange      EXHF   =      4801.95593422
  -V(xc)+E(xc)   XCENC  =      1967.21879705
  PAW double counting   =    319003.73410130  -318126.21040126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73116547
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80776723 eV

  energy without entropy =    -2095.80776723  energy(sigma->0) =    -2095.80776723
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1995: real time      0.2006
    SETDIJ:  cpu time      2.6733: real time      2.6848
    TRIAL :  cpu time    277.4643: real time    278.8161
    CORREC:  cpu time    278.9270: real time    280.2180
    CHARGE:  cpu time      0.1636: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time    559.4286: real time    562.1035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5250170E-03  (-0.9905712E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134740 magnetization       3.8416475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83163057
  -Hartree energ DENC   =    -27090.71932976
  -exchange      EXHF   =      4801.95541788
  -V(xc)+E(xc)   XCENC  =      1967.21859534
  PAW double counting   =    319003.14639648  -318125.62297295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73248776
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80829225 eV

  energy without entropy =    -2095.80829225  energy(sigma->0) =    -2095.80829225
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1828: real time      0.1837
    SETDIJ:  cpu time      2.6740: real time      2.6852
    TRIAL :  cpu time    277.1354: real time    278.4529
    CORREC:  cpu time    326.1872: real time    327.7680
    CHARGE:  cpu time      1.2736: real time      1.2801
    --------------------------------------------
      LOOP:  cpu time    607.4542: real time    610.3830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9905636E-04  (-0.1903953E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134796 magnetization       3.8416570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83163057
  -Hartree energ DENC   =    -27090.72730052
  -exchange      EXHF   =      4801.95608069
  -V(xc)+E(xc)   XCENC  =      1967.21888513
  PAW double counting   =    319003.79722382  -318126.27338031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72598863
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80839130 eV

  energy without entropy =    -2095.80839130  energy(sigma->0) =    -2095.80839130
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3543: real time      0.3560
    SETDIJ:  cpu time      2.6884: real time      2.6998
    TRIAL :  cpu time    274.6081: real time    275.8608
    CORREC:  cpu time    275.6053: real time    276.8553
    CHARGE:  cpu time      0.1628: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time    553.4967: real time    556.0163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1903813E-04  (-0.4449841E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134744 magnetization       3.8416602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83163057
  -Hartree energ DENC   =    -27090.72556973
  -exchange      EXHF   =      4801.95601354
  -V(xc)+E(xc)   XCENC  =      1967.21883736
  PAW double counting   =    319003.83238363  -318126.30864037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72752330
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80841034 eV

  energy without entropy =    -2095.80841034  energy(sigma->0) =    -2095.80841034
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1824: real time      0.1834
    SETDIJ:  cpu time      2.6761: real time      2.6870
    TRIAL :  cpu time    274.8245: real time    276.1026
    CORREC:  cpu time    275.9196: real time    277.2055
    CHARGE:  cpu time      0.1632: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time    553.7668: real time    556.3563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4449375E-05  (-0.1261210E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134715 magnetization       3.8416587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83163057
  -Hartree energ DENC   =    -27090.72505884
  -exchange      EXHF   =      4801.95601142
  -V(xc)+E(xc)   XCENC  =      1967.21881995
  PAW double counting   =    319003.64243179  -318126.11869831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72800932
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80841479 eV

  energy without entropy =    -2095.80841479  energy(sigma->0) =    -2095.80841479
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1902: real time      0.1911
    SETDIJ:  cpu time      2.6771: real time      2.6887
    TRIAL :  cpu time    328.8311: real time    330.4511
    CORREC:  cpu time    360.7000: real time    362.4909
    CHARGE:  cpu time      1.2822: real time      1.2882
    --------------------------------------------
      LOOP:  cpu time    693.6922: real time    697.1245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262279E-05  (-0.4061987E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134742 magnetization       3.8416570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83163057
  -Hartree energ DENC   =    -27090.72530145
  -exchange      EXHF   =      4801.95606710
  -V(xc)+E(xc)   XCENC  =      1967.21883308
  PAW double counting   =    319003.57056593  -318126.04679714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72787209
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80841605 eV

  energy without entropy =    -2095.80841605  energy(sigma->0) =    -2095.80841605
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1984: real time      0.1995
    SETDIJ:  cpu time      2.6748: real time      2.6862
    TRIAL :  cpu time    274.8204: real time    276.3742
    CORREC:  cpu time    277.0520: real time    278.2932
    EDDIAG:  cpu time    273.5321: real time    274.7547
    CHARGE:  cpu time      0.1696: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    828.4977: real time    832.5412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4062931E-06  (-0.1586464E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134759 magnetization       3.8416567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.83163057
  -Hartree energ DENC   =    -27090.72530259
  -exchange      EXHF   =      4801.95613037
  -V(xc)+E(xc)   XCENC  =      1967.21883788
  PAW double counting   =    319003.63010119  -318126.10634240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72789258
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80841646 eV

  energy without entropy =    -2095.80841646  energy(sigma->0) =    -2095.80841646
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9376


 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  -5.2627       2  -5.0760       3  -5.3614       4  -5.0954       5  -5.1315
       6  -5.1141       7  -5.2076       8  -5.1454       9  -5.1564      10  -5.1597
      11  -5.3119      12  -5.0883      13  -5.1558      14  -5.2598      15  -5.1188
      16  -5.1332      17 -70.6348      18 -70.7549      19 -70.6935      20 -70.7531
      21 -70.7030      22 -70.7089      23 -70.6913      24 -70.7331      25 -70.6868
      26 -71.1065      27 -70.7612      28 -70.6997      29 -70.7414      30 -70.7497
      31 -70.8150      32 -81.9549      33 -82.0561      34 -82.0767      35 -82.1315
      36 -81.9645      37 -81.9642      38 -82.0104      39 -82.0024      40 -82.3104
      41 -81.9622      42 -82.0268      43 -81.9473      44 -82.1579      45 -81.9407
      46 -81.9854      47 -81.9337      48 -81.9597      49 -82.2704      50 -81.9811
      51 -81.9924      52 -81.9487      53 -81.9770      54 -81.9610      55 -81.9448
      56 -82.0238      57 -81.9417      58 -82.3297      59 -82.0039      60 -82.0498
      61 -81.9293      62 -82.0433      63 -81.9360      64 -81.9670      65 -81.6658
      66 -81.6533      67 -81.6210      68 -81.6212      69 -81.6486      70 -81.6148
      71 -81.5887      72 -81.6497      73 -81.5609      74 -82.9751      75 -81.6099
      76 -81.6338      77 -81.5979      78 -81.7031      79 -81.5998      80 -63.5652
      81 -63.3884      82 -63.4129      83 -63.3858      84 -64.0386      85 -63.3797
      86 -63.4308      87 -63.3538      88 -63.3866      89 -63.4460      90 -63.4531
      91 -63.5142      92 -63.4148      93 -63.3729      94 -63.5553      95 -63.4433
      96 -64.4191      97 -64.3851      98 -64.2646      99 -64.2251     100 -64.2223
     101 -64.2657     102 -64.2293     103 -64.2043     104 -64.2710     105 -64.1866
     106 -65.1198     107 -64.2331     108 -64.2681     109 -64.2072     110 -64.3390
     111 -64.2025     112 -63.3066     113 -64.1668     114 -63.3013     115 -63.3253
     116 -63.3056     117 -63.3547     118 -63.3039     119 -63.2951     120 -63.3274
     121 -63.2997     122 -63.5102     123 -63.4578     124 -63.4102     125 -63.2678
     126 -63.4181     127 -63.2910     128 -64.3795     129 -64.2230     130 -64.1297
     131 -64.1524     132 -64.1294     133 -64.1498     134 -64.1186     135 -64.0879
     136 -64.1516     137 -64.0709     138 -65.0122     139 -64.1092     140 -64.1355
     141 -64.0803     142 -64.2879     143 -64.0872     144 -64.0097     145 -63.0762
     146 -63.1533     147 -63.0579     148 -63.1089     149 -63.0749     150 -63.0932
     151 -63.0503     152 -63.1110     153 -63.0333     154 -64.3080     155 -63.0863
     156 -63.0818     157 -63.0874     158 -63.1497     159 -63.0942     160 -64.1403
     161 -64.3408     162 -64.1973     163 -64.1872     164 -64.1024     165 -64.1364
     166 -64.1474     167 -64.1290     168 -64.3150     169 -64.1021     170 -64.3142
     171 -64.1252     172 -64.2764     173 -64.1016     174 -64.1603     175 -64.0772
     176 -63.1198     177 -63.0211     178 -66.9579     179 -63.0751     180 -63.0780
     181 -63.0451     182 -63.1680     183 -63.0589     184 -63.4326     185 -63.1369
     186 -63.1196     187 -63.0474     188 -63.0751     189 -63.1412     190 -63.0570
     191 -63.0818     192 -64.2687     193 -64.1884     194 -64.4629     195 -64.2673
     196 -64.2410     197 -64.1695     198 -64.2870     199 -64.2007     200 -64.2135
     201 -64.5243     202 -64.2073     203 -64.2124     204 -64.1873     205 -64.3167
     206 -64.1820     207 -64.1942     208 -42.8631



 E-fermi :  -1.5155     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5154668627

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7546      1.00000
      2     -23.8544      1.00000
      3     -23.7343      1.00000
      4     -23.7225      1.00000
      5     -23.6976      1.00000
      6     -23.6180      1.00000
      7     -23.5655      1.00000
      8     -23.5338      1.00000
      9     -23.4841      1.00000
     10     -23.4754      1.00000
     11     -23.3460      1.00000
     12     -23.3327      1.00000
     13     -23.2878      1.00000
     14     -23.2376      1.00000
     15     -23.2109      1.00000
     16     -23.2040      1.00000
     17     -23.1878      1.00000
     18     -23.1580      1.00000
     19     -23.0657      1.00000
     20     -23.0304      1.00000
     21     -22.9927      1.00000
     22     -22.9825      1.00000
     23     -22.9624      1.00000
     24     -22.9410      1.00000
     25     -22.9345      1.00000
     26     -22.9153      1.00000
     27     -22.9060      1.00000
     28     -22.8772      1.00000
     29     -22.8592      1.00000
     30     -22.7051      1.00000
     31     -22.6005      1.00000
     32     -22.5843      1.00000
     33     -22.5492      1.00000
     34     -22.4668      1.00000
     35     -22.4550      1.00000
     36     -22.3768      1.00000
     37     -22.3618      1.00000
     38     -22.3278      1.00000
     39     -22.3036      1.00000
     40     -22.2847      1.00000
     41     -22.2737      1.00000
     42     -22.2673      1.00000
     43     -22.2596      1.00000
     44     -22.2223      1.00000
     45     -22.1938      1.00000
     46     -22.1274      1.00000
     47     -22.1138      1.00000
     48     -21.9630      1.00000
     49     -21.9037      1.00000
     50     -21.8805      1.00000
     51     -21.8631      1.00000
     52     -21.8532      1.00000
     53     -21.8525      1.00000
     54     -21.8457      1.00000
     55     -21.7980      1.00000
     56     -21.7967      1.00000
     57     -21.7750      1.00000
     58     -21.7678      1.00000
     59     -21.7624      1.00000
     60     -21.7541      1.00000
     61     -21.7499      1.00000
     62     -21.7480      1.00000
     63     -21.7430      1.00000
     64     -21.7345      1.00000
     65     -21.7271      1.00000
     66     -21.7198      1.00000
     67     -21.7137      1.00000
     68     -21.7060      1.00000
     69     -21.6718      1.00000
     70     -21.6188      1.00000
     71     -21.4930      1.00000
     72     -21.4848      1.00000
     73     -21.4624      1.00000
     74     -21.4165      1.00000
     75     -21.4061      1.00000
     76     -21.3825      1.00000
     77     -21.3654      1.00000
     78     -21.3490      1.00000
     79     -21.3306      1.00000
     80     -21.3202      1.00000
     81     -21.3029      1.00000
     82     -21.2951      1.00000
     83     -21.2772      1.00000
     84     -21.2622      1.00000
     85     -21.2010      1.00000
     86     -21.1658      1.00000
     87     -21.1023      1.00000
     88     -21.0848      1.00000
     89     -21.0802      1.00000
     90     -21.0740      1.00000
     91     -21.0580      1.00000
     92     -21.0468      1.00000
     93     -21.0359      1.00000
     94     -21.0037      1.00000
     95     -20.9997      1.00000
     96     -20.9882      1.00000
     97     -20.9813      1.00000
     98     -20.9619      1.00000
     99     -20.9605      1.00000
    100     -20.9412      1.00000
    101     -20.9341      1.00000
    102     -20.9274      1.00000
    103     -20.9177      1.00000
    104     -20.9085      1.00000
    105     -20.9031      1.00000
    106     -20.8963      1.00000
    107     -20.8864      1.00000
    108     -20.8733      1.00000
    109     -20.8705      1.00000
    110     -20.8671      1.00000
    111     -20.8608      1.00000
    112     -20.8561      1.00000
    113     -20.8249      1.00000
    114     -20.8162      1.00000
    115     -20.7324      1.00000
    116     -20.7181      1.00000
    117     -20.7117      1.00000
    118     -20.6916      1.00000
    119     -20.6674      1.00000
    120     -20.6588      1.00000
    121     -20.6347      1.00000
    122     -20.5481      1.00000
    123     -20.5427      1.00000
    124     -20.5294      1.00000
    125     -20.5097      1.00000
    126     -20.4964      1.00000
    127     -20.4834      1.00000
    128     -20.4568      1.00000
    129     -13.6557      1.00000
    130     -13.6059      1.00000
    131     -13.5948      1.00000
    132     -13.5889      1.00000
    133     -13.5629      1.00000
    134     -13.5416      1.00000
    135     -13.5356      1.00000
    136     -13.5223      1.00000
    137     -13.5110      1.00000
    138     -13.5099      1.00000
    139     -13.5087      1.00000
    140     -13.4789      1.00000
    141     -13.4686      1.00000
    142     -13.4645      1.00000
    143     -13.4409      1.00000
    144     -13.4398      1.00000
    145     -13.4353      1.00000
    146     -13.4292      1.00000
    147     -13.4134      1.00000
    148     -13.4122      1.00000
    149     -13.4114      1.00000
    150     -13.4105      1.00000
    151     -13.4091      1.00000
    152     -13.4069      1.00000
    153     -13.4002      1.00000
    154     -13.3951      1.00000
    155     -13.3937      1.00000
    156     -13.3825      1.00000
    157     -13.3824      1.00000
    158     -13.3767      1.00000
    159     -13.3758      1.00000
    160     -13.3698      1.00000
    161     -13.3675      1.00000
    162     -13.3653      1.00000
    163     -13.3634      1.00000
    164     -13.3556      1.00000
    165     -13.3551      1.00000
    166     -13.3541      1.00000
    167     -13.3453      1.00000
    168     -13.3416      1.00000
    169     -13.3369      1.00000
    170     -13.3358      1.00000
    171     -13.3356      1.00000
    172     -13.3235      1.00000
    173     -13.3167      1.00000
    174     -13.3012      1.00000
    175     -13.2929      1.00000
    176     -13.2837      1.00000
    177     -11.7514      1.00000
    178     -11.4756      1.00000
    179     -11.4037      1.00000
    180     -11.2898      1.00000
    181     -11.1302      1.00000
    182     -11.0516      1.00000
    183     -10.8971      1.00000
    184     -10.8794      1.00000
    185     -10.7974      1.00000
    186     -10.7481      1.00000
    187     -10.7319      1.00000
    188     -10.6740      1.00000
    189     -10.6176      1.00000
    190     -10.5967      1.00000
    191     -10.5678      1.00000
    192     -10.4718      1.00000
    193     -10.3259      1.00000
    194     -10.1876      1.00000
    195     -10.1446      1.00000
    196     -10.0966      1.00000
    197     -10.0815      1.00000
    198     -10.0099      1.00000
    199     -10.0029      1.00000
    200      -9.9525      1.00000
    201      -9.8755      1.00000
    202      -9.8468      1.00000
    203      -9.8269      1.00000
    204      -9.7601      1.00000
    205      -9.7029      1.00000
    206      -9.6156      1.00000
    207      -9.5152      1.00000
    208      -9.3494      1.00000
    209      -9.2952      1.00000
    210      -9.2166      1.00000
    211      -9.0610      1.00000
    212      -8.9763      1.00000
    213      -8.9111      1.00000
    214      -8.8717      1.00000
    215      -8.8387      1.00000
    216      -8.8249      1.00000
    217      -8.8136      1.00000
    218      -8.7800      1.00000
    219      -8.7552      1.00000
    220      -8.7537      1.00000
    221      -8.6398      1.00000
    222      -8.5633      1.00000
    223      -8.5182      1.00000
    224      -8.4094      1.00000
    225      -8.3653      1.00000
    226      -8.2505      1.00000
    227      -8.2270      1.00000
    228      -8.1771      1.00000
    229      -8.1351      1.00000
    230      -8.0739      1.00000
    231      -8.0163      1.00000
    232      -7.9761      1.00000
    233      -7.9619      1.00000
    234      -7.9253      1.00000
    235      -7.9078      1.00000
    236      -7.8982      1.00000
    237      -7.8901      1.00000
    238      -7.8639      1.00000
    239      -7.8491      1.00000
    240      -7.8191      1.00000
    241      -7.8112      1.00000
    242      -7.8085      1.00000
    243      -7.7838      1.00000
    244      -7.7510      1.00000
    245      -7.7299      1.00000
    246      -7.7083      1.00000
    247      -7.6850      1.00000
    248      -7.6608      1.00000
    249      -7.6522      1.00000
    250      -7.6340      1.00000
    251      -7.5712      1.00000
    252      -7.5189      1.00000
    253      -7.5067      1.00000
    254      -7.4952      1.00000
    255      -7.4743      1.00000
    256      -7.4397      1.00000
    257      -7.4319      1.00000
    258      -7.3837      1.00000
    259      -7.3493      1.00000
    260      -7.3143      1.00000
    261      -7.2909      1.00000
    262      -7.2581      1.00000
    263      -7.0107      1.00000
    264      -6.8934      1.00000
    265      -6.8661      1.00000
    266      -6.8262      1.00000
    267      -6.7729      1.00000
    268      -6.7616      1.00000
    269      -6.7425      1.00000
    270      -6.7381      1.00000
    271      -6.7049      1.00000
    272      -6.7000      1.00000
    273      -6.6928      1.00000
    274      -6.6760      1.00000
    275      -6.6462      1.00000
    276      -6.6277      1.00000
    277      -6.6012      1.00000
    278      -6.5834      1.00000
    279      -6.5699      1.00000
    280      -6.5357      1.00000
    281      -6.5231      1.00000
    282      -6.5016      1.00000
    283      -6.4681      1.00000
    284      -6.4401      1.00000
    285      -6.4247      1.00000
    286      -6.3751      1.00000
    287      -6.3664      1.00000
    288      -6.3651      1.00000
    289      -6.3469      1.00000
    290      -6.3367      1.00000
    291      -6.3115      1.00000
    292      -6.2819      1.00000
    293      -6.2673      1.00000
    294      -6.2440      1.00000
    295      -6.2317      1.00000
    296      -6.2106      1.00000
    297      -6.2022      1.00000
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    679      10.7281      0.00000
    680      10.7533      0.00000
 Fermi energy:        -1.5154668627

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0752      1.00000
      2     -23.7401      1.00000
      3     -23.7113      1.00000
      4     -23.6904      1.00000
      5     -23.6181      1.00000
      6     -23.5901      1.00000
      7     -23.5588      1.00000
      8     -23.5328      1.00000
      9     -23.4781      1.00000
     10     -23.3277      1.00000
     11     -23.3125      1.00000
     12     -23.2804      1.00000
     13     -23.2347      1.00000
     14     -23.2089      1.00000
     15     -23.2029      1.00000
     16     -23.1805      1.00000
     17     -23.1577      1.00000
     18     -23.0843      1.00000
     19     -23.0197      1.00000
     20     -22.9855      1.00000
     21     -22.9740      1.00000
     22     -22.9543      1.00000
     23     -22.9400      1.00000
     24     -22.9302      1.00000
     25     -22.9152      1.00000
     26     -22.9057      1.00000
     27     -22.8772      1.00000
     28     -22.8591      1.00000
     29     -22.7587      1.00000
     30     -22.5877      1.00000
     31     -22.5599      1.00000
     32     -22.5405      1.00000
     33     -22.4665      1.00000
     34     -22.4563      1.00000
     35     -22.3774      1.00000
     36     -22.3592      1.00000
     37     -22.3190      1.00000
     38     -22.3016      1.00000
     39     -22.2797      1.00000
     40     -22.2716      1.00000
     41     -22.2586      1.00000
     42     -22.2487      1.00000
     43     -22.2219      1.00000
     44     -22.1921      1.00000
     45     -22.1181      1.00000
     46     -22.1015      1.00000
     47     -21.9584      1.00000
     48     -21.9004      1.00000
     49     -21.8783      1.00000
     50     -21.8592      1.00000
     51     -21.8511      1.00000
     52     -21.8452      1.00000
     53     -21.7977      1.00000
     54     -21.7967      1.00000
     55     -21.7750      1.00000
     56     -21.7676      1.00000
     57     -21.7625      1.00000
     58     -21.7541      1.00000
     59     -21.7500      1.00000
     60     -21.7488      1.00000
     61     -21.7430      1.00000
     62     -21.7345      1.00000
     63     -21.7275      1.00000
     64     -21.7197      1.00000
     65     -21.7137      1.00000
     66     -21.6732      1.00000
     67     -21.6675      1.00000
     68     -21.5128      1.00000
     69     -21.4995      1.00000
     70     -21.4727      1.00000
     71     -21.4302      1.00000
     72     -21.4154      1.00000
     73     -21.4023      1.00000
     74     -21.3738      1.00000
     75     -21.3581      1.00000
     76     -21.3375      1.00000
     77     -21.3221      1.00000
     78     -21.3062      1.00000
     79     -21.3014      1.00000
     80     -21.2965      1.00000
     81     -21.2770      1.00000
     82     -21.2693      1.00000
     83     -21.2576      1.00000
     84     -21.2372      1.00000
     85     -21.1680      1.00000
     86     -21.1439      1.00000
     87     -21.0880      1.00000
     88     -21.0799      1.00000
     89     -21.0739      1.00000
     90     -21.0647      1.00000
     91     -21.0555      1.00000
     92     -21.0358      1.00000
     93     -21.0029      1.00000
     94     -20.9989      1.00000
     95     -20.9874      1.00000
     96     -20.9815      1.00000
     97     -20.9622      1.00000
     98     -20.9586      1.00000
     99     -20.9551      1.00000
    100     -20.9372      1.00000
    101     -20.9293      1.00000
    102     -20.9210      1.00000
    103     -20.9162      1.00000
    104     -20.9083      1.00000
    105     -20.9005      1.00000
    106     -20.8943      1.00000
    107     -20.8863      1.00000
    108     -20.8732      1.00000
    109     -20.8703      1.00000
    110     -20.8662      1.00000
    111     -20.8605      1.00000
    112     -20.8557      1.00000
    113     -20.8248      1.00000
    114     -20.8161      1.00000
    115     -20.7320      1.00000
    116     -20.7179      1.00000
    117     -20.7116      1.00000
    118     -20.6915      1.00000
    119     -20.6673      1.00000
    120     -20.6588      1.00000
    121     -20.6347      1.00000
    122     -20.5481      1.00000
    123     -20.5426      1.00000
    124     -20.5293      1.00000
    125     -20.5097      1.00000
    126     -20.4964      1.00000
    127     -20.4834      1.00000
    128     -20.4568      1.00000
    129     -13.6556      1.00000
    130     -13.6056      1.00000
    131     -13.5948      1.00000
    132     -13.5882      1.00000
    133     -13.5629      1.00000
    134     -13.5413      1.00000
    135     -13.5347      1.00000
    136     -13.5222      1.00000
    137     -13.5110      1.00000
    138     -13.5095      1.00000
    139     -13.5085      1.00000
    140     -13.4776      1.00000
    141     -13.4686      1.00000
    142     -13.4646      1.00000
    143     -13.4409      1.00000
    144     -13.4398      1.00000
    145     -13.4353      1.00000
    146     -13.4292      1.00000
    147     -13.4134      1.00000
    148     -13.4122      1.00000
    149     -13.4114      1.00000
    150     -13.4105      1.00000
    151     -13.4091      1.00000
    152     -13.4068      1.00000
    153     -13.4002      1.00000
    154     -13.3951      1.00000
    155     -13.3937      1.00000
    156     -13.3825      1.00000
    157     -13.3824      1.00000
    158     -13.3767      1.00000
    159     -13.3758      1.00000
    160     -13.3698      1.00000
    161     -13.3675      1.00000
    162     -13.3653      1.00000
    163     -13.3634      1.00000
    164     -13.3555      1.00000
    165     -13.3551      1.00000
    166     -13.3541      1.00000
    167     -13.3453      1.00000
    168     -13.3416      1.00000
    169     -13.3369      1.00000
    170     -13.3357      1.00000
    171     -13.3356      1.00000
    172     -13.3235      1.00000
    173     -13.3167      1.00000
    174     -13.3012      1.00000
    175     -13.2929      1.00000
    176     -13.2837      1.00000
    177     -11.7062      1.00000
    178     -11.4481      1.00000
    179     -11.3780      1.00000
    180     -11.2799      1.00000
    181     -11.0593      1.00000
    182     -10.9936      1.00000
    183     -10.8781      1.00000
    184     -10.8411      1.00000
    185     -10.7472      1.00000
    186     -10.7443      1.00000
    187     -10.6857      1.00000
    188     -10.6467      1.00000
    189     -10.6033      1.00000
    190     -10.5821      1.00000
    191     -10.5434      1.00000
    192     -10.4496      1.00000
    193     -10.2141      1.00000
    194     -10.1358      1.00000
    195     -10.1037      1.00000
    196     -10.0435      1.00000
    197     -10.0100      1.00000
    198      -9.9845      1.00000
    199      -9.9483      1.00000
    200      -9.8699      1.00000
    201      -9.8483      1.00000
    202      -9.7986      1.00000
    203      -9.7573      1.00000
    204      -9.7002      1.00000
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--------------------------------------------------------------------------------------------------------


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.811  -0.079   0.138  -0.042   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.573   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.048  -0.001  -0.028  -0.005  -0.015  -0.018   0.011
 -0.811  -0.079   0.138   0.833   0.083  -0.126   0.047   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.573   0.013   0.083   0.608  -0.008   0.060   0.003   0.005  -0.019   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.126  -0.008   0.584  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.042  -0.055   0.048   0.047   0.060  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.015  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.693   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.294
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.168
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143        0.000  -0.000   0.000  -0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    514.5761: real time    516.7957
    FORNL :  cpu time      0.7816: real time      0.7850
    STRESS:  cpu time      2.3627: real time      2.3730
    FORCOR:  cpu time      0.1962: real time      0.1970
    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  -14527.63382-13349.51224-14538.34740   289.91448  -263.87432   851.79666
  Hartree  8698.04752  9742.61323  8650.06484   181.06591  -190.41096   692.50584
  E(xc)   -3261.23749 -3257.20215 -3260.40897    -0.92138     0.10572     0.38062
  Local  -10015.93202-12219.40337 -9921.15090  -465.26883   454.42917 -1543.89783
  n-local  -530.21298  -580.36879  -543.83382    13.04685    -2.20109    -4.58684
  augment   652.06458   658.07015   652.02909    -4.10713     0.30761    -0.36988
  Kinetic 19625.36540 19639.24923 19610.69032   -11.35147    12.42780     2.59210
  Fock    -3085.37621 -3082.39487 -3085.08615    -0.08414    -1.03031     0.53561
  -------------------------------------------------------------------------------------
  Total     -47.69464   -51.72843   -38.82261     2.29428     9.75363    -1.04372
  in kB     -25.21333   -27.34575   -20.52321     1.21285     5.15617    -0.55175
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
   0.482E+01 -.393E+01 0.234E+02   -.525E+01 0.431E+01 -.230E+02   0.313E+00 -.278E+00 -.317E+00
   0.204E+01 -.102E+02 0.250E+02   -.237E+01 0.987E+01 -.244E+02   0.241E+00 0.227E+00 -.415E+00
   0.279E+02 -.107E+02 0.321E+02   -.273E+02 0.938E+01 -.315E+02   -.453E+00 0.951E+00 -.440E+00
   0.528E+01 -.800E+01 0.287E+02   -.550E+01 0.765E+01 -.282E+02   0.167E+00 0.255E+00 -.354E+00
   0.388E+01 -.583E+01 0.276E+02   -.416E+01 0.560E+01 -.271E+02   0.214E+00 0.171E+00 -.389E+00
   0.713E+01 -.733E+01 0.236E+02   -.738E+01 0.704E+01 -.231E+02   0.181E+00 0.217E+00 -.349E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.383E+00 -.485E+00
   0.273E+01 -.762E+00 0.186E+02   -.312E+01 0.565E+00 -.184E+02   0.283E+00 0.143E+00 -.201E+00
   -.521E+01 0.145E+02 -.293E+02   0.530E+01 -.139E+02 0.286E+02   -.650E-01 -.466E+00 0.470E+00
   -.678E+01 0.452E+01 -.202E+02   0.697E+01 -.426E+01 0.199E+02   -.137E+00 -.190E+00 0.204E+00
   -.865E+00 -.149E+02 -.382E+02   0.129E+01 0.143E+02 0.372E+02   -.315E+00 0.463E+00 0.777E+00
   -.434E+01 0.545E+01 -.252E+02   0.466E+01 -.519E+01 0.247E+02   -.238E+00 -.196E+00 0.335E+00
   -.292E+01 0.931E+01 -.270E+02   0.336E+01 -.888E+01 0.264E+02   -.324E+00 -.316E+00 0.450E+00
   -.571E+01 0.108E+01 -.325E+02   0.621E+01 -.114E+01 0.325E+02   -.368E+00 0.470E-01 0.157E-01
   -.310E+01 0.550E+01 -.277E+02   0.347E+01 -.527E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.473E+01 0.480E+01 -.278E+02   0.500E+01 -.449E+01 0.273E+02   -.197E+00 -.225E+00 0.323E+00
   -.139E+02 -.147E+01 -.481E+01   0.131E+02 0.127E+01 0.408E+01   0.929E+00 0.216E+00 0.757E+00
   -.107E+02 -.714E+01 -.697E+01   0.992E+01 0.645E+01 0.624E+01   0.798E+00 0.747E+00 0.770E+00
   -.119E+02 -.797E+01 -.530E+01   0.111E+02 0.720E+01 0.447E+01   0.753E+00 0.833E+00 0.866E+00
   -.115E+02 -.883E+01 -.386E+01   0.111E+02 0.822E+01 0.319E+01   0.483E+00 0.668E+00 0.690E+00
   -.116E+02 -.565E+01 -.738E+01   0.108E+02 0.507E+01 0.652E+01   0.788E+00 0.634E+00 0.899E+00
   -.128E+02 -.528E+01 -.534E+01   0.120E+02 0.467E+01 0.461E+01   0.818E+00 0.654E+00 0.764E+00
   -.113E+02 -.821E+01 -.621E+01   0.105E+02 0.758E+01 0.540E+01   0.787E+00 0.689E+00 0.836E+00
   0.121E+02 0.767E+01 0.593E+01   -.114E+02 -.705E+01 -.518E+01   -.793E+00 -.671E+00 -.786E+00
   0.128E+02 0.477E+01 0.526E+01   -.121E+02 -.421E+01 -.447E+01   -.796E+00 -.611E+00 -.812E+00
   0.160E+02 0.951E+01 0.625E+01   -.155E+02 -.777E+01 -.686E+01   -.529E+00 -.186E+01 0.654E+00
   0.119E+02 0.845E+01 0.641E+01   -.112E+02 -.785E+01 -.535E+01   -.740E+00 -.651E+00 -.111E+01
   0.111E+02 0.693E+01 0.400E+01   -.102E+02 -.619E+01 -.336E+01   -.894E+00 -.800E+00 -.661E+00
   0.999E+01 0.158E+01 0.201E+01   -.931E+01 -.968E+00 -.112E+01   -.720E+00 -.660E+00 -.933E+00
   0.125E+02 0.695E+01 0.714E+01   -.115E+02 -.619E+01 -.647E+01   -.976E+00 -.828E+00 -.691E+00
   0.130E+02 0.980E+01 0.263E+01   -.121E+02 -.932E+01 -.172E+01   -.962E+00 -.527E+00 -.939E+00
   -.188E+02 -.148E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.209E+01 -.164E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.189E+02 0.178E+02 0.209E+02   -.225E+01 -.726E+00 0.764E+00
   -.219E+02 -.128E+02 -.132E+02   0.244E+02 0.126E+02 0.124E+02   -.240E+01 0.133E+00 0.804E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.603E+01 0.187E+02   -.236E+01 -.660E-01 0.801E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.206E+00 0.635E+00
   -.192E+02 -.139E+02 -.166E+02   0.214E+02 0.143E+02 0.163E+02   -.218E+01 -.462E+00 0.327E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.113E+02 0.161E+02   -.169E+01 -.282E+00 0.576E+00
   -.187E+02 -.968E+01 -.199E+02   0.208E+02 0.991E+01 0.195E+02   -.215E+01 -.232E+00 0.390E+00
   0.251E+02 0.130E+02 0.209E+02   -.288E+02 -.122E+02 -.197E+02   0.368E+01 -.764E+00 -.123E+01
   0.198E+02 0.138E+02 0.187E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.255E+00 -.637E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.215E+01 0.771E+00 -.815E+00
   0.196E+02 0.105E+02 0.175E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.408E+00 -.399E+00
   0.168E+01 0.987E+01 0.196E+02   -.294E+01 -.102E+02 -.188E+02   0.125E+01 0.360E+00 -.818E+00
   0.184E+02 0.129E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.440E+00 -.489E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.200E+01 0.270E+00 -.602E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.216E+01 0.233E+00 -.474E+00
   -.687E+01 0.761E+01 -.212E+02   0.944E+01 -.742E+01 0.186E+02   -.253E+01 -.184E+00 0.257E+01
   0.280E+01 0.212E+01 -.366E+02   -.118E+01 -.243E+01 0.353E+02   -.161E+01 0.314E+00 0.130E+01
   -.805E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.229E+01 -.856E-01 0.265E+01
   -.857E+01 0.815E+01 -.288E+02   0.108E+02 -.825E+01 0.259E+02   -.223E+01 0.104E+00 0.283E+01
   -.769E+01 0.959E+01 -.259E+02   0.994E+01 -.942E+01 0.233E+02   -.222E+01 -.174E+00 0.256E+01
   -.123E+02 0.566E+01 -.288E+02   0.144E+02 -.557E+01 0.260E+02   -.210E+01 -.891E-01 0.275E+01
   -.873E+01 0.838E+01 -.249E+02   0.111E+02 -.830E+01 0.223E+02   -.234E+01 -.829E-01 0.261E+01
   -.867E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.230E+01 -.122E+00 0.248E+01
   0.117E+02 -.125E+02 0.276E+02   -.142E+02 0.128E+02 -.248E+02   0.245E+01 -.195E+00 -.278E+01
   0.833E+01 -.992E+01 0.235E+02   -.107E+02 0.985E+01 -.210E+02   0.234E+01 0.665E-01 -.243E+01
   0.759E+01 -.590E+01 0.287E+02   -.102E+02 0.437E+01 -.246E+02   0.256E+01 0.151E+01 -.395E+01
   0.751E+01 -.862E+01 0.264E+02   -.979E+01 0.843E+01 -.243E+02   0.225E+01 0.190E+00 -.209E+01
   0.236E+01 -.172E+02 0.247E+02   -.455E+01 0.171E+02 -.222E+02   0.216E+01 0.845E-01 -.255E+01
   0.718E+01 -.105E+02 0.223E+02   -.956E+01 0.104E+02 -.197E+02   0.234E+01 0.184E+00 -.260E+01
   0.510E+01 -.627E+01 0.247E+02   -.732E+01 0.593E+01 -.221E+02   0.219E+01 0.335E+00 -.250E+01
   0.748E+01 -.946E+01 0.253E+02   -.977E+01 0.922E+01 -.227E+02   0.225E+01 0.240E+00 -.250E+01
   0.160E+01 -.203E+02 0.546E+01   -.483E+01 0.193E+02 -.484E+01   0.317E+01 0.106E+01 -.632E+00
   -.344E-01 -.881E+01 -.130E+02   -.338E+01 0.687E+01 0.156E+02   0.336E+01 0.191E+01 -.257E+01
   0.315E+01 -.153E+02 -.113E+02   -.621E+01 0.134E+02 0.131E+02   0.301E+01 0.187E+01 -.172E+01
   0.863E+00 -.178E+02 -.132E+02   -.428E+01 0.157E+02 0.153E+02   0.337E+01 0.206E+01 -.204E+01
   -.489E+00 -.180E+02 -.114E+02   -.278E+01 0.160E+02 0.133E+02   0.322E+01 0.195E+01 -.184E+01
   0.183E+01 -.154E+02 -.133E+02   -.488E+01 0.135E+02 0.155E+02   0.300E+01 0.186E+01 -.216E+01
   -.287E+00 -.156E+02 -.109E+02   -.309E+01 0.137E+02 0.129E+02   0.332E+01 0.192E+01 -.192E+01
   0.146E+01 -.166E+02 -.134E+02   -.459E+01 0.147E+02 0.154E+02   0.309E+01 0.185E+01 -.192E+01
   0.114E+01 0.155E+02 0.116E+02   0.207E+01 -.136E+02 -.136E+02   -.316E+01 -.185E+01 0.196E+01
   -.174E+01 0.141E+02 0.118E+02   0.494E+01 -.121E+02 -.137E+02   -.315E+01 -.198E+01 0.189E+01
   0.142E+02 0.263E+02 0.185E+02   -.155E+02 -.258E+02 -.223E+02   0.134E+01 -.497E+00 0.374E+01
   -.187E+01 0.170E+02 0.114E+02   0.513E+01 -.152E+02 -.134E+02   -.320E+01 -.175E+01 0.196E+01
   -.357E+01 0.157E+02 0.124E+02   0.689E+01 -.136E+02 -.145E+02   -.326E+01 -.208E+01 0.199E+01
   -.136E+01 0.136E+02 0.960E+01   0.463E+01 -.117E+02 -.115E+02   -.321E+01 -.191E+01 0.182E+01
   -.488E+01 0.187E+02 0.178E+02   0.813E+01 -.166E+02 -.198E+02   -.319E+01 -.208E+01 0.189E+01
   -.260E+00 0.187E+02 0.120E+02   0.339E+01 -.167E+02 -.138E+02   -.308E+01 -.197E+01 0.176E+01
   0.631E+02 0.693E+02 -.137E+02   -.767E+02 -.839E+02 0.196E+02   0.110E+02 0.118E+02 -.471E+01
   0.639E+02 0.677E+02 -.214E+02   -.764E+02 -.804E+02 0.280E+02   0.102E+02 0.104E+02 -.536E+01
   0.641E+02 0.656E+02 -.197E+02   -.770E+02 -.784E+02 0.261E+02   0.104E+02 0.104E+02 -.523E+01
   0.653E+02 0.612E+02 -.193E+02   -.780E+02 -.738E+02 0.257E+02   0.103E+02 0.103E+02 -.519E+01
   -.158E+02 0.111E+03 -.346E+02   0.351E+01 -.127E+03 0.410E+02   0.101E+02 0.131E+02 -.516E+01
   0.634E+02 0.699E+02 -.193E+02   -.758E+02 -.831E+02 0.261E+02   0.100E+02 0.107E+02 -.547E+01
   0.646E+02 0.605E+02 -.246E+02   -.773E+02 -.729E+02 0.312E+02   0.103E+02 0.101E+02 -.540E+01
   0.640E+02 0.628E+02 -.207E+02   -.768E+02 -.755E+02 0.277E+02   0.103E+02 0.103E+02 -.565E+01
   -.657E+02 -.668E+02 0.173E+02   0.786E+02 0.797E+02 -.236E+02   -.105E+02 -.105E+02 0.519E+01
   -.645E+02 -.721E+02 0.163E+02   0.776E+02 0.844E+02 -.232E+02   -.106E+02 -.100E+02 0.560E+01
   -.659E+02 -.660E+02 0.208E+02   0.790E+02 0.789E+02 -.266E+02   -.106E+02 -.105E+02 0.477E+01
   -.617E+02 -.524E+02 0.156E+02   0.748E+02 0.645E+02 -.224E+02   -.106E+02 -.982E+01 0.551E+01
   -.624E+02 -.598E+02 0.217E+02   0.749E+02 0.722E+02 -.284E+02   -.101E+02 -.101E+02 0.545E+01
   -.638E+02 -.682E+02 0.242E+02   0.765E+02 0.812E+02 -.314E+02   -.102E+02 -.106E+02 0.586E+01
   -.618E+02 -.638E+02 0.228E+02   0.728E+02 0.767E+02 -.294E+02   -.895E+01 -.104E+02 0.537E+01
   -.669E+02 -.632E+02 0.189E+02   0.794E+02 0.761E+02 -.255E+02   -.102E+02 -.105E+02 0.534E+01
   -.386E+02 -.494E+02 -.791E+02   0.475E+02 0.587E+02 0.949E+02   -.717E+01 -.750E+01 -.128E+02
   -.180E+02 -.494E+02 -.103E+03   0.237E+02 0.571E+02 0.121E+03   -.460E+01 -.622E+01 -.150E+02
   -.284E+02 -.462E+02 -.817E+02   0.356E+02 0.541E+02 0.976E+02   -.586E+01 -.642E+01 -.129E+02
   -.290E+02 -.511E+02 -.904E+02   0.360E+02 0.593E+02 0.107E+03   -.562E+01 -.659E+01 -.134E+02
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 -----------------------------------------------------------------------------------------------
   -.120E+01 -.331E+01 0.432E+01   0.153E-12 -.519E-12 0.113E-11   0.165E+01 0.219E+01 -.369E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60800      2.76346      4.92363        -0.000389      0.004596     -0.005169
      1.61521     -1.00536     11.89909        -0.000344     -0.000267      0.001790
      2.01281     10.04348      4.98100        -0.002453      0.002586     -0.000150
     -0.17305      6.50452     11.86916        -0.000827     -0.000686      0.000231
     10.92156      2.64565      4.97665         0.001174     -0.000610      0.000314
      8.94920     -1.00345     11.84965        -0.000269     -0.000613      0.000324
      9.00715     10.07479      5.01875         0.001185      0.001059     -0.000179
      7.11745      6.52749     11.80012        -0.000150     -0.001920      0.000315
     -0.09962      1.27843      1.86832         0.001179     -0.000084     -0.000569
     -2.08355     -2.46245      8.83777         0.000963     -0.000913      0.000230
     -1.86357      8.61723      1.82962        -0.000483      0.001590      0.000437
     -3.85027      5.08424      8.78735         0.001142      0.000461     -0.000402
      7.30582      1.25215      1.88751         0.000713     -0.000492     -0.001295
      5.33016     -2.48331      8.89406        -0.000367     -0.004143      0.003110
      5.47631      8.72763      1.87655        -0.000196     -0.000449      0.000220
      3.47546      5.08534      8.79596        -0.000295      0.000104     -0.000267
      1.87463     -5.24944     12.33893         0.001506     -0.001738     -0.000026
      2.03252      5.94796      5.46558         0.000307      0.004534      0.002620
      0.05379      2.30154     12.34067        -0.000552      0.000829     -0.000874
     11.16655     -1.59440      5.45666         0.000058     -0.000026      0.000345
      9.18069     -5.23562     12.34165         0.000469     -0.001997      0.000076
      9.35944      5.93207      5.45966        -0.000358     -0.001422      0.000381
      7.37620      2.28483     12.33962        -0.001176     -0.000734     -0.000733
     -0.29456      5.43626      1.40842        -0.000921      0.000497     -0.001269
     -2.27726      1.81403      8.30103         0.001987      0.000224     -0.001434
     -2.11739     13.01760      1.35936        -0.000844      0.000773     -0.002330
     -4.09427      9.29937      8.31251         0.000090     -0.000062     -0.000786
      7.02195      5.43815      1.42574        -0.001628     -0.000872      0.001058
      5.04547      1.78305      8.30123         0.001049     -0.000058     -0.000927
      5.22358     12.95607      1.41669        -0.001298      0.001291      0.001062
      3.23985      9.32114      8.29438         0.000431     -0.000165     -0.000145
      3.83181      5.40921      1.16508         0.003842     -0.002199      0.001180
      1.84848      1.77453      8.05020        -0.001138      0.001980      0.000148
      2.02237     12.89954      1.17803        -0.003520     -0.001849     -0.004914
      0.03740      9.30567      8.02209         0.002868      0.001796     -0.002054
     11.15876      5.38582      1.17396         0.000314     -0.000338      0.000655
      9.18714      1.74349      8.06520         0.000744     -0.000668      0.005649
      9.33955     12.91126      1.16893        -0.000294     -0.000257      0.000588
      7.36593      9.24543      8.07524         0.003669     -0.003085     -0.001908
     -0.32183     -1.49446      5.75413        -0.000745      0.002442     -0.002411
     -2.27222     -5.17031     12.56250         0.000108      0.000888      0.000142
     -2.09510      5.98154      5.70384         0.000639      0.003819     -0.001753
     -4.07849      2.33353     12.58026        -0.001754     -0.001349     -0.002258
      7.13309     -1.53957      5.71867         0.004221     -0.001139      0.002485
      5.05764     -5.18138     12.58371         0.001382      0.000284     -0.000883
      5.22950      5.98238      5.71735         0.000239     -0.001634      0.001453
      3.24496      2.34332     12.58594         0.002028     -0.003989     -0.000747
      3.78795      2.45105      1.03514         0.003085     -0.001087      0.000353
      1.71097     -1.22652      8.04221        -0.002794      0.001222      0.001504
      1.96433      9.92897      1.07297        -0.002619     -0.000461     -0.002339
     -0.02143      6.30334      7.94886         0.004581      0.003362      0.003160
     11.10648      2.40636      1.07910         0.000417     -0.000296     -0.001031
      9.16686     -1.23935      7.97882        -0.003412      0.003805      0.000612
      9.30678      9.92674      1.07634        -0.000488     -0.001114     -0.000520
      7.31737      6.26834      7.95623        -0.000193     -0.001228      0.000647
     -0.23102      1.47409      5.80859        -0.005852      0.000873      0.001195
     -2.21779     -2.19318     12.67141         0.001010     -0.000528     -0.002274
     -2.05898      8.95699      5.81757         0.006643      0.005053      0.005772
     -4.01725      5.31183     12.67217        -0.001619     -0.002181     -0.001313
      7.08829      1.44031      5.81692         0.001497     -0.001172      0.000853
      5.09801     -2.20245     12.69159        -0.005397     -0.001600     -0.002127
      5.30000      8.96218      5.81165         0.003887     -0.002021     -0.002002
      3.28971      5.32308     12.67547        -0.001604      0.000093      0.000666
      3.62210     -0.15483      2.65458        -0.003081     -0.001359     -0.000420
      1.63506     -3.85058      9.63506        -0.001288      0.000869      0.000162
      1.82758      7.31640      2.73491        -0.001827      0.000009     -0.000148
     -0.14796      3.69884      9.61810         0.001046      0.001956     -0.000752
     10.95298     -0.20671      2.74384        -0.001211     -0.000594      0.000271
      8.97518     -3.85501      9.63139        -0.001103      0.002747      0.003319
      9.16336      7.31202      2.73903        -0.000619     -0.000996      0.000275
      7.18216      3.65668      9.62318        -0.000258     -0.000084     -0.001703
     -0.09118      4.07200      4.13314        -0.000553      0.001745     -0.001351
     -2.07276      0.42354     11.01435         0.000688      0.000375     -0.000955
     -2.06224     11.53612      4.10069         0.002166      0.007431      0.000925
     -3.87137      7.92578     11.02083         0.005104     -0.002643     -0.005287
      7.22215      4.05682      4.14937        -0.000317     -0.001786      0.000923
      5.23691      0.41297     11.02352        -0.000486      0.001010      0.000077
      5.48064     11.56093      4.12186         0.004958     -0.004194     -0.004181
      3.45016      7.93554     11.01089        -0.000519     -0.000400     -0.001139
     -1.82240     -1.98433      5.83860         0.001125     -0.000222     -0.001491
     -3.79657     -5.61604     12.70999         0.002549     -0.000268      0.000933
     -3.62137      5.54600      5.83317         0.000942      0.001193      0.000218
     -5.60554      1.89330     12.71685        -0.001849     -0.001336     -0.001645
      5.61087     -2.03438      5.87054        -0.000822      0.002977      0.004620
      3.53719     -5.64191     12.72560         0.001286     -0.002017     -0.000776
      3.69838      5.55239      5.84960        -0.000985     -0.001277      0.000566
      1.71803      1.90658     12.73669        -0.000940     -0.000176      0.001739
      5.35916      5.84906      1.03775        -0.001123     -0.000624      0.001835
      3.38223      2.18020      7.91069         0.002023      0.000512     -0.001079
      3.54698     13.34124      1.06299        -0.001215     -0.001499      0.000469
      1.57329      9.71616      7.88606         0.000389      0.000735      0.001825
     12.68666      5.82801      1.03189        -0.001783     -0.001548     -0.000935
     10.70709      2.19866      7.90600         0.000700     -0.000120     -0.002810
     10.86544     13.36204      1.02521        -0.001724      0.000065     -0.000059
      8.89101      9.68955      7.93525         0.000702     -0.000866      0.000365
      3.93072      1.38842      2.25486         0.002427      0.001069     -0.000098
      1.82041     -2.25339      9.27926        -0.004915      0.001665      0.003008
      2.09088      8.88374      2.31074        -0.001772     -0.001005     -0.002134
      0.10232      5.27353      9.20056        -0.001395      0.002690     -0.001141
     11.22011      1.35864      2.31677        -0.000700     -0.001114      0.001614
      9.27351     -2.29208      9.20938         0.002849     -0.001900      0.002611
      9.42395      8.88135      2.31592        -0.000679     -0.001381      0.000715
      7.45078      5.21883      9.18749         0.001483     -0.000660      0.001137
     -0.35337      2.50571      4.56320        -0.000558      0.004269     -0.001362
     -2.33859     -1.14368     11.43813         0.000490     -0.000037      0.000562
     -2.22797     10.00819      4.55973         0.004273      0.002903      0.000360
     -4.14328      6.36154     11.44431        -0.000167     -0.000017     -0.001260
      6.95752      2.49030      4.58486        -0.000087     -0.000924      0.000165
      4.97240     -1.15184     11.45765        -0.002608     -0.000661      0.002037
      5.18724     10.00386      4.56594         0.001409     -0.002060     -0.000506
      3.18006      6.37021     11.43771        -0.001434     -0.000235      0.000587
      5.05342      2.37940      0.09051         0.003595     -0.001275      0.001667
      2.97652     -1.42337      7.07930        -0.000070     -0.001286      0.004284
      3.22159      9.87554      0.10894        -0.003363      0.001075     -0.001461
      1.23961      6.22736      6.98910         0.000457      0.002681     -0.000839
     12.36960      2.32131      0.12132         0.000292     -0.001615     -0.000324
     10.40863     -1.33213      6.99880         0.005277     -0.002188      0.000938
     10.57452      9.84634      0.12424        -0.001002     -0.001552     -0.000833
      8.57131      6.20899      6.98679        -0.000061     -0.001441     -0.000407
     -1.48498      1.54631      6.77281         0.000217      0.001397     -0.000112
     -3.47388     -2.12325     13.63792        -0.000288     -0.000812     -0.000667
     -3.31149      9.04129      6.77445        -0.001124      0.003781     -0.001680
     -5.28320      5.38448     13.62866        -0.004580     -0.001063     -0.002541
      5.81051      1.46683      6.76242        -0.002531     -0.005494     -0.001769
      3.84122     -2.13612     13.65589         0.000503     -0.000776     -0.000635
      4.03039      9.05855      6.76089         0.000051      0.000672     -0.000618
      2.02710      5.40589     13.63398        -0.000413      0.000829      0.001223
      4.83525     -1.09493      2.13020        -0.003549     -0.000050     -0.000488
      2.88566     -4.65447      8.95638        -0.000712      0.005819     -0.002315
      3.05828      6.45352      2.11187        -0.002551     -0.001781      0.000669
      1.08775      2.84561      8.97562         0.001729      0.002715     -0.002209
     12.18304     -1.08015      2.12632        -0.000994     -0.001888      0.002694
     10.19641     -4.74238      9.01806         0.000174     -0.000578      0.003039
     10.39940      6.44629      2.11957        -0.000307     -0.000728      0.001153
      8.41825      2.78164      9.02180         0.005911     -0.001967      0.001099
     -1.32132      4.94462      4.74970         0.001481      0.003286     -0.003551
     -3.30735      1.28483     11.63850         0.000692     -0.000301     -0.001358
      0.50048     -2.55017      4.82901        -0.000550      0.001779     -0.001946
     -5.10102      8.80801     11.62783        -0.000451      0.000489     -0.000308
      5.98855      4.92359      4.77205         0.000097     -0.002225      0.001140
      4.00802      1.28913     11.63861        -0.002011      0.000757     -0.000522
      4.27946     12.45944      4.75720        -0.001451     -0.001290      0.002829
      2.22870      8.81378     11.63331         0.002652      0.001820     -0.001784
      3.64379     -0.16653      4.26858        -0.004754     -0.002031     -0.000277
      1.75215     -3.92528     11.22189         0.001381     -0.001969      0.000582
      1.91706      7.27565      4.33515        -0.001182      0.000027     -0.000432
     -0.05418      3.63385     11.21475         0.001829      0.001098     -0.000062
     11.03263     -0.26016      4.34290        -0.002899      0.000501     -0.000352
      9.04226     -3.89882     11.22859        -0.000460     -0.001431      0.000962
      9.24425      7.26628      4.33840        -0.000903     -0.001234      0.000348
      7.24702      3.61944     11.22211        -0.002076     -0.000810     -0.000036
     -0.16974      4.10944      2.53486         0.001593      0.000505     -0.000849
     -2.15307      0.47769      9.41640         0.000433     -0.000320     -0.001149
     -1.96351     11.70184      2.54052         0.002799      0.003743      0.002098
     -3.94904      7.96583      9.42229         0.000746     -0.001138      0.001523
      7.13301      4.10529      2.55116        -0.001452     -0.001393     -0.000430
      5.15229      0.44908      9.42281        -0.001392     -0.000695     -0.000716
      5.37592     11.61210      2.52720        -0.000049     -0.000427      0.002990
      3.35965      7.98892      9.41191         0.001494     -0.000584      0.000430
      3.67023      3.90269      1.75421         0.000981     -0.002395      0.000449
      1.67060      0.26916      8.65260        -0.000712     -0.001494     -0.000398
      1.84193     11.39761      1.77348        -0.001346     -0.001000      0.000769
     -0.15473      7.79675      8.58928        -0.001269      0.002420      0.002131
     11.00286      3.87926      1.76414        -0.000381      0.000313      0.000739
      9.05767      0.23309      8.65552         0.003810     -0.000283      0.000640
      9.21156     11.40240      1.76173         0.000710     -0.000671      0.000718
      7.20325      7.73624      8.65256        -0.000643     -0.000458     -0.000499
     -0.12647     -0.01200      5.14048         0.000172      0.003335     -0.001704
     -2.11338     -3.66201     11.97386        -0.000221     -0.000645     -0.000692
     -1.92484      7.50001      5.12732        -0.001677      0.000954     -0.001995
     -3.90792      3.84042     11.99402        -0.003419     -0.000131     -0.002226
      7.21614     -0.03280      5.12537         0.005403     -0.001853      0.001185
      5.20526     -3.67171     11.99585        -0.001017      0.001615      0.000820
      5.39894      7.48973      5.13186         0.001742     -0.001902      0.002227
      3.40145      3.84984     11.99471        -0.002136      0.001990      0.000851
      1.31407      4.53961      4.72769         0.000042      0.000370     -0.000065
     -0.66956      0.89201     11.61120         0.000722      0.000555     -0.001606
     -0.50005     11.96442      4.63577        -0.000628      0.006773      0.005477
     -2.46466      8.37937     11.62149        -0.000809     -0.001156      0.000488
      8.62997      4.52318      4.73525         0.000489     -0.001925      0.000546
      6.64559      0.87971     11.60852        -0.002479     -0.001394     -0.000745
      6.88911     12.01350      4.71569        -0.001640     -0.001578     -0.001639
      4.86098      8.39434     11.59888         0.002608     -0.001895      0.000771
      2.21068     -0.61940      2.08764        -0.000100      0.003735     -0.002672
      0.23971     -4.33158      9.03482        -0.001405     -0.000088      0.001226
      0.41955      6.84844      2.14860        -0.001792      0.000136      0.000073
     -1.55240      3.22386      9.02970         0.000576      0.000308      0.000521
      9.54639     -0.67372      2.15387        -0.000706      0.001183      0.000310
      7.56647     -4.30369      9.02539        -0.000485     -0.000336     -0.000191
      7.75709      6.84426      2.15130         0.000714     -0.001161      0.000682
      5.78356      3.18779      9.01440         0.003433     -0.002231     -0.005010
      1.17552      1.77224      6.56739         0.000944      0.001904     -0.000553
     -0.81835     -1.88363     13.44302        -0.000892     -0.001161      0.000668
     -0.65763      9.36301      6.53618        -0.001315     -0.001394     -0.001828
     -2.62834      5.62711     13.45887        -0.001340     -0.002328     -0.000276
      8.47544      1.75620      6.59815        -0.001072      0.000756      0.000818
      6.49975     -1.89531     13.45713        -0.001713     -0.000254      0.000139
      6.69105      9.27243      6.58975         0.001577      0.002577      0.002599
      4.68451      5.62926     13.45414        -0.002151     -0.000825      0.000734
      2.38765      2.12653      0.28109         0.003096     -0.000425     -0.002138
      0.33582     -1.52583      7.23778        -0.000632      0.003044     -0.000511
      0.56416      9.61547      0.30779        -0.002430      0.000542     -0.001395
     -1.41483      5.96476      7.18128        -0.000827      0.003690     -0.001546
      9.70942      2.10428      0.30493         0.000985      0.000167     -0.000247
      7.77360     -1.54854      7.20346         0.003127     -0.002797      0.001661
      7.90995      9.62649      0.30254        -0.000148      0.000155     -0.000368
      5.91399      5.95776      7.19424        -0.000503     -0.003101      0.001315
      3.93236     -1.40750      5.54426         0.002494      0.004798      0.006176
 -----------------------------------------------------------------------------------
    total drift:                                0.017522      0.018480      0.051444


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80841646 eV

  energy  without entropy=    -2095.80841646  energy(sigma->0) =    -2095.80841646

 d Force = 0.4265786E-04[ 0.353E-04, 0.500E-04]  d Energy = 0.4163148E-04 0.103E-05
 d Force =-0.9084485E-03[-0.900E-03,-0.917E-03]  d Ewald  =-0.9080414E-03-0.407E-06


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


    POTLOK:  cpu time      2.8705: real time      2.8831


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


 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=   1.5707
 eigenvalue spectrum of G is  4.4999  0.1701  0.0419


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


    WAVPRE:  cpu time      0.0203: real time      0.0880
    FEWALD:  cpu time      0.0137: real time      0.0137

 real space projection operators:
  total allocation   :      20741.39 KBytes
  max/ min on nodes  :       1240.42        469.63

    ORTHCH:  cpu time      0.5766: real time      0.5794
    POTLOK:  cpu time      2.8729: real time      2.8853
    EDDIAG:  cpu time    273.8659: real time    275.0950
    CHARGE:  cpu time      0.1675: real time      0.1682
 writing wavefunctions
     LOOP+:  cpu time   5188.3936: real time   5219.1837


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      4.7125: real time      4.7383
    SETDIJ:  cpu time      2.9518: real time      2.9668
    TRIAL :  cpu time    274.4348: real time    275.7092
    CORREC:  cpu time    275.4486: real time    276.7091
    CHARGE:  cpu time      0.1632: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time    557.7241: real time    560.3005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4509567E-03  (-0.3924726E-03)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134463 magnetization       3.8416307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.85063334
  -Hartree energ DENC   =    -27090.71752710
  -exchange      EXHF   =      4801.95573720
  -V(xc)+E(xc)   XCENC  =      1967.21868024
  PAW double counting   =    319003.26707984  -318125.74352493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.71549610
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80796510 eV

  energy without entropy =    -2095.80796510  energy(sigma->0) =    -2095.80796510
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1828: real time      0.1837
    SETDIJ:  cpu time      2.6764: real time      2.6874
    TRIAL :  cpu time    376.3616: real time    378.2617
    CORREC:  cpu time    302.5006: real time    303.9670
    CHARGE:  cpu time      0.1631: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time    681.8856: real time    685.2727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3925154E-03  (-0.7501154E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134891 magnetization       3.8416336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.85063334
  -Hartree energ DENC   =    -27090.70175277
  -exchange      EXHF   =      4801.95534059
  -V(xc)+E(xc)   XCENC  =      1967.21848657
  PAW double counting   =    319003.52566419  -318126.00190982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.73127214
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80835761 eV

  energy without entropy =    -2095.80835761  energy(sigma->0) =    -2095.80835761
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1828: real time      0.1838
    SETDIJ:  cpu time      2.6796: real time      2.6908
    TRIAL :  cpu time    276.1444: real time    277.4193
    CORREC:  cpu time    344.6288: real time    346.3699
    CHARGE:  cpu time      1.4056: real time      1.4132
    --------------------------------------------
      LOOP:  cpu time    625.0423: real time    628.0902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7501142E-04  (-0.1443569E-04)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134933 magnetization       3.8416431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.85063334
  -Hartree energ DENC   =    -27090.71278867
  -exchange      EXHF   =      4801.95594831
  -V(xc)+E(xc)   XCENC  =      1967.21879060
  PAW double counting   =    319003.29336841  -318125.76965465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72118238
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80843262 eV

  energy without entropy =    -2095.80843262  energy(sigma->0) =    -2095.80843262
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4033: real time      0.4055
    SETDIJ:  cpu time      2.6801: real time      2.6912
    TRIAL :  cpu time    276.4309: real time    277.7042
    CORREC:  cpu time    281.5568: real time    285.0454
    CHARGE:  cpu time      0.1646: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time    561.2756: real time    566.0647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443562E-04  (-0.3595655E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134821 magnetization       3.8416482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.85063334
  -Hartree energ DENC   =    -27090.71322667
  -exchange      EXHF   =      4801.95590268
  -V(xc)+E(xc)   XCENC  =      1967.21876928
  PAW double counting   =    319003.14285778  -318125.61920068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72063520
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80844706 eV

  energy without entropy =    -2095.80844706  energy(sigma->0) =    -2095.80844706
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1926: real time      0.1934
    SETDIJ:  cpu time      2.6800: real time      2.6893
    TRIAL :  cpu time    276.6684: real time    277.7637
    CORREC:  cpu time    278.7075: real time    279.8116
    CHARGE:  cpu time      0.1660: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    558.4157: real time    560.6380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3597054E-05  (-0.1044634E-05)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134784 magnetization       3.8416499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.85063334
  -Hartree energ DENC   =    -27090.71260899
  -exchange      EXHF   =      4801.95591340
  -V(xc)+E(xc)   XCENC  =      1967.21875906
  PAW double counting   =    319003.06834124  -318125.54464215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72129897
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80845065 eV

  energy without entropy =    -2095.80845065  energy(sigma->0) =    -2095.80845065
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1997: real time      0.2008
    SETDIJ:  cpu time      2.6751: real time      2.6859
    TRIAL :  cpu time    276.8902: real time    278.1459
    CORREC:  cpu time    279.3362: real time    280.6012
    CHARGE:  cpu time      0.1646: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time    559.2670: real time    561.8127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044689E-05  (-0.3323909E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134816 magnetization       3.8416498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.85063334
  -Hartree energ DENC   =    -27090.71175014
  -exchange      EXHF   =      4801.95591009
  -V(xc)+E(xc)   XCENC  =      1967.21874493
  PAW double counting   =    319003.08834745  -318125.56463626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72215353
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80845170 eV

  energy without entropy =    -2095.80845170  energy(sigma->0) =    -2095.80845170
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1822: real time      0.1831
    SETDIJ:  cpu time      2.6742: real time      2.6853
    TRIAL :  cpu time    277.2974: real time    278.5135
    CORREC:  cpu time    279.7923: real time    281.0362
    EDDIAG:  cpu time    275.0921: real time    276.3033
    CHARGE:  cpu time      0.1703: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time    835.2203: real time    838.9069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3320292E-06  (-0.1306340E-06)
 number of electron    1124.0000000 magnetization       5.9999992
 augmentation part      142.0134834 magnetization       3.8416499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.85063334
  -Hartree energ DENC   =    -27090.71177007
  -exchange      EXHF   =      4801.95601143
  -V(xc)+E(xc)   XCENC  =      1967.21875574
  PAW double counting   =    319003.15739099  -318125.63370585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.72215589
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.80845203 eV

  energy without entropy =    -2095.80845203  energy(sigma->0) =    -2095.80845203
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9199


 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  -5.2626       2  -5.0761       3  -5.3617       4  -5.0958       5  -5.1312
       6  -5.1141       7  -5.2075       8  -5.1452       9  -5.1562      10  -5.1595
      11  -5.3118      12  -5.0883      13  -5.1557      14  -5.2600      15  -5.1190
      16  -5.1335      17 -70.6350      18 -70.7550      19 -70.6937      20 -70.7529
      21 -70.7027      22 -70.7086      23 -70.6916      24 -70.7327      25 -70.6866
      26 -71.1065      27 -70.7615      28 -70.7001      29 -70.7413      30 -70.7500
      31 -70.8155      32 -81.9550      33 -82.0566      34 -82.0768      35 -82.1323
      36 -81.9638      37 -81.9643      38 -82.0104      39 -82.0020      40 -82.3105
      41 -81.9613      42 -82.0262      43 -81.9476      44 -82.1579      45 -81.9411
      46 -81.9856      47 -81.9340      48 -81.9595      49 -82.2702      50 -81.9811
      51 -81.9928      52 -81.9484      53 -81.9774      54 -81.9610      55 -81.9449
      56 -82.0239      57 -81.9414      58 -82.3295      59 -82.0041      60 -82.0498
      61 -81.9290      62 -82.0435      63 -81.9360      64 -81.9669      65 -81.6658
      66 -81.6531      67 -81.6215      68 -81.6211      69 -81.6482      70 -81.6144
      71 -81.5892      72 -81.6492      73 -81.5611      74 -82.9747      75 -81.6097
      76 -81.6339      77 -81.5983      78 -81.7029      79 -81.6000      80 -63.5651
      81 -63.3880      82 -63.4124      83 -63.3861      84 -64.0385      85 -63.3800
      86 -63.4309      87 -63.3539      88 -63.3872      89 -63.4459      90 -63.4531
      91 -63.5152      92 -63.4145      93 -63.3726      94 -63.5552      95 -63.4435
      96 -64.4190      97 -64.3850      98 -64.2646      99 -64.2257     100 -64.2221
     101 -64.2655     102 -64.2291     103 -64.2046     104 -64.2708     105 -64.1867
     106 -65.1192     107 -64.2331     108 -64.2682     109 -64.2074     110 -64.3390
     111 -64.2027     112 -63.3065     113 -64.1666     114 -63.3014     115 -63.3259
     116 -63.3054     117 -63.3542     118 -63.3040     119 -63.2950     120 -63.3274
     121 -63.2991     122 -63.5103     123 -63.4579     124 -63.4100     125 -63.2680
     126 -63.4183     127 -63.2911     128 -64.3794     129 -64.2232     130 -64.1293
     131 -64.1529     132 -64.1294     133 -64.1488     134 -64.1181     135 -64.0883
     136 -64.1511     137 -64.0711     138 -65.0122     139 -64.1079     140 -64.1356
     141 -64.0809     142 -64.2875     143 -64.0876     144 -64.0095     145 -63.0763
     146 -63.1533     147 -63.0583     148 -63.1086     149 -63.0747     150 -63.0928
     151 -63.0506     152 -63.1106     153 -63.0333     154 -64.3077     155 -63.0867
     156 -63.0819     157 -63.0875     158 -63.1500     159 -63.0946     160 -64.1402
     161 -64.3409     162 -64.1973     163 -64.1878     164 -64.1019     165 -64.1371
     166 -64.1473     167 -64.1288     168 -64.3152     169 -64.1017     170 -64.3136
     171 -64.1254     172 -64.2763     173 -64.1021     174 -64.1607     175 -64.0773
     176 -63.1195     177 -63.0213     178 -66.9575     179 -63.0754     180 -63.0779
     181 -63.0456     182 -63.1679     183 -63.0587     184 -63.4326     185 -63.1370
     186 -63.1193     187 -63.0476     188 -63.0751     189 -63.1412     190 -63.0570
     191 -63.0824     192 -64.2689     193 -64.1882     194 -64.4638     195 -64.2675
     196 -64.2408     197 -64.1684     198 -64.2869     199 -64.2007     200 -64.2130
     201 -64.5242     202 -64.2074     203 -64.2119     204 -64.1873     205 -64.3174
     206 -64.1821     207 -64.1943     208 -42.8627



 E-fermi :  -1.5003     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.5002797335

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7543      1.00000
      2     -23.8544      1.00000
      3     -23.7342      1.00000
      4     -23.7226      1.00000
      5     -23.6975      1.00000
      6     -23.6179      1.00000
      7     -23.5656      1.00000
      8     -23.5337      1.00000
      9     -23.4840      1.00000
     10     -23.4753      1.00000
     11     -23.3459      1.00000
     12     -23.3326      1.00000
     13     -23.2879      1.00000
     14     -23.2374      1.00000
     15     -23.2107      1.00000
     16     -23.2039      1.00000
     17     -23.1877      1.00000
     18     -23.1580      1.00000
     19     -23.0658      1.00000
     20     -23.0305      1.00000
     21     -22.9927      1.00000
     22     -22.9824      1.00000
     23     -22.9625      1.00000
     24     -22.9409      1.00000
     25     -22.9345      1.00000
     26     -22.9153      1.00000
     27     -22.9058      1.00000
     28     -22.8771      1.00000
     29     -22.8592      1.00000
     30     -22.7051      1.00000
     31     -22.6005      1.00000
     32     -22.5842      1.00000
     33     -22.5492      1.00000
     34     -22.4667      1.00000
     35     -22.4550      1.00000
     36     -22.3769      1.00000
     37     -22.3619      1.00000
     38     -22.3278      1.00000
     39     -22.3036      1.00000
     40     -22.2844      1.00000
     41     -22.2737      1.00000
     42     -22.2672      1.00000
     43     -22.2595      1.00000
     44     -22.2222      1.00000
     45     -22.1939      1.00000
     46     -22.1274      1.00000
     47     -22.1136      1.00000
     48     -21.9631      1.00000
     49     -21.9036      1.00000
     50     -21.8803      1.00000
     51     -21.8632      1.00000
     52     -21.8533      1.00000
     53     -21.8525      1.00000
     54     -21.8459      1.00000
     55     -21.7981      1.00000
     56     -21.7968      1.00000
     57     -21.7750      1.00000
     58     -21.7676      1.00000
     59     -21.7621      1.00000
     60     -21.7539      1.00000
     61     -21.7496      1.00000
     62     -21.7480      1.00000
     63     -21.7432      1.00000
     64     -21.7342      1.00000
     65     -21.7272      1.00000
     66     -21.7201      1.00000
     67     -21.7136      1.00000
     68     -21.7058      1.00000
     69     -21.6716      1.00000
     70     -21.6187      1.00000
     71     -21.4931      1.00000
     72     -21.4847      1.00000
     73     -21.4623      1.00000
     74     -21.4165      1.00000
     75     -21.4062      1.00000
     76     -21.3825      1.00000
     77     -21.3655      1.00000
     78     -21.3491      1.00000
     79     -21.3307      1.00000
     80     -21.3201      1.00000
     81     -21.3029      1.00000
     82     -21.2950      1.00000
     83     -21.2773      1.00000
     84     -21.2623      1.00000
     85     -21.2010      1.00000
     86     -21.1659      1.00000
     87     -21.1024      1.00000
     88     -21.0848      1.00000
     89     -21.0802      1.00000
     90     -21.0741      1.00000
     91     -21.0580      1.00000
     92     -21.0468      1.00000
     93     -21.0360      1.00000
     94     -21.0036      1.00000
     95     -20.9996      1.00000
     96     -20.9882      1.00000
     97     -20.9813      1.00000
     98     -20.9619      1.00000
     99     -20.9607      1.00000
    100     -20.9412      1.00000
    101     -20.9341      1.00000
    102     -20.9274      1.00000
    103     -20.9176      1.00000
    104     -20.9085      1.00000
    105     -20.9031      1.00000
    106     -20.8963      1.00000
    107     -20.8863      1.00000
    108     -20.8734      1.00000
    109     -20.8705      1.00000
    110     -20.8671      1.00000
    111     -20.8609      1.00000
    112     -20.8561      1.00000
    113     -20.8251      1.00000
    114     -20.8163      1.00000
    115     -20.7325      1.00000
    116     -20.7183      1.00000
    117     -20.7115      1.00000
    118     -20.6915      1.00000
    119     -20.6676      1.00000
    120     -20.6589      1.00000
    121     -20.6348      1.00000
    122     -20.5478      1.00000
    123     -20.5427      1.00000
    124     -20.5297      1.00000
    125     -20.5097      1.00000
    126     -20.4963      1.00000
    127     -20.4838      1.00000
    128     -20.4569      1.00000
    129     -13.6559      1.00000
    130     -13.6061      1.00000
    131     -13.5946      1.00000
    132     -13.5892      1.00000
    133     -13.5627      1.00000
    134     -13.5417      1.00000
    135     -13.5355      1.00000
    136     -13.5221      1.00000
    137     -13.5109      1.00000
    138     -13.5101      1.00000
    139     -13.5086      1.00000
    140     -13.4788      1.00000
    141     -13.4685      1.00000
    142     -13.4647      1.00000
    143     -13.4409      1.00000
    144     -13.4396      1.00000
    145     -13.4351      1.00000
    146     -13.4290      1.00000
    147     -13.4133      1.00000
    148     -13.4120      1.00000
    149     -13.4113      1.00000
    150     -13.4107      1.00000
    151     -13.4089      1.00000
    152     -13.4068      1.00000
    153     -13.4003      1.00000
    154     -13.3949      1.00000
    155     -13.3937      1.00000
    156     -13.3828      1.00000
    157     -13.3822      1.00000
    158     -13.3770      1.00000
    159     -13.3760      1.00000
    160     -13.3696      1.00000
    161     -13.3674      1.00000
    162     -13.3653      1.00000
    163     -13.3632      1.00000
    164     -13.3557      1.00000
    165     -13.3551      1.00000
    166     -13.3544      1.00000
    167     -13.3451      1.00000
    168     -13.3416      1.00000
    169     -13.3372      1.00000
    170     -13.3359      1.00000
    171     -13.3353      1.00000
    172     -13.3237      1.00000
    173     -13.3167      1.00000
    174     -13.3016      1.00000
    175     -13.2929      1.00000
    176     -13.2839      1.00000
    177     -11.7513      1.00000
    178     -11.4755      1.00000
    179     -11.4037      1.00000
    180     -11.2897      1.00000
    181     -11.1301      1.00000
    182     -11.0517      1.00000
    183     -10.8972      1.00000
    184     -10.8793      1.00000
    185     -10.7973      1.00000
    186     -10.7481      1.00000
    187     -10.7318      1.00000
    188     -10.6740      1.00000
    189     -10.6175      1.00000
    190     -10.5967      1.00000
    191     -10.5676      1.00000
    192     -10.4717      1.00000
    193     -10.3259      1.00000
    194     -10.1876      1.00000
    195     -10.1446      1.00000
    196     -10.0965      1.00000
    197     -10.0815      1.00000
    198     -10.0099      1.00000
    199     -10.0029      1.00000
    200      -9.9524      1.00000
    201      -9.8754      1.00000
    202      -9.8468      1.00000
    203      -9.8268      1.00000
    204      -9.7599      1.00000
    205      -9.7028      1.00000
    206      -9.6153      1.00000
    207      -9.5150      1.00000
    208      -9.3492      1.00000
    209      -9.2950      1.00000
    210      -9.2164      1.00000
    211      -9.0610      1.00000
    212      -8.9763      1.00000
    213      -8.9111      1.00000
    214      -8.8717      1.00000
    215      -8.8387      1.00000
    216      -8.8248      1.00000
    217      -8.8137      1.00000
    218      -8.7799      1.00000
    219      -8.7552      1.00000
    220      -8.7535      1.00000
    221      -8.6397      1.00000
    222      -8.5633      1.00000
    223      -8.5182      1.00000
    224      -8.4094      1.00000
    225      -8.3654      1.00000
    226      -8.2505      1.00000
    227      -8.2270      1.00000
    228      -8.1770      1.00000
    229      -8.1350      1.00000
    230      -8.0739      1.00000
    231      -8.0162      1.00000
    232      -7.9760      1.00000
    233      -7.9619      1.00000
    234      -7.9253      1.00000
    235      -7.9078      1.00000
    236      -7.8982      1.00000
    237      -7.8902      1.00000
    238      -7.8638      1.00000
    239      -7.8490      1.00000
    240      -7.8189      1.00000
    241      -7.8112      1.00000
    242      -7.8085      1.00000
    243      -7.7838      1.00000
    244      -7.7510      1.00000
    245      -7.7298      1.00000
    246      -7.7083      1.00000
    247      -7.6850      1.00000
    248      -7.6609      1.00000
    249      -7.6523      1.00000
    250      -7.6338      1.00000
    251      -7.5711      1.00000
    252      -7.5189      1.00000
    253      -7.5067      1.00000
    254      -7.4952      1.00000
    255      -7.4743      1.00000
    256      -7.4398      1.00000
    257      -7.4319      1.00000
    258      -7.3837      1.00000
    259      -7.3493      1.00000
    260      -7.3142      1.00000
    261      -7.2910      1.00000
    262      -7.2582      1.00000
    263      -7.0105      1.00000
    264      -6.8933      1.00000
    265      -6.8660      1.00000
    266      -6.8261      1.00000
    267      -6.7730      1.00000
    268      -6.7616      1.00000
    269      -6.7425      1.00000
    270      -6.7380      1.00000
    271      -6.7050      1.00000
    272      -6.7000      1.00000
    273      -6.6927      1.00000
    274      -6.6759      1.00000
    275      -6.6462      1.00000
    276      -6.6278      1.00000
    277      -6.6012      1.00000
    278      -6.5834      1.00000
    279      -6.5698      1.00000
    280      -6.5357      1.00000
    281      -6.5232      1.00000
    282      -6.5017      1.00000
    283      -6.4681      1.00000
    284      -6.4400      1.00000
    285      -6.4248      1.00000
    286      -6.3752      1.00000
    287      -6.3665      1.00000
    288      -6.3651      1.00000
    289      -6.3470      1.00000
    290      -6.3367      1.00000
    291      -6.3114      1.00000
    292      -6.2819      1.00000
    293      -6.2673      1.00000
    294      -6.2441      1.00000
    295      -6.2318      1.00000
    296      -6.2106      1.00000
    297      -6.2022      1.00000
    298      -6.1960      1.00000
    299      -6.1843      1.00000
    300      -6.1417      1.00000
    301      -6.1123      1.00000
    302      -6.1081      1.00000
    303      -6.0876      1.00000
    304      -6.0702      1.00000
    305      -6.0420      1.00000
    306      -6.0289      1.00000
    307      -6.0215      1.00000
    308      -6.0038      1.00000
    309      -5.9923      1.00000
    310      -5.9708      1.00000
    311      -5.9424      1.00000
    312      -5.8619      1.00000
    313      -5.8390      1.00000
    314      -5.7864      1.00000
    315      -5.7469      1.00000
    316      -5.7335      1.00000
    317      -5.7124      1.00000
    318      -5.6669      1.00000
    319      -5.6363      1.00000
    320      -5.5967      1.00000
    321      -5.5080      1.00000
    322      -5.4708      1.00000
    323      -5.4456      1.00000
    324      -5.4064      1.00000
    325      -5.3701      1.00000
    326      -5.3566      1.00000
    327      -5.3387      1.00000
    328      -5.3185      1.00000
    329      -5.3031      1.00000
    330      -5.2946      1.00000
    331      -5.2795      1.00000
    332      -5.2623      1.00000
    333      -5.2484      1.00000
    334      -5.2160      1.00000
    335      -5.2007      1.00000
    336      -5.1798      1.00000
    337      -5.1496      1.00000
    338      -5.1264      1.00000
    339      -5.1000      1.00000
    340      -5.0814      1.00000
    341      -5.0492      1.00000
    342      -5.0393      1.00000
    343      -4.9921      1.00000
    344      -4.9667      1.00000
    345      -4.9643      1.00000
    346      -4.9373      1.00000
    347      -4.9300      1.00000
    348      -4.9146      1.00000
    349      -4.9025      1.00000
    350      -4.8844      1.00000
    351      -4.8733      1.00000
    352      -4.8603      1.00000
    353      -4.8414      1.00000
    354      -4.8074      1.00000
    355      -4.7954      1.00000
    356      -4.7831      1.00000
    357      -4.7657      1.00000
    358      -4.7536      1.00000
    359      -4.7391      1.00000
    360      -4.7302      1.00000
    361      -4.7069      1.00000
    362      -4.7041      1.00000
    363      -4.6948      1.00000
    364      -4.6696      1.00000
    365      -4.6580      1.00000
    366      -4.6451      1.00000
    367      -4.6335      1.00000
    368      -4.6192      1.00000
    369      -4.6022      1.00000
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    385      -4.4010      1.00000
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    679      10.7270      0.00000
    680      10.7516      0.00000
 Fermi energy:        -1.5002797335

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0750      1.00000
      2     -23.7400      1.00000
      3     -23.7113      1.00000
      4     -23.6903      1.00000
      5     -23.6180      1.00000
      6     -23.5902      1.00000
      7     -23.5589      1.00000
      8     -23.5327      1.00000
      9     -23.4780      1.00000
     10     -23.3276      1.00000
     11     -23.3125      1.00000
     12     -23.2804      1.00000
     13     -23.2345      1.00000
     14     -23.2087      1.00000
     15     -23.2028      1.00000
     16     -23.1805      1.00000
     17     -23.1578      1.00000
     18     -23.0845      1.00000
     19     -23.0197      1.00000
     20     -22.9855      1.00000
     21     -22.9739      1.00000
     22     -22.9544      1.00000
     23     -22.9400      1.00000
     24     -22.9302      1.00000
     25     -22.9153      1.00000
     26     -22.9055      1.00000
     27     -22.8770      1.00000
     28     -22.8591      1.00000
     29     -22.7586      1.00000
     30     -22.5877      1.00000
     31     -22.5598      1.00000
     32     -22.5405      1.00000
     33     -22.4665      1.00000
     34     -22.4564      1.00000
     35     -22.3774      1.00000
     36     -22.3593      1.00000
     37     -22.3191      1.00000
     38     -22.3017      1.00000
     39     -22.2794      1.00000
     40     -22.2716      1.00000
     41     -22.2585      1.00000
     42     -22.2486      1.00000
     43     -22.2217      1.00000
     44     -22.1922      1.00000
     45     -22.1180      1.00000
     46     -22.1014      1.00000
     47     -21.9585      1.00000
     48     -21.9004      1.00000
     49     -21.8781      1.00000
     50     -21.8593      1.00000
     51     -21.8513      1.00000
     52     -21.8454      1.00000
     53     -21.7978      1.00000
     54     -21.7967      1.00000
     55     -21.7750      1.00000
     56     -21.7675      1.00000
     57     -21.7622      1.00000
     58     -21.7539      1.00000
     59     -21.7497      1.00000
     60     -21.7487      1.00000
     61     -21.7431      1.00000
     62     -21.7342      1.00000
     63     -21.7275      1.00000
     64     -21.7200      1.00000
     65     -21.7136      1.00000
     66     -21.6730      1.00000
     67     -21.6675      1.00000
     68     -21.5128      1.00000
     69     -21.4995      1.00000
     70     -21.4727      1.00000
     71     -21.4303      1.00000
     72     -21.4154      1.00000
     73     -21.4024      1.00000
     74     -21.3739      1.00000
     75     -21.3581      1.00000
     76     -21.3376      1.00000
     77     -21.3220      1.00000
     78     -21.3061      1.00000
     79     -21.3013      1.00000
     80     -21.2965      1.00000
     81     -21.2770      1.00000
     82     -21.2693      1.00000
     83     -21.2576      1.00000
     84     -21.2371      1.00000
     85     -21.1681      1.00000
     86     -21.1441      1.00000
     87     -21.0880      1.00000
     88     -21.0799      1.00000
     89     -21.0739      1.00000
     90     -21.0646      1.00000
     91     -21.0556      1.00000
     92     -21.0358      1.00000
     93     -21.0028      1.00000
     94     -20.9988      1.00000
     95     -20.9875      1.00000
     96     -20.9814      1.00000
     97     -20.9622      1.00000
     98     -20.9588      1.00000
     99     -20.9551      1.00000
    100     -20.9372      1.00000
    101     -20.9293      1.00000
    102     -20.9209      1.00000
    103     -20.9162      1.00000
    104     -20.9083      1.00000
    105     -20.9004      1.00000
    106     -20.8944      1.00000
    107     -20.8862      1.00000
    108     -20.8733      1.00000
    109     -20.8703      1.00000
    110     -20.8663      1.00000
    111     -20.8606      1.00000
    112     -20.8557      1.00000
    113     -20.8250      1.00000
    114     -20.8162      1.00000
    115     -20.7321      1.00000
    116     -20.7180      1.00000
    117     -20.7115      1.00000
    118     -20.6915      1.00000
    119     -20.6675      1.00000
    120     -20.6589      1.00000
    121     -20.6348      1.00000
    122     -20.5478      1.00000
    123     -20.5426      1.00000
    124     -20.5296      1.00000
    125     -20.5097      1.00000
    126     -20.4963      1.00000
    127     -20.4838      1.00000
    128     -20.4569      1.00000
    129     -13.6558      1.00000
    130     -13.6059      1.00000
    131     -13.5946      1.00000
    132     -13.5884      1.00000
    133     -13.5627      1.00000
    134     -13.5415      1.00000
    135     -13.5346      1.00000
    136     -13.5221      1.00000
    137     -13.5109      1.00000
    138     -13.5097      1.00000
    139     -13.5084      1.00000
    140     -13.4775      1.00000
    141     -13.4685      1.00000
    142     -13.4647      1.00000
    143     -13.4409      1.00000
    144     -13.4396      1.00000
    145     -13.4351      1.00000
    146     -13.4290      1.00000
    147     -13.4132      1.00000
    148     -13.4120      1.00000
    149     -13.4113      1.00000
    150     -13.4107      1.00000
    151     -13.4089      1.00000
    152     -13.4067      1.00000
    153     -13.4003      1.00000
    154     -13.3949      1.00000
    155     -13.3937      1.00000
    156     -13.3828      1.00000
    157     -13.3822      1.00000
    158     -13.3769      1.00000
    159     -13.3760      1.00000
    160     -13.3696      1.00000
    161     -13.3674      1.00000
    162     -13.3653      1.00000
    163     -13.3632      1.00000
    164     -13.3557      1.00000
    165     -13.3551      1.00000
    166     -13.3544      1.00000
    167     -13.3451      1.00000
    168     -13.3416      1.00000
    169     -13.3372      1.00000
    170     -13.3359      1.00000
    171     -13.3353      1.00000
    172     -13.3237      1.00000
    173     -13.3167      1.00000
    174     -13.3016      1.00000
    175     -13.2929      1.00000
    176     -13.2839      1.00000
    177     -11.7061      1.00000
    178     -11.4480      1.00000
    179     -11.3779      1.00000
    180     -11.2799      1.00000
    181     -11.0593      1.00000
    182     -10.9937      1.00000
    183     -10.8780      1.00000
    184     -10.8411      1.00000
    185     -10.7471      1.00000
    186     -10.7443      1.00000
    187     -10.6855      1.00000
    188     -10.6467      1.00000
    189     -10.6033      1.00000
    190     -10.5820      1.00000
    191     -10.5433      1.00000
    192     -10.4495      1.00000
    193     -10.2143      1.00000
    194     -10.1358      1.00000
    195     -10.1036      1.00000
    196     -10.0434      1.00000
    197     -10.0100      1.00000
    198      -9.9845      1.00000
    199      -9.9482      1.00000
    200      -9.8698      1.00000
    201      -9.8483      1.00000
    202      -9.7987      1.00000
    203      -9.7571      1.00000
    204      -9.7002      1.00000
    205      -9.2693      1.00000
    206      -9.1317      1.00000
    207      -8.9910      1.00000
    208      -8.9431      1.00000
    209      -8.8994      1.00000
    210      -8.8355      1.00000
    211      -8.8271      1.00000
    212      -8.8108      1.00000
    213      -8.8010      1.00000
    214      -8.7733      1.00000
    215      -8.7564      1.00000
    216      -8.6650      1.00000
    217      -8.5631      1.00000
    218      -8.4678      1.00000
    219      -8.4032      1.00000
    220      -8.3750      1.00000
    221      -8.2767      1.00000
    222      -8.1887      1.00000
    223      -8.1419      1.00000
    224      -8.0376      1.00000
    225      -8.0014      1.00000
    226      -7.9946      1.00000
    227      -7.9662      1.00000
    228      -7.9553      1.00000
    229      -7.9221      1.00000
    230      -7.9018      1.00000
    231      -7.8902      1.00000
    232      -7.8870      1.00000
    233      -7.8403      1.00000
    234      -7.8303      1.00000
    235      -7.8176      1.00000
    236      -7.8017      1.00000
    237      -7.7768      1.00000
    238      -7.7671      1.00000
    239      -7.7380      1.00000
    240      -7.7176      1.00000
    241      -7.7050      1.00000
    242      -7.6725      1.00000
    243      -7.6530      1.00000
    244      -7.6501      1.00000
    245      -7.5830      1.00000
    246      -7.5303      1.00000
    247      -7.5183      1.00000
    248      -7.5124      1.00000
    249      -7.4776      1.00000
    250      -7.4544      1.00000
    251      -7.4495      1.00000
    252      -7.3942      1.00000
    253      -7.3641      1.00000
    254      -7.3492      1.00000
    255      -7.3195      1.00000
    256      -7.2919      1.00000
    257      -7.2433      1.00000
    258      -6.9967      1.00000
    259      -6.8893      1.00000
    260      -6.8750      1.00000
    261      -6.8419      1.00000
    262      -6.7827      1.00000
    263      -6.7584      1.00000
    264      -6.7488      1.00000
    265      -6.7382      1.00000
    266      -6.7061      1.00000
    267      -6.6947      1.00000
    268      -6.6836      1.00000
    269      -6.6816      1.00000
    270      -6.6532      1.00000
    271      -6.6355      1.00000
    272      -6.6024      1.00000
    273      -6.5865      1.00000
    274      -6.5676      1.00000
    275      -6.5439      1.00000
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--------------------------------------------------------------------------------------------------------


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.013 -13.316  -0.001  -0.012  -0.001   0.002
 -0.001 -14.302  -0.004  -0.001 -13.331  -0.004  -0.001   0.002
 -0.013  -0.004 -14.306  -0.012  -0.004 -13.334   0.001  -0.002
-13.316  -0.001  -0.012 -12.410  -0.001  -0.011  -0.001   0.002
 -0.001 -13.331  -0.004  -0.001 -12.424  -0.003  -0.001   0.002
 -0.012  -0.004 -13.334  -0.011  -0.003 -12.427   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.002  -0.002   0.002   0.002  -0.002  -3.606  13.705
 -0.003   0.000   0.004  -0.003   0.000   0.004   0.002  -0.007
  0.003   0.002   0.000   0.003   0.002   0.000   0.000  -0.001
 -0.003   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.003   0.004   0.000  -0.002   0.004   0.001  -0.002
 -0.002   0.001  -0.004  -0.002   0.001  -0.004   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.799   0.075  -0.148  -0.811  -0.079   0.138  -0.042   0.001   0.013  -0.009   0.028  -0.005   0.006
  0.075   2.550  -0.017  -0.079  -0.573   0.013  -0.055   0.000  -0.005   0.018  -0.009   0.001  -0.002
 -0.148  -0.017   2.517   0.138   0.013  -0.545   0.048  -0.001  -0.028  -0.005  -0.015  -0.018   0.011
 -0.811  -0.079   0.138   0.833   0.083  -0.126   0.047   0.002  -0.011   0.007  -0.025   0.004  -0.004
 -0.079  -0.573   0.013   0.083   0.608  -0.008   0.060   0.003   0.005  -0.018   0.007   0.001   0.001
  0.138   0.013  -0.545  -0.126  -0.008   0.585  -0.053  -0.003   0.024   0.004   0.012   0.014  -0.008
 -0.042  -0.055   0.048   0.047   0.060  -0.053   0.232   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.000  -0.001   0.002   0.003  -0.003   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.013  -0.005  -0.028  -0.011   0.005   0.024  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.009   0.018  -0.005   0.007  -0.018   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.028  -0.009  -0.015  -0.025   0.007   0.012  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.018   0.004   0.001   0.014  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.006  -0.002   0.011  -0.004   0.001  -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
  0.004   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.749   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.693   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.168
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000   0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    514.2881: real time    516.2979
    FORNL :  cpu time      0.8013: real time      0.8045
    STRESS:  cpu time      2.4084: real time      2.4178
    FORCOR:  cpu time      0.2130: real time      0.2139
    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  -14527.64158-13349.56056-14538.31033   289.93859  -263.89123   851.87781
  Hartree  8698.04967  9742.58354  8650.07917   181.06135  -190.42163   692.50537
  E(xc)   -3261.23730 -3257.20191 -3260.40898    -0.92156     0.10560     0.38033
  Local  -10015.92767-12219.32357 -9921.20158  -465.28249   454.45489 -1543.96950
  n-local  -530.22383  -580.38037  -543.83631    13.05063    -2.19904    -4.59276
  augment   652.06503   658.06976   652.02917    -4.10743     0.30771    -0.37028
  Kinetic 19625.36685 19639.24822 19610.68774   -11.35394    12.43136     2.58503
  Fock    -3085.37479 -3082.39373 -3085.08663    -0.08287    -1.03012     0.53721
  -------------------------------------------------------------------------------------
  Total     -47.70324   -51.73823   -38.82738     2.30227     9.75755    -1.04681
  in kB     -25.21788   -27.35094   -20.52573     1.21708     5.15824    -0.55338
  external pressure =      -24.36 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
 -----------------------------------------------------------------------------------------------
   0.482E+01 -.391E+01 0.234E+02   -.525E+01 0.429E+01 -.230E+02   0.313E+00 -.278E+00 -.317E+00
   0.204E+01 -.102E+02 0.250E+02   -.237E+01 0.988E+01 -.244E+02   0.241E+00 0.227E+00 -.415E+00
   0.279E+02 -.107E+02 0.321E+02   -.273E+02 0.938E+01 -.315E+02   -.454E+00 0.951E+00 -.439E+00
   0.527E+01 -.800E+01 0.287E+02   -.550E+01 0.765E+01 -.282E+02   0.167E+00 0.255E+00 -.354E+00
   0.388E+01 -.584E+01 0.276E+02   -.417E+01 0.561E+01 -.271E+02   0.214E+00 0.171E+00 -.389E+00
   0.714E+01 -.733E+01 0.236E+02   -.738E+01 0.704E+01 -.231E+02   0.181E+00 0.218E+00 -.350E+00
   -.142E+02 -.128E+02 0.355E+02   0.134E+02 0.123E+02 -.348E+02   0.584E+00 0.383E+00 -.485E+00
   0.274E+01 -.764E+00 0.186E+02   -.312E+01 0.567E+00 -.184E+02   0.283E+00 0.143E+00 -.201E+00
   -.520E+01 0.145E+02 -.293E+02   0.529E+01 -.138E+02 0.286E+02   -.651E-01 -.466E+00 0.470E+00
   -.678E+01 0.452E+01 -.202E+02   0.697E+01 -.426E+01 0.199E+02   -.137E+00 -.190E+00 0.204E+00
   -.862E+00 -.149E+02 -.382E+02   0.129E+01 0.143E+02 0.372E+02   -.315E+00 0.463E+00 0.777E+00
   -.434E+01 0.545E+01 -.252E+02   0.466E+01 -.519E+01 0.247E+02   -.238E+00 -.196E+00 0.335E+00
   -.292E+01 0.931E+01 -.270E+02   0.336E+01 -.889E+01 0.264E+02   -.324E+00 -.316E+00 0.450E+00
   -.572E+01 0.106E+01 -.325E+02   0.622E+01 -.113E+01 0.325E+02   -.367E+00 0.472E-01 0.157E-01
   -.310E+01 0.550E+01 -.277E+02   0.346E+01 -.527E+01 0.270E+02   -.269E+00 -.167E+00 0.493E+00
   -.474E+01 0.480E+01 -.278E+02   0.500E+01 -.450E+01 0.273E+02   -.198E+00 -.225E+00 0.323E+00
   -.139E+02 -.146E+01 -.481E+01   0.131E+02 0.127E+01 0.408E+01   0.928E+00 0.215E+00 0.757E+00
   -.107E+02 -.714E+01 -.697E+01   0.992E+01 0.645E+01 0.624E+01   0.797E+00 0.742E+00 0.768E+00
   -.119E+02 -.797E+01 -.531E+01   0.112E+02 0.720E+01 0.447E+01   0.753E+00 0.833E+00 0.866E+00
   -.115E+02 -.883E+01 -.385E+01   0.111E+02 0.822E+01 0.318E+01   0.483E+00 0.667E+00 0.688E+00
   -.116E+02 -.565E+01 -.738E+01   0.108E+02 0.507E+01 0.652E+01   0.789E+00 0.634E+00 0.899E+00
   -.128E+02 -.527E+01 -.534E+01   0.120E+02 0.467E+01 0.461E+01   0.818E+00 0.654E+00 0.763E+00
   -.113E+02 -.821E+01 -.621E+01   0.105E+02 0.758E+01 0.540E+01   0.785E+00 0.691E+00 0.835E+00
   0.121E+02 0.767E+01 0.593E+01   -.114E+02 -.705E+01 -.518E+01   -.794E+00 -.671E+00 -.786E+00
   0.128E+02 0.476E+01 0.525E+01   -.121E+02 -.420E+01 -.447E+01   -.796E+00 -.611E+00 -.811E+00
   0.160E+02 0.952E+01 0.625E+01   -.155E+02 -.777E+01 -.686E+01   -.529E+00 -.186E+01 0.653E+00
   0.118E+02 0.845E+01 0.641E+01   -.111E+02 -.786E+01 -.535E+01   -.740E+00 -.652E+00 -.110E+01
   0.111E+02 0.692E+01 0.400E+01   -.102E+02 -.619E+01 -.336E+01   -.893E+00 -.800E+00 -.663E+00
   0.999E+01 0.158E+01 0.201E+01   -.931E+01 -.968E+00 -.111E+01   -.720E+00 -.661E+00 -.933E+00
   0.125E+02 0.695E+01 0.713E+01   -.115E+02 -.619E+01 -.646E+01   -.976E+00 -.828E+00 -.689E+00
   0.130E+02 0.981E+01 0.263E+01   -.121E+02 -.933E+01 -.173E+01   -.962E+00 -.528E+00 -.940E+00
   -.187E+02 -.148E+02 -.172E+02   0.209E+02 0.149E+02 0.169E+02   -.210E+01 -.163E+00 0.396E+00
   -.167E+02 -.170E+02 -.217E+02   0.190E+02 0.178E+02 0.209E+02   -.224E+01 -.731E+00 0.761E+00
   -.219E+02 -.128E+02 -.132E+02   0.244E+02 0.126E+02 0.124E+02   -.240E+01 0.135E+00 0.812E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.603E+01 0.187E+02   -.237E+01 -.649E-01 0.831E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.199E+01 -.206E+00 0.636E+00
   -.192E+02 -.139E+02 -.166E+02   0.214E+02 0.143E+02 0.163E+02   -.218E+01 -.463E+00 0.312E+00
   -.194E+02 -.111E+02 -.167E+02   0.211E+02 0.113E+02 0.161E+02   -.169E+01 -.282E+00 0.576E+00
   -.186E+02 -.968E+01 -.199E+02   0.208E+02 0.991E+01 0.195E+02   -.216E+01 -.236E+00 0.396E+00
   0.250E+02 0.130E+02 0.209E+02   -.288E+02 -.122E+02 -.197E+02   0.369E+01 -.765E+00 -.123E+01
   0.198E+02 0.137E+02 0.187E+02   -.219E+02 -.140E+02 -.181E+02   0.206E+01 0.256E+00 -.637E+00
   0.196E+02 0.118E+02 0.185E+02   -.218E+02 -.126E+02 -.177E+02   0.215E+01 0.769E+00 -.816E+00
   0.196E+02 0.105E+02 0.175E+02   -.217E+02 -.109E+02 -.172E+02   0.202E+01 0.408E+00 -.400E+00
   0.169E+01 0.987E+01 0.196E+02   -.294E+01 -.102E+02 -.188E+02   0.125E+01 0.360E+00 -.817E+00
   0.184E+02 0.129E+02 0.174E+02   -.205E+02 -.133E+02 -.169E+02   0.208E+01 0.441E+00 -.489E+00
   0.179E+02 0.118E+02 0.170E+02   -.199E+02 -.121E+02 -.164E+02   0.199E+01 0.268E+00 -.603E+00
   0.175E+02 0.111E+02 0.176E+02   -.197E+02 -.114E+02 -.172E+02   0.215E+01 0.244E+00 -.468E+00
   -.687E+01 0.761E+01 -.212E+02   0.944E+01 -.743E+01 0.186E+02   -.253E+01 -.183E+00 0.257E+01
   0.280E+01 0.213E+01 -.366E+02   -.118E+01 -.244E+01 0.353E+02   -.161E+01 0.311E+00 0.130E+01
   -.805E+01 0.104E+02 -.235E+02   0.104E+02 -.103E+02 0.208E+02   -.229E+01 -.852E-01 0.265E+01
   -.856E+01 0.815E+01 -.287E+02   0.108E+02 -.825E+01 0.259E+02   -.224E+01 0.105E+00 0.282E+01
   -.769E+01 0.958E+01 -.259E+02   0.995E+01 -.941E+01 0.233E+02   -.222E+01 -.173E+00 0.256E+01
   -.123E+02 0.566E+01 -.288E+02   0.144E+02 -.557E+01 0.260E+02   -.209E+01 -.929E-01 0.275E+01
   -.873E+01 0.838E+01 -.249E+02   0.111E+02 -.830E+01 0.223E+02   -.234E+01 -.832E-01 0.261E+01
   -.867E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.230E+01 -.122E+00 0.248E+01
   0.117E+02 -.126E+02 0.276E+02   -.142E+02 0.128E+02 -.248E+02   0.245E+01 -.194E+00 -.278E+01
   0.833E+01 -.992E+01 0.235E+02   -.107E+02 0.985E+01 -.210E+02   0.233E+01 0.649E-01 -.243E+01
   0.761E+01 -.589E+01 0.287E+02   -.102E+02 0.436E+01 -.247E+02   0.254E+01 0.151E+01 -.396E+01
   0.751E+01 -.862E+01 0.264E+02   -.979E+01 0.843E+01 -.243E+02   0.225E+01 0.191E+00 -.208E+01
   0.236E+01 -.172E+02 0.247E+02   -.456E+01 0.171E+02 -.222E+02   0.216E+01 0.851E-01 -.255E+01
   0.717E+01 -.105E+02 0.223E+02   -.954E+01 0.104E+02 -.197E+02   0.235E+01 0.186E+00 -.260E+01
   0.510E+01 -.626E+01 0.247E+02   -.731E+01 0.593E+01 -.221E+02   0.218E+01 0.339E+00 -.250E+01
   0.748E+01 -.946E+01 0.253E+02   -.977E+01 0.922E+01 -.227E+02   0.225E+01 0.241E+00 -.250E+01
   0.159E+01 -.203E+02 0.545E+01   -.482E+01 0.193E+02 -.483E+01   0.318E+01 0.107E+01 -.631E+00
   -.303E-01 -.881E+01 -.130E+02   -.338E+01 0.687E+01 0.156E+02   0.336E+01 0.191E+01 -.257E+01
   0.314E+01 -.154E+02 -.113E+02   -.620E+01 0.135E+02 0.131E+02   0.301E+01 0.187E+01 -.172E+01
   0.860E+00 -.178E+02 -.132E+02   -.428E+01 0.157E+02 0.153E+02   0.337E+01 0.206E+01 -.204E+01
   -.494E+00 -.180E+02 -.114E+02   -.278E+01 0.160E+02 0.133E+02   0.322E+01 0.196E+01 -.184E+01
   0.184E+01 -.154E+02 -.133E+02   -.489E+01 0.135E+02 0.155E+02   0.301E+01 0.185E+01 -.216E+01
   -.290E+00 -.156E+02 -.109E+02   -.308E+01 0.137E+02 0.129E+02   0.332E+01 0.192E+01 -.192E+01
   0.145E+01 -.166E+02 -.134E+02   -.459E+01 0.147E+02 0.154E+02   0.309E+01 0.185E+01 -.192E+01
   0.114E+01 0.155E+02 0.116E+02   0.207E+01 -.136E+02 -.136E+02   -.316E+01 -.185E+01 0.196E+01
   -.174E+01 0.141E+02 0.118E+02   0.494E+01 -.121E+02 -.137E+02   -.315E+01 -.198E+01 0.189E+01
   0.142E+02 0.263E+02 0.185E+02   -.155E+02 -.258E+02 -.223E+02   0.134E+01 -.502E+00 0.373E+01
   -.186E+01 0.170E+02 0.114E+02   0.512E+01 -.152E+02 -.134E+02   -.321E+01 -.174E+01 0.197E+01
   -.358E+01 0.157E+02 0.124E+02   0.689E+01 -.136E+02 -.145E+02   -.326E+01 -.207E+01 0.198E+01
   -.136E+01 0.136E+02 0.961E+01   0.462E+01 -.117E+02 -.115E+02   -.322E+01 -.191E+01 0.182E+01
   -.486E+01 0.187E+02 0.178E+02   0.812E+01 -.166E+02 -.198E+02   -.320E+01 -.207E+01 0.190E+01
   -.268E+00 0.187E+02 0.120E+02   0.340E+01 -.167E+02 -.138E+02   -.308E+01 -.197E+01 0.177E+01
   0.631E+02 0.693E+02 -.137E+02   -.767E+02 -.839E+02 0.195E+02   0.110E+02 0.118E+02 -.472E+01
   0.639E+02 0.677E+02 -.214E+02   -.764E+02 -.804E+02 0.280E+02   0.102E+02 0.104E+02 -.536E+01
   0.641E+02 0.656E+02 -.197E+02   -.770E+02 -.784E+02 0.261E+02   0.104E+02 0.104E+02 -.523E+01
   0.653E+02 0.612E+02 -.193E+02   -.780E+02 -.738E+02 0.257E+02   0.103E+02 0.103E+02 -.519E+01
   -.158E+02 0.111E+03 -.346E+02   0.353E+01 -.127E+03 0.410E+02   0.101E+02 0.131E+02 -.516E+01
   0.634E+02 0.699E+02 -.193E+02   -.758E+02 -.831E+02 0.260E+02   0.100E+02 0.107E+02 -.547E+01
   0.646E+02 0.605E+02 -.246E+02   -.773E+02 -.729E+02 0.312E+02   0.103E+02 0.101E+02 -.540E+01
   0.640E+02 0.628E+02 -.207E+02   -.768E+02 -.754E+02 0.277E+02   0.103E+02 0.103E+02 -.565E+01
   -.657E+02 -.668E+02 0.172E+02   0.787E+02 0.798E+02 -.236E+02   -.105E+02 -.105E+02 0.519E+01
   -.645E+02 -.721E+02 0.163E+02   0.776E+02 0.844E+02 -.232E+02   -.106E+02 -.100E+02 0.560E+01
   -.659E+02 -.660E+02 0.208E+02   0.790E+02 0.789E+02 -.266E+02   -.106E+02 -.105E+02 0.477E+01
   -.617E+02 -.524E+02 0.156E+02   0.748E+02 0.645E+02 -.224E+02   -.106E+02 -.982E+01 0.551E+01
   -.624E+02 -.598E+02 0.217E+02   0.750E+02 0.722E+02 -.284E+02   -.101E+02 -.101E+02 0.545E+01
   -.638E+02 -.682E+02 0.242E+02   0.765E+02 0.812E+02 -.314E+02   -.102E+02 -.106E+02 0.586E+01
   -.618E+02 -.638E+02 0.228E+02   0.728E+02 0.767E+02 -.294E+02   -.895E+01 -.104E+02 0.537E+01
   -.669E+02 -.632E+02 0.189E+02   0.795E+02 0.761E+02 -.255E+02   -.102E+02 -.105E+02 0.533E+01
   -.386E+02 -.494E+02 -.791E+02   0.475E+02 0.587E+02 0.949E+02   -.717E+01 -.750E+01 -.128E+02
   -.180E+02 -.494E+02 -.103E+03   0.237E+02 0.571E+02 0.121E+03   -.460E+01 -.622E+01 -.150E+02
   -.284E+02 -.462E+02 -.817E+02   0.356E+02 0.541E+02 0.976E+02   -.587E+01 -.642E+01 -.129E+02
   -.290E+02 -.511E+02 -.904E+02   0.360E+02 0.593E+02 0.107E+03   -.562E+01 -.659E+01 -.134E+02
   -.300E+02 -.467E+02 -.883E+02   0.370E+02 0.548E+02 0.104E+03   -.574E+01 -.650E+01 -.130E+02
   -.325E+02 -.476E+02 -.893E+02   0.400E+02 0.551E+02 0.106E+03   -.606E+01 -.608E+01 -.131E+02
   -.324E+02 -.495E+02 -.863E+02   0.394E+02 0.575E+02 0.102E+03   -.567E+01 -.646E+01 -.131E+02
   -.327E+02 -.443E+02 -.863E+02   0.403E+02 0.521E+02 0.102E+03   -.614E+01 -.630E+01 -.128E+02
   0.347E+02 0.475E+02 0.885E+02   -.419E+02 -.555E+02 -.105E+03   0.585E+01 0.648E+01 0.133E+02
   0.306E+02 0.431E+02 0.839E+02   -.379E+02 -.508E+02 -.999E+02   0.586E+01 0.628E+01 0.130E+02
   0.394E+02 0.580E+02 0.956E+02   -.459E+02 -.710E+02 -.109E+03   0.529E+01 0.105E+02 0.107E+02
   0.318E+02 0.476E+02 0.872E+02   -.393E+02 -.553E+02 -.104E+03   0.610E+01 0.624E+01 0.132E+02
   0.256E+02 0.422E+02 0.877E+02   -.329E+02 -.499E+02 -.104E+03   0.595E+01 0.618E+01 0.129E+02
   0.307E+02 0.419E+02 0.800E+02   -.381E+02 -.497E+02 -.957E+02   0.594E+01 0.627E+01 0.127E+02
   0.253E+02 0.493E+02 0.928E+02   -.326E+02 -.574E+02 -.109E+03   0.594E+01 0.654E+01 0.128E+02
   0.302E+02 0.474E+02 0.867E+02   -.373E+02 -.553E+02 -.103E+03   0.575E+01 0.642E+01 0.130E+02
   -.104E+03 -.271E+01 0.107E+02   0.122E+03 0.550E+01 -.131E+02   -.145E+02 -.227E+01 0.191E+01
   -.493E+02 0.160E+02 -.739E+02   0.648E+02 -.203E+02 0.715E+02   -.127E+02 0.350E+01 0.208E+01
   -.102E+03 -.380E+01 0.115E+02   0.119E+03 0.608E+01 -.143E+02   -.142E+02 -.185E+01 0.226E+01
   -.999E+02 -.202E+01 0.650E+01   0.117E+03 0.394E+01 -.887E+01   -.141E+02 -.156E+01 0.189E+01
   -.992E+02 -.784E-01 0.930E+01   0.117E+03 0.159E+01 -.117E+02   -.141E+02 -.123E+01 0.193E+01
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 -----------------------------------------------------------------------------------------------
   -.119E+01 -.331E+01 0.430E+01   -.600E-12 0.213E-13 -.723E-12   0.161E+01 0.217E+01 -.367E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60799      2.76357      4.92350        -0.000253      0.004587     -0.005173
      1.61521     -1.00537     11.89913        -0.000269     -0.000225      0.001625
      2.01275     10.04354      4.98099        -0.002218      0.002774     -0.000398
     -0.17307      6.50450     11.86916        -0.000676     -0.000670      0.000348
     10.92159      2.64564      4.97666         0.001320     -0.000514      0.000293
      8.94919     -1.00346     11.84966        -0.000137     -0.000754      0.000515
      9.00719     10.07482      5.01875         0.001415      0.001060     -0.000253
      7.11744      6.52744     11.80013         0.000085     -0.001595      0.000286
     -0.09959      1.27843      1.86830         0.001361      0.000097     -0.000629
     -2.08353     -2.46247      8.83778         0.000935     -0.000879      0.000211
     -1.86358      8.61727      1.82963        -0.000344      0.001427      0.000585
     -3.85025      5.08425      8.78734         0.001328      0.000447     -0.000613
      7.30584      1.25214      1.88748         0.000836     -0.000430     -0.001238
      5.33015     -2.48341      8.89413        -0.000323     -0.003914      0.003032
      5.47631      8.72762      1.87655        -0.000079     -0.000362      0.000186
      3.47546      5.08534      8.79595        -0.000062      0.000108     -0.000317
      1.87466     -5.24949     12.33894         0.001141     -0.001505      0.000126
      2.03252      5.94801      5.46561        -0.000767      0.000089     -0.000196
      0.05378      2.30155     12.34066        -0.000270      0.000746     -0.000520
     11.16655     -1.59440      5.45666        -0.000126     -0.000343     -0.000297
      9.18071     -5.23567     12.34166         0.001321     -0.001755      0.000204
      9.35944      5.93204      5.45967         0.000374     -0.001294      0.000002
      7.37617      2.28480     12.33960        -0.002226      0.001634     -0.001642
     -0.29458      5.43627      1.40839        -0.000889      0.000376     -0.001289
     -2.27723      1.81404      8.30102         0.001475      0.000310     -0.001140
     -2.11740     13.01762      1.35932        -0.001034      0.001033     -0.002155
     -4.09427      9.29936      8.31250         0.000434      0.000007     -0.000616
      7.02192      5.43812      1.42577        -0.000534     -0.000581      0.000680
      5.04549      1.78305      8.30121         0.000907     -0.001264     -0.001806
      5.22355     12.95608      1.41671        -0.001156      0.001296      0.001512
      3.23986      9.32114      8.29439         0.001586     -0.000063     -0.000278
      3.83186      5.40917      1.16510        -0.004956     -0.000941      0.001078
      1.84846      1.77457      8.05019         0.005536     -0.001128     -0.002908
      2.02231     12.89950      1.17801        -0.001394     -0.000522      0.003135
      0.03746      9.30571      8.02205        -0.004537      0.002849      0.001853
     11.15876      5.38581      1.17397        -0.001148     -0.000366      0.000208
      9.18716      1.74348      8.06528        -0.000702      0.001361     -0.007918
      9.33954     12.91125      1.16894        -0.000724     -0.000263      0.000768
      7.36600      9.24542      8.07523        -0.005608     -0.006169      0.003685
     -0.32184     -1.49440      5.75408         0.002235      0.000500     -0.001570
     -2.27221     -5.17030     12.56250         0.001537      0.000083     -0.000815
     -2.09508      5.98161      5.70382         0.000625      0.003586     -0.002673
     -4.07853      2.33350     12.58021        -0.001383     -0.001215     -0.002096
      7.13317     -1.53959      5.71874         0.002559     -0.001492      0.001505
      5.05767     -5.18138     12.58369         0.001564      0.000262     -0.000455
      5.22951      5.98234      5.71738        -0.000074     -0.002490      0.001465
      3.24497      2.34328     12.58592        -0.004411      0.006449      0.005242
      3.78802      2.45101      1.03515         0.002456     -0.001160     -0.000720
      1.71090     -1.22649      8.04225        -0.001768     -0.000183      0.001208
      1.96427      9.92896      1.07293        -0.002704     -0.000250     -0.001775
     -0.02137      6.30342      7.94891        -0.004856      0.003709     -0.002214
     11.10649      2.40635      1.07909         0.000844      0.000787     -0.000337
      9.16685     -1.23931      7.97885         0.007049     -0.000419     -0.000430
      9.30677      9.92672      1.07633        -0.000271     -0.001365      0.000515
      7.31737      6.26831      7.95624         0.000246     -0.000627      0.000270
     -0.23102      1.47413      5.80858        -0.006795      0.002075      0.001025
     -2.21776     -2.19317     12.67137        -0.002588     -0.002603      0.001504
     -2.05890      8.95708      5.81763        -0.003358     -0.000575     -0.004643
     -4.01730      5.31178     12.67213        -0.002254     -0.001142     -0.001296
      7.08832      1.44028      5.81692         0.000675     -0.001238      0.001488
      5.09789     -2.20248     12.69154         0.008047      0.000404      0.003962
      5.30002      8.96214      5.81165         0.001461      0.001701      0.000860
      3.28966      5.32308     12.67548        -0.001335      0.000586      0.001316
      3.62205     -0.15484      2.65457        -0.002409     -0.000434      0.000062
      1.63504     -3.85056      9.63506        -0.001412      0.001493      0.000637
      1.82754      7.31640      2.73491        -0.001890     -0.000473     -0.000620
     -0.14794      3.69889      9.61809         0.000569      0.001778     -0.000717
     10.95297     -0.20673      2.74382        -0.002831      0.001444      0.005339
      8.97515     -3.85497      9.63144         0.007668     -0.003511     -0.000269
      9.16334      7.31199      2.73903         0.000903     -0.001063      0.000931
      7.18217      3.65666      9.62315         0.001712     -0.000664     -0.001299
     -0.09118      4.07205      4.13311        -0.000211      0.002399     -0.001300
     -2.07274      0.42355     11.01433         0.000884      0.000026     -0.001540
     -2.06220     11.53624      4.10071         0.005937      0.002693     -0.003405
     -3.87127      7.92573     11.02075        -0.007081      0.004051      0.003815
      7.22215      4.05678      4.14938         0.000518     -0.001518      0.000453
      5.23690      0.41299     11.02351        -0.002077     -0.000479     -0.000777
      5.48068     11.56086      4.12183        -0.002246      0.000231      0.002997
      3.45015      7.93553     11.01086         0.002223     -0.000358      0.000453
     -1.82239     -1.98433      5.83856         0.001229      0.000023     -0.001740
     -3.79652     -5.61605     12.71001         0.001038     -0.000213      0.001123
     -3.62134      5.54602      5.83317         0.000853      0.001184      0.000137
     -5.60557      1.89326     12.71681        -0.001694     -0.001309     -0.001876
      5.61088     -2.03432      5.87063         0.003186      0.003204      0.003928
      3.53722     -5.64195     12.72558         0.002110     -0.001941     -0.000972
      3.69837      5.55237      5.84960         0.000288      0.000218     -0.000581
      1.71801      1.90658     12.73673        -0.000929      0.000614     -0.000039
      5.35913      5.84905      1.03779         0.000976     -0.000076      0.001701
      3.38227      2.18020      7.91067        -0.001374     -0.001446     -0.000447
      3.54694     13.34121      1.06300        -0.001501     -0.001475      0.000356
      1.57330      9.71618      7.88610         0.002172      0.001211      0.001545
     12.68663      5.82799      1.03186         0.000857      0.000668     -0.000995
     10.70713      2.19868      7.90596        -0.000209     -0.000483     -0.002547
     10.86540     13.36205      1.02521        -0.001139      0.000084     -0.000019
      8.89101      9.68953      7.93526         0.003099     -0.000425      0.000103
      3.93076      1.38843      2.25487        -0.000673     -0.001710      0.001798
      1.82031     -2.25334      9.27933        -0.005242      0.001828      0.002935
      2.09084      8.88372      2.31068        -0.001653     -0.000845     -0.002157
      0.10229      5.27358      9.20053        -0.000936      0.002086     -0.000098
     11.22010      1.35863      2.31675         0.000631     -0.002862      0.003786
      9.27358     -2.29211      9.20943         0.002454      0.000400      0.001364
      9.42393      8.88132      2.31593        -0.000673     -0.000736      0.000175
      7.45081      5.21881      9.18750         0.001694     -0.000856      0.001214
     -0.35340      2.50579      4.56318        -0.000560      0.003170     -0.000528
     -2.33858     -1.14368     11.43814         0.001385     -0.000273     -0.001529
     -2.22786     10.00828      4.55975         0.004648      0.003617      0.000678
     -4.14328      6.36153     11.44429         0.000225     -0.000845     -0.001171
      6.95751      2.49027      4.58487        -0.000022     -0.001229      0.000096
      4.97234     -1.15185     11.45769        -0.002808      0.001015      0.000562
      5.18727     10.00381      4.56592         0.001705     -0.002870     -0.000414
      3.18003      6.37020     11.43772        -0.001522      0.000218      0.000302
      5.05351      2.37937      0.09055         0.004317     -0.001331      0.001410
      2.97652     -1.42340      7.07940        -0.000339     -0.001209      0.004799
      3.22152      9.87556      0.10890        -0.003032      0.001143     -0.002032
      1.23961      6.22741      6.98911         0.000961      0.002191      0.001328
     12.36960      2.32128      0.12131         0.000689     -0.001651     -0.000453
     10.40874     -1.33218      6.99883         0.002378     -0.001548      0.003507
     10.57450      9.84630      0.12423         0.000226     -0.001643      0.000244
      8.57130      6.20896      6.98678        -0.000378     -0.001408      0.000076
     -1.48499      1.54635      6.77282         0.003572      0.001776     -0.002743
     -3.47390     -2.12326     13.63791         0.001294     -0.000734     -0.002167
     -3.31150      9.04138      6.77440        -0.000794      0.004170     -0.001164
     -5.28329      5.38446     13.62859        -0.003946     -0.001202     -0.002961
      5.81047      1.46670      6.76238        -0.001656     -0.005485     -0.002190
      3.84122     -2.13614     13.65589        -0.001978     -0.000661      0.001075
      4.03039      9.05856      6.76087        -0.000055      0.000661     -0.000455
      2.02707      5.40590     13.63401        -0.000477      0.000980      0.001144
      4.83518     -1.09494      2.13017        -0.003013     -0.000487     -0.000942
      2.88565     -4.65434      8.95632         0.000907      0.004288     -0.004044
      3.05822      6.45348      2.11189        -0.001590     -0.002528      0.000070
      1.08779      2.84568      8.97557         0.000596      0.002023     -0.001480
     12.18301     -1.08019      2.12639        -0.001188     -0.003371      0.000743
     10.19643     -4.74240      9.01812         0.000306     -0.000919      0.002465
     10.39940      6.44627      2.11960        -0.000235     -0.000598      0.001335
      8.41836      2.78160      9.02185         0.002072     -0.000061      0.004471
     -1.32129      4.94472      4.74962         0.001023      0.003929     -0.003047
     -3.30733      1.28482     11.63847         0.000488      0.000047     -0.001199
      0.50047     -2.55013      4.82895        -0.003371      0.002784     -0.000676
     -5.10104      8.80802     11.62783         0.002692     -0.001592     -0.002205
      5.98855      4.92354      4.77208        -0.000051     -0.001957      0.001331
      4.00798      1.28914     11.63860        -0.000762     -0.000240     -0.001590
      4.27943     12.45938      4.75725         0.000304     -0.002868      0.001926
      2.22876      8.81383     11.63327         0.002201      0.002423     -0.001578
      3.64367     -0.16659      4.26857        -0.004613     -0.001893     -0.000631
      1.75218     -3.92532     11.22189         0.001621     -0.002042      0.000290
      1.91704      7.27565      4.33514        -0.001065      0.000430     -0.000183
     -0.05414      3.63388     11.21475         0.002094      0.001469     -0.000733
     11.03257     -0.26015      4.34291        -0.002666      0.000449     -0.000845
      9.04226     -3.89885     11.22861        -0.000641     -0.001355      0.001907
      9.24423      7.26625      4.33841        -0.000998     -0.001246      0.000302
      7.24697      3.61943     11.22210        -0.002144     -0.001036     -0.000608
     -0.16970      4.10946      2.53484         0.001695      0.000567     -0.001375
     -2.15306      0.47769      9.41637         0.002366     -0.000425      0.000203
     -1.96344     11.70195      2.54057         0.003124      0.004062      0.000947
     -3.94902      7.96580      9.42230         0.001211     -0.000794     -0.001584
      7.13297      4.10526      2.55115        -0.001311     -0.001570      0.000574
      5.15226      0.44906      9.42280        -0.001155     -0.000448     -0.000053
      5.37592     11.61210      2.52725        -0.000078      0.000003      0.000320
      3.35968      7.98891      9.41192         0.001325     -0.000480     -0.000630
      3.67025      3.90264      1.75422         0.001550     -0.001763      0.000644
      1.67058      0.26914      8.65259        -0.000657      0.001954     -0.000201
      1.84190     11.39760      1.77349        -0.001421     -0.001458      0.000554
     -0.15476      7.79681      8.58933        -0.000651      0.003742      0.002028
     11.00286      3.87926      1.76415        -0.000108     -0.000733      0.000615
      9.05776      0.23309      8.65555         0.002172     -0.000776      0.002225
      9.21157     11.40237      1.76175         0.000851     -0.000616      0.000548
      7.20324      7.73622      8.65255        -0.000160     -0.000445     -0.000868
     -0.12647     -0.01194      5.14043         0.000149      0.003094     -0.001720
     -2.11338     -3.66201     11.97384        -0.000028      0.000040     -0.000939
     -1.92487      7.50005      5.12727        -0.001529      0.003521     -0.001191
     -3.90798      3.84040     11.99396        -0.001922     -0.002237     -0.003282
      7.21626     -0.03283      5.12540         0.005819     -0.002084      0.001194
      5.20525     -3.67167     11.99586         0.000286     -0.000805     -0.001111
      5.39899      7.48969      5.13192         0.002030     -0.001967      0.001996
      3.40140      3.84987     11.99472        -0.002546     -0.002178     -0.000778
      1.31406      4.53962      4.72770         0.000770      0.001230      0.000434
     -0.66954      0.89203     11.61116         0.000941      0.000689     -0.001664
     -0.50006     11.96460      4.63589        -0.000335      0.005161      0.005495
     -2.46469      8.37934     11.62150         0.001698     -0.000653      0.001046
      8.62999      4.52313      4.73526        -0.000824     -0.000871     -0.000556
      6.64554      0.87968     11.60851        -0.001208     -0.000555     -0.000242
      6.88909     12.01348      4.71568         0.001057      0.000637      0.002124
      4.86103      8.39429     11.59889         0.001001     -0.002705     -0.000066
      2.21066     -0.61933      2.08757        -0.000733      0.003583     -0.003312
      0.23968     -4.33159      9.03485        -0.001274     -0.000293      0.001200
      0.41950      6.84844      2.14860        -0.001634      0.000500      0.000217
     -1.55238      3.22386      9.02971         0.001503      0.000765      0.000886
      9.54637     -0.67369      2.15388        -0.001443      0.000605     -0.000310
      7.56648     -4.30369      9.02539        -0.000713     -0.000124     -0.000114
      7.75710      6.84424      2.15132        -0.002255     -0.001456     -0.000547
      5.78365      3.18774      9.01428         0.003598     -0.001775     -0.004882
      1.17552      1.77228      6.56738         0.001143      0.001985     -0.000384
     -0.81837     -1.88366     13.44304         0.000330     -0.001026      0.001363
     -0.65763      9.36299      6.53615         0.002518     -0.000461      0.000830
     -2.62838      5.62705     13.45886        -0.001547     -0.002422     -0.000636
      8.47542      1.75622      6.59818        -0.000098      0.000775      0.002706
      6.49973     -1.89530     13.45715        -0.005167     -0.002439     -0.002541
      6.69108      9.27246      6.58980        -0.000826     -0.000576     -0.000265
      4.68447      5.62925     13.45416         0.000087     -0.000427      0.000612
      2.38772      2.12652      0.28104         0.004124     -0.000102     -0.001062
      0.33581     -1.52575      7.23776        -0.002723      0.001850     -0.002635
      0.56410      9.61548      0.30775        -0.002796      0.000619     -0.001949
     -1.41485      5.96485      7.18125         0.002048      0.004445      0.000383
      9.70944      2.10428      0.30492         0.000362      0.000081     -0.001106
      7.77370     -1.54860      7.20349         0.002173     -0.002644      0.001915
      7.90995      9.62649      0.30253        -0.000198      0.000037     -0.000743
      5.91398      5.95768      7.19427        -0.000344     -0.003206      0.001537
      3.93242     -1.40739      5.54439         0.002011      0.005260      0.005925
 -----------------------------------------------------------------------------------
    total drift:                               -0.012036      0.005859      0.053643


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.80845203 eV

  energy  without entropy=    -2095.80845203  energy(sigma->0) =    -2095.80845203

 d Force = 0.3543105E-04[ 0.259E-04, 0.449E-04]  d Energy = 0.3557322E-04-0.142E-06
 d Force = 0.1900260E-01[ 0.190E-01, 0.190E-01]  d Ewald  = 0.1900277E-01-0.163E-06


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


    POTLOK:  cpu time      2.8766: real time      2.8868


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.125E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1046
 eigenvalue spectrum of G is  3.0258  0.1440  0.1440


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   4909.3476: real time   4939.9351
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.103
    3        0.036   6.042   0.036   6.114
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.036   6.041   0.035   6.112
    8        0.032   6.032   0.031   6.095
    9        0.034   6.036   0.032   6.102
   10        0.033   6.032   0.031   6.096
   11        0.034   6.036   0.033   6.102
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.033   6.033   0.031   6.097
   15        0.034   6.035   0.032   6.100
   16        0.032   6.032   0.031   6.095
   17        0.426   0.474   0.000   0.901
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.471   0.000   0.896
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.424   0.471   0.000   0.895
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.424   0.468   0.000   0.892
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.027   0.000   1.690
   39        0.664   1.026   0.000   1.691
   40        0.666   1.030   0.000   1.696
   41        0.664   1.024   0.000   1.688
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.668   1.034   0.000   1.702
   45        0.664   1.026   0.000   1.690
   46        0.664   1.026   0.000   1.690
   47        0.663   1.024   0.000   1.688
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.702
   50        0.666   1.026   0.000   1.692
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.700
   54        0.665   1.025   0.000   1.690
   55        0.666   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.665   1.024   0.000   1.690
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.666   1.027   0.000   1.693
   63        0.665   1.026   0.000   1.691
   64        0.670   1.036   0.000   1.705
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.026   0.000   1.692
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.043   0.000   1.715
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.691
   77        0.667   1.025   0.000   1.691
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.556   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.563   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.697   0.000   5.254
   90        1.557   3.697   0.000   5.254
   91        1.556   3.695   0.000   5.251
   92        1.556   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.253
   94        1.557   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.298
   97        1.559   3.734   0.000   5.293
   98        1.557   3.730   0.000   5.287
   99        1.557   3.726   0.000   5.283
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.287
  106        1.558   3.732   0.000   5.290
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.285
  109        1.557   3.730   0.000   5.287
  110        1.557   3.728   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.562   3.645   0.000   5.207
  114        1.557   3.701   0.000   5.258
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.704   0.000   5.262
  118        1.557   3.700   0.000   5.258
  119        1.557   3.702   0.000   5.259
  120        1.558   3.703   0.000   5.261
  121        1.557   3.703   0.000   5.260
  122        1.558   3.704   0.000   5.262
  123        1.558   3.708   0.000   5.265
  124        1.557   3.696   0.000   5.254
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.746   0.000   5.302
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.301
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.556   3.745   0.000   5.300
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.760   0.000   5.316
  139        1.555   3.746   0.000   5.301
  140        1.556   3.746   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.308
  143        1.556   3.749   0.000   5.304
  144        1.565   3.635   0.000   5.200
  145        1.561   3.694   0.000   5.255
  146        1.559   3.688   0.000   5.247
  147        1.559   3.686   0.000   5.245
  148        1.559   3.687   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.246
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.564   3.669   0.000   5.233
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.685   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.726   0.000   5.287
  162        1.561   3.721   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.722   0.000   5.283
  167        1.561   3.724   0.000   5.285
  168        1.562   3.725   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.285
  171        1.561   3.725   0.000   5.287
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.596   3.351   0.000   4.947
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.253
  182        1.560   3.694   0.000   5.255
  183        1.559   3.693   0.000   5.253
  184        1.560   3.698   0.000   5.258
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.253
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.695   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.283
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.735   0.000   5.294
  200        1.560   3.734   0.000   5.293
  201        1.560   3.738   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.560   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.738   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.439   0.668   5.778   6.884
--------------------------------------------------
tot        238.817 628.484   6.287 873.588



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.001
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.002   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.004  -0.010   0.000  -0.014
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.133   0.000   0.142
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.015   0.000   0.015
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.010   0.157   0.000   0.168
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000  -0.000
  138       -0.000   0.005   0.000   0.005
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143       -0.000   0.000   0.000   0.000
  144        0.009   0.162   0.000   0.171
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.002   0.073   0.000   0.075
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.020   0.750   0.000   0.771
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.002   0.000   0.002
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.003   0.000   0.003
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.020   0.056   4.173   4.249
--------------------------------------------------
tot          0.075   1.382   4.173   5.629


 total amount of memory used by VASP MPI-rank0   969784. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     838310. 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):    69570.273
                            User time (sec):    69494.507
                          System time (sec):       75.763
                         Elapsed time (sec):    70055.714
  
                   Maximum memory used (kb):      748168.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      8885485
                          Major page faults:          193
                 Voluntary context switches:       682150
