 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.06.20  22:42:44
 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 = 4
   MAGMOM = 207*0 4
   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  0.357  0.358- 176 2.91  86 2.95 144 2.98  96 3.02  89 3.05 192 3.10 124 3.14 140 3.22
                           108 3.38 160 3.38  18 3.60  64 3.69  46 3.70  33 3.72  29 3.79  60 3.82
   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 3.48  32 3.61  65 3.63  19 3.68  28 3.69  61 3.77  47 3.79
   3  0.443  0.843  0.362- 146 2.84 126 2.86  98 2.91  91 2.95  84 3.09 194 3.17 178 3.18 110 3.20
                           142 3.32 162 3.49  66 3.53  62 3.55  31 3.60  35 3.70  44 3.85  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 3.33
                           111 3.38 163 3.52  67 3.60  34 3.66  17 3.66  30 3.70  63 3.75  45 3.79
   5  0.930  0.352  0.362- 100 2.97 180 2.97  93 2.97 148 2.98  82 3.02 196 3.06 120 3.08 136 3.33
                           104 3.41 164 3.44  68 3.62  37 3.66  22 3.67  25 3.72  42 3.78  56 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 3.44
                           138 3.51 166 3.52  39 3.56  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 3.03 199 3.07 123 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 3.01 200 3.07  94 3.07 132 3.35
                           100 3.36 168 3.52  72 3.59  41 3.65  21 3.66  26 3.70  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 3.04 201 3.05 117 3.06 133 3.29
                           101 3.32 169 3.36  73 3.61  40 3.68  27 3.68  53 3.72  20 3.76  39 3.77
  11  0.066  0.637  0.133-  92 2.90 186 2.90  83 2.93 202 3.03 118 3.05 106 3.09 154 3.16 134 3.24
                           102 3.41 170 3.49  24 3.57  43 3.63  36 3.67  23 3.68  74 3.70  54 3.80
  12  0.069  0.648  0.639- 155 2.96 107 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 3.62  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 3.41 172 3.48  76 3.60  45 3.62  30 3.70  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 3.28
                           173 3.33  97 3.53  77 3.59  31 3.62  44 3.77  35 3.77 208 3.80  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 3.08 130 3.32
                            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 1.75 147 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 3.06  78 3.11  40 3.18  53 3.24
                             7 3.69  10 3.76   5 4.28
  21  0.891  0.088  0.897- 116 1.74 183 1.74 149 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 1.74 186 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 1.74  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 3.70   8 3.71
  27  0.108  0.912  0.604- 155 1.74 185 1.74 122 1.74  95 1.75  75 3.05  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 1.75 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.24
                            15 3.66   2 3.69  13 4.22
  29  0.609  0.412  0.603- 191 1.74 157 1.75 124 1.75  89 1.75  77 3.05  71 3.13  33 3.21  60 3.24
                            16 3.69   1 3.79  14 4.31
  30  0.609  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.24
                            13 3.70   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 3.60  14 3.62  16 4.27
  32  0.383  0.401  0.085-  88 1.59 130 1.61 160 1.63 193 1.63  48 2.96  57 3.08  28 3.20   2 3.61
                            15 3.77
  33  0.384  0.402  0.585-  89 1.59 131 1.61 192 1.63 161 1.63  49 3.00  56 3.07  29 3.21   1 3.72
                            16 3.76
  34  0.382  0.900  0.086-  90 1.59 128 1.62 162 1.63 195 1.63  50 2.97  59 3.08  30 3.21   4 3.66
                            13 3.85
  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 3.67
  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 1.63 166 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 3.56
                            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  0.915-  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  0.623  0.099  0.415- 142 1.60  84 1.61 205 1.62 172 1.62  60 2.98  53 3.06  14 3.77   3 3.85

  45  0.617  0.100  0.915-  85 1.59 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.19  13 3.62
                             4 3.79
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.98  55 3.08  18 3.21  16 3.66
                             1 3.70
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.98  54 3.08  19 3.20  15 3.63
                             2 3.79
  48  0.328  0.200  0.075- 112 1.58 200 1.62  96 1.62 160 1.62  32 2.96  41 3.07  64 3.08  17 3.23
                            13 3.81   1 3.91   9 4.14
  49  0.325  0.202  0.584- 113 1.60  97 1.61 161 1.62 201 1.62  33 3.00  40 3.07  65 3.07   2 3.87
                            14 3.92  10 4.08
  50  0.327  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.97  43 3.07  66 3.10  19 3.25
                            15 3.80   3 3.91  11 4.12
  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 3.09  18 3.24
                            16 3.80   4 3.93  12 4.11
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.98  45 3.08  68 3.10  21 3.24
                             9 3.71   5 3.91  13 4.05
  53  0.831  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 3.89  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 3.80   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 3.09  26 3.23
                             8 3.82  12 3.90   4 4.10
  60  0.672  0.301  0.423- 124 1.59 196 1.62 108 1.62 172 1.63  44 2.98  37 3.09  76 3.11  29 3.24
                             1 3.82  13 3.94   5 4.10
  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 3.10  28 3.24
                             2 3.77  14 3.82   6 4.12
  62  0.673  0.801  0.422- 126 1.59 198 1.62 174 1.62 110 1.63  46 2.98  39 3.08  78 3.11  31 3.25
                             3 3.55  15 3.95   7 3.95
  63  0.671  0.801  0.921- 127 1.59 111 1.62 175 1.63 199 1.63  47 2.98  38 3.08  79 3.10  30 3.24
                             4 3.75  16 3.89   8 4.11
  64  0.321  0.084  0.194- 184 1.59 144 1.61 128 1.62  96 1.62  48 3.08  26 3.12   1 3.69  13 4.01
                             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 3.63
                            14 4.01  10 4.05
  66  0.322  0.583  0.199- 186 1.60 146 1.60 130 1.63  98 1.65  18 3.06  50 3.10  24 3.13   3 3.53
                            15 4.00  11 4.02
  67  0.323  0.585  0.699- 187 1.59 147 1.60 131 1.63  99 1.65  19 3.07  51 3.09  25 3.13   4 3.60
                            16 3.97  12 4.04
  68  0.822  0.083  0.199- 188 1.59 148 1.60 132 1.63 100 1.64  20 3.06  52 3.10  30 3.13   5 3.62
                             9 3.99  13 4.02
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.61
                            10 3.93  14 3.97
  70  0.823  0.583  0.199- 190 1.59 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.58
                            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 4.05
  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 3.59
                             5 4.00   1 4.01
  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  0.911  0.298- 154 1.57 138 1.58 106 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 3.05  59 3.09  17 3.13  12 3.62
                             8 3.99   4 4.05
  76  0.677  0.416  0.302- 180 1.59 156 1.60 140 1.63 108 1.65  28 3.06  60 3.11  22 3.13  13 3.60
                             1 3.92   5 4.04
  77  0.677  0.417  0.801- 181 1.60 157 1.60 141 1.63 109 1.65  29 3.05  61 3.10  23 3.13  14 3.59
                             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  0.677  0.917  0.800- 183 1.60 159 1.60 143 1.63 111 1.64  31 3.06  63 3.10  21 3.13  16 3.61
                             4 3.99   8 4.01
  80  0.009  0.074  0.425-  40 1.58  20 1.75  10 3.04   7 3.10
  81  0.010  0.075  0.924-  41 1.60  21 1.76   9 2.96   8 3.03
  82  0.009  0.575  0.424-  42 1.59  22 1.75  12 3.00   5 3.02
  83  0.009  0.575  0.925-  43 1.60  23 1.76  11 2.93   6 3.03
  84  0.516  0.072  0.426-  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 2.95  16 2.99
  87  0.510  0.576  0.926-  47 1.60  19 1.76  15 2.95   2 3.03
  88  0.491  0.426  0.075-  32 1.59  28 1.76   2 2.94  15 3.00
  89  0.491  0.424  0.575-  33 1.59  29 1.75  16 3.04   1 3.05
  90  0.491  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 2.95  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-  48 1.62  64 1.62   1 3.02  13 3.40
  97  0.351  0.177  0.674-  49 1.61  65 1.65   2 2.91  14 3.53
  98  0.354  0.673  0.168-  50 1.62  66 1.65   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  0.856  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 3.41
 105  0.146  0.328  0.831-  57 1.62  73 1.65  10 2.93   6 3.39
 106  0.140  0.826  0.332-  74 1.60  58 1.65  11 3.09   7 3.44
 107  0.146  0.827  0.832-  59 1.62  75 1.64  12 2.96   8 3.41
 108  0.646  0.327  0.333-  60 1.62  76 1.65  13 2.99   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  0.156  0.514-  49 1.60 208 1.81  14 3.16
 114  0.385  0.661  0.008-  50 1.59  19 1.75  15 3.08
 115  0.385  0.661  0.508-  51 1.59  18 1.74  16 3.09
 116  0.886  0.159  0.009-  52 1.59  21 1.74   9 2.98
 117  0.887  0.158  0.509-  53 1.58  20 1.74  10 3.06
 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  0.493-  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  0.613  0.337  0.492-  60 1.59  29 1.75   1 3.14
 125  0.615  0.340  0.992-  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 3.41
 129  0.375  0.006  0.651-  35 1.61  65 1.63  14 3.28
 130  0.374  0.504  0.153-  32 1.61  66 1.63  15 3.32
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.28
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.35
 133  0.874  0.003  0.655-  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 3.33
 137  0.125  0.496  0.846-  43 1.61  73 1.63   6 3.32
 138  0.130  0.001  0.351-  74 1.58  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 3.33
 144  0.369  0.141  0.311-  64 1.61 208 1.81   1 2.98
 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  0.637  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  0.637  0.315-  70 1.60  22 1.75   7 2.90
 151  0.872  0.637  0.816-  71 1.60  23 1.75   8 2.97
 152  0.127  0.363  0.184-  72 1.60  24 1.74   9 2.91
 153  0.128  0.364  0.685-  73 1.60  25 1.74  10 3.00
 154  0.130  0.867  0.185-  74 1.57  26 1.78  11 3.16
 155  0.128  0.862  0.685-  75 1.60  27 1.74  12 2.96
 156  0.626  0.363  0.185-  76 1.60  28 1.75  13 2.93
 157  0.626  0.363  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  0.322  0.127-  48 1.62  32 1.63   1 3.38
 161  0.364  0.323  0.629-  49 1.62  33 1.63   2 3.48
 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 3.52
 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 3.49
 171  0.137  0.679  0.872-  59 1.62  43 1.63  12 3.44
 172  0.637  0.179  0.372-  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  0.636  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  0.958  0.336-  74 1.71 208 2.04   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 1.74   8 2.94
 184  0.200  0.033  0.153-  64 1.59  26 1.74   9 3.01
 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 2.90
 187  0.203  0.533  0.656-  67 1.59  25 1.74  12 2.97
 188  0.702  0.031  0.156-  68 1.59  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 1.75  15 2.97
 191  0.703  0.530  0.656-  71 1.60  29 1.74  16 2.99
 192  0.295  0.350  0.478-  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  0.295  0.849  0.978-  34 1.63  59 1.63   4 3.05
 196  0.794  0.350  0.479-  60 1.62  37 1.63   5 3.06
 197  0.794  0.349  0.978-  61 1.63  36 1.63   6 3.06
 198  0.795  0.849  0.479-  62 1.62  39 1.63   7 2.91
 199  0.794  0.849  0.978-  38 1.63  63 1.63   8 3.07
 200  0.206  0.151  0.021-  48 1.62  41 1.63   9 3.07
 201  0.204  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-  42 1.63  51 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  0.523-  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  0.400  0.099  0.401- 144 1.81 113 1.81  84 1.82 178 2.04  14 3.80   3 3.98   1 4.24

  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)
     0.431281009  0.357150244  0.358370223
     0.431265083  0.353043384  0.864694166
     0.443055186  0.843425072  0.362130727
     0.431281551  0.851534059  0.862658989
     0.929800752  0.351663278  0.361660925
     0.930633787  0.351572839  0.861331102
     0.921753607  0.847137040  0.364809287
     0.927284849  0.850680709  0.857616827
     0.067010371  0.150983887  0.135842165
     0.068154456  0.148197417  0.642310864
     0.065584267  0.637411808  0.132900400
     0.069435771  0.648201484  0.638709547
     0.572619437  0.149995350  0.137333553
     0.575519069  0.149095339  0.646251413
     0.569698807  0.646694413  0.136354714
     0.569906005  0.648573974  0.639312606
     0.391980006  0.086497257  0.896914442
     0.391001370  0.588327178  0.397228258
     0.391392437  0.588597765  0.897026428
     0.890948106  0.086620071  0.396664938
     0.891103088  0.087579573  0.897072818
     0.890746144  0.587356041  0.396869486
     0.890989920  0.587639140  0.896954379
     0.108792956  0.411299130  0.102426260
     0.109624558  0.413588282  0.603352499
     0.107228664  0.913799065  0.099049392
     0.108382567  0.911910535  0.604257662
     0.608721808  0.411993473  0.103535858
     0.609012205  0.411629421  0.603423265
     0.608642646  0.911606844  0.102923782
     0.608875901  0.912749222  0.602894373
     0.383109394  0.400914016  0.084659673
     0.383515968  0.402108570  0.585275007
     0.382488969  0.899599735  0.085626054
     0.382306032  0.901920821  0.583131785
     0.883028586  0.399625294  0.085308927
     0.884252014  0.400653634  0.586168848
     0.881876551  0.899963725  0.084936017
     0.883036482  0.900000506  0.586880471
     0.116990314  0.103695532  0.418452606
     0.116709924  0.099591576  0.913260056
     0.116622092  0.598972478  0.414741073
     0.116790487  0.599307152  0.914536779
     0.623440298  0.099498550  0.415412004
     0.617297433  0.099613532  0.914754024
     0.616840376  0.599673014  0.415431172
     0.616910223  0.600073339  0.914773393
     0.327848510  0.199638741  0.075323499
     0.325315837  0.202251291  0.584266588
     0.327037532  0.698279174  0.078055815
     0.327124000  0.699610156  0.577843561
     0.827919159  0.198115914  0.078423664
     0.831323433  0.199277189  0.579760995
     0.828061246  0.698197678  0.078215858
     0.827639718  0.697872688  0.578256316
     0.173119493  0.302983980  0.422259765
     0.172244586  0.301451322  0.921081102
     0.170884836  0.800785726  0.423051740
     0.172286832  0.800590486  0.921124062
     0.672363281  0.301156292  0.422717699
     0.672053533  0.301492086  0.922439521
     0.673076537  0.801219437  0.422366908
     0.671331531  0.801428472  0.921286778
     0.320545213  0.083875790  0.193603973
     0.322046174  0.083979978  0.700282645
     0.322039906  0.583177082  0.198792130
     0.323119440  0.585387652  0.699150543
     0.822087986  0.083135928  0.199383435
     0.822823403  0.083709052  0.699939155
     0.822744261  0.583003095  0.199077462
     0.822888560  0.582946818  0.699411987
     0.177598744  0.416591872  0.300438165
     0.177845331  0.416924472  0.800653232
     0.163659804  0.911345177  0.298148744
     0.177940908  0.916126771  0.801115386
     0.676968026  0.416315051  0.301518899
     0.677126909  0.416593852  0.801276081
     0.679989605  0.914464194  0.299574987
     0.677493450  0.916521204  0.800436268
     0.008938995  0.074233576  0.424624567
     0.009503415  0.075137834  0.923877304
     0.008936236  0.574722253  0.424010126
     0.009262131  0.575017062  0.924542404
     0.515512270  0.071557026  0.426077591
     0.510066549  0.074211487  0.925193273
     0.509140790  0.575666078  0.425186847
     0.509790336  0.576347280  0.925678916
     0.490907672  0.425597354  0.075332195
     0.490929482  0.424367493  0.575247322
     0.490520078  0.924895754  0.077281380
     0.489964124  0.924529410  0.573172689
     0.990565394  0.424080419  0.075075219
     0.990992778  0.425265102  0.574726533
     0.989492110  0.924733180  0.074795816
     0.990419456  0.924618704  0.576650226
     0.354892469  0.172052302  0.163954150
     0.351103340  0.177297738  0.674027563
     0.353609757  0.672597678  0.168125448
     0.354335265  0.675426882  0.668882058
     0.853725907  0.172235219  0.168436879
     0.856471062  0.172724768  0.669218190
     0.854207845  0.672473326  0.168348565
     0.854402869  0.671474204  0.667735924
     0.146338724  0.327562732  0.331665121
     0.146055044  0.327591765  0.831364800
     0.140409363  0.826092478  0.331532869
     0.145839577  0.827045247  0.831874762
     0.645719387  0.327484125  0.333122267
     0.645838793  0.327761229  0.832726111
     0.647128223  0.826634990  0.331911389
     0.645742902  0.827316676  0.831285178
     0.386160496  0.161489711  0.006573288
     0.381247394  0.156110130  0.514112387
     0.384705380  0.660595998  0.008089019
     0.384563681  0.660552211  0.507956818
     0.885654662  0.158674758  0.008865837
     0.886741317  0.158402091  0.508523488
     0.886345478  0.659345459  0.009067752
     0.884851839  0.659746648  0.507886690
     0.115969278  0.341854952  0.492235765
     0.115114917  0.340267185  0.991368566
     0.113975485  0.840191596  0.492598833
     0.114389193  0.839247528  0.990865575
     0.612848547  0.336831128  0.491676501
     0.614698080  0.340054186  0.992487959
     0.614928557  0.841089604  0.491396538
     0.613679199  0.840763212  0.990980778
     0.372722621  0.002494390  0.155052380
     0.374890871  0.006347279  0.651124058
     0.374342302  0.503926344  0.153403431
     0.375299746  0.505948720  0.652627843
     0.874304089  0.003315966  0.154346404
     0.874356824  0.003135646  0.655304364
     0.875346043  0.503538754  0.154009605
     0.875773262  0.503465888  0.655510659
     0.125402604  0.496328004  0.345441719
     0.125419646  0.496245655  0.846110912
     0.129748278  0.000765835  0.351233499
     0.125732951  0.996223584  0.845445180
     0.624602984  0.495951433  0.346758143
     0.625013537  0.496543644  0.846065629
     0.630702980  0.996666838  0.345788025
     0.625887757  0.996633979  0.845730243
     0.368523842  0.140757802  0.310937165
     0.373594220  0.135125889  0.815652047
     0.372774434  0.636807135  0.315105413
     0.373711221  0.637460607  0.815201392
     0.872131659  0.135978389  0.315598063
     0.872057628  0.137107565  0.816058349
     0.872970598  0.636509312  0.315354065
     0.872434849  0.636867184  0.815630868
     0.127421970  0.362758342  0.184253283
     0.127867729  0.364199370  0.684515688
     0.129597955  0.867488597  0.184801920
     0.127845050  0.862495122  0.684970977
     0.626420302  0.363104337  0.185333095
     0.626492351  0.362536808  0.684962391
     0.628420279  0.861495471  0.183682097
     0.626918805  0.863738306  0.684215482
     0.364007510  0.321541462  0.127461976
     0.363787450  0.323319471  0.629083406
     0.362471240  0.820674610  0.128850907
     0.360683347  0.821527355  0.624275641
     0.864410579  0.320229962  0.128160980
     0.867276387  0.321077348  0.629099055
     0.865078158  0.820560434  0.128046105
     0.863699631  0.820129864  0.628998347
     0.137084691  0.180570154  0.373821189
     0.135517310  0.179134340  0.870494220
     0.136868486  0.679590200  0.372826507
     0.136543068  0.678802267  0.871889830
     0.637103757  0.178721257  0.372261729
     0.635537712  0.179214288  0.871982190
     0.636285083  0.679286303  0.372876166
     0.635598011  0.679419234  0.871825180
     0.298005084  0.468663123  0.343553356
     0.298206029  0.469133091  0.843978050
     0.292558429  0.958120716  0.335581561
     0.298389651  0.967462269  0.844643417
     0.797316307  0.468129288  0.344162885
     0.797493690  0.468360738  0.843893131
     0.800388671  0.965429945  0.342697546
     0.797966198  0.967893830  0.843205970
     0.200463713  0.032571422  0.152700468
     0.201882205  0.030884180  0.656622307
     0.201637811  0.531296773  0.156132057
     0.202799619  0.533095215  0.656259827
     0.701724803  0.031214245  0.156462397
     0.702142807  0.032378169  0.655878977
     0.702452405  0.531186852  0.156386366
     0.702511293  0.530387486  0.655527606
     0.295477959  0.349676314  0.477509167
     0.294712988  0.349279091  0.977102418
     0.293570022  0.853356431  0.475079374
     0.294582213  0.849461019  0.978238745
     0.794444152  0.349515000  0.479394778
     0.794475599  0.348957168  0.978095145
     0.795163930  0.849149418  0.478897934
     0.793680054  0.849260781  0.977815078
     0.205569356  0.151385091  0.020635423
     0.203626089  0.153803398  0.526080239
     0.204622996  0.650365532  0.022461609
     0.204660353  0.650082796  0.522147634
     0.705641636  0.150722373  0.022217122
     0.709122745  0.151496991  0.523454287
     0.705846082  0.650891270  0.022018597
     0.705168347  0.650383374  0.522791935
     0.400394035  0.099299662  0.401432871

  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=    676
   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=       4.0000    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          114
 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) 
   0.43128101  0.35715024  0.35837022
   0.43126508  0.35304338  0.86469417
   0.44305519  0.84342507  0.36213073
   0.43128155  0.85153406  0.86265899
   0.92980075  0.35166328  0.36166092
   0.93063379  0.35157284  0.86133110
   0.92175361  0.84713704  0.36480929
   0.92728485  0.85068071  0.85761683
   0.06701037  0.15098389  0.13584217
   0.06815446  0.14819742  0.64231086
   0.06558427  0.63741181  0.13290040
   0.06943577  0.64820148  0.63870955
   0.57261944  0.14999535  0.13733355
   0.57551907  0.14909534  0.64625141
   0.56969881  0.64669441  0.13635471
   0.56990601  0.64857397  0.63931261
   0.39198001  0.08649726  0.89691444
   0.39100137  0.58832718  0.39722826
   0.39139244  0.58859777  0.89702643
   0.89094811  0.08662007  0.39666494
   0.89110309  0.08757957  0.89707282
   0.89074614  0.58735604  0.39686949
   0.89098992  0.58763914  0.89695438
   0.10879296  0.41129913  0.10242626
   0.10962456  0.41358828  0.60335250
   0.10722866  0.91379906  0.09904939
   0.10838257  0.91191054  0.60425766
   0.60872181  0.41199347  0.10353586
   0.60901221  0.41162942  0.60342326
   0.60864265  0.91160684  0.10292378
   0.60887590  0.91274922  0.60289437
   0.38310939  0.40091402  0.08465967
   0.38351597  0.40210857  0.58527501
   0.38248897  0.89959973  0.08562605
   0.38230603  0.90192082  0.58313179
   0.88302859  0.39962529  0.08530893
   0.88425201  0.40065363  0.58616885
   0.88187655  0.89996372  0.08493602
   0.88303648  0.90000051  0.58688047
   0.11699031  0.10369553  0.41845261
   0.11670992  0.09959158  0.91326006
   0.11662209  0.59897248  0.41474107
   0.11679049  0.59930715  0.91453678
   0.62344030  0.09949855  0.41541200
   0.61729743  0.09961353  0.91475402
   0.61684038  0.59967301  0.41543117
   0.61691022  0.60007334  0.91477339
   0.32784851  0.19963874  0.07532350
   0.32531584  0.20225129  0.58426659
   0.32703753  0.69827917  0.07805581
   0.32712400  0.69961016  0.57784356
   0.82791916  0.19811591  0.07842366
   0.83132343  0.19927719  0.57976100
   0.82806125  0.69819768  0.07821586
   0.82763972  0.69787269  0.57825632
   0.17311949  0.30298398  0.42225976
   0.17224459  0.30145132  0.92108110
   0.17088484  0.80078573  0.42305174
   0.17228683  0.80059049  0.92112406
   0.67236328  0.30115629  0.42271770
   0.67205353  0.30149209  0.92243952
   0.67307654  0.80121944  0.42236691
   0.67133153  0.80142847  0.92128678
   0.32054521  0.08387579  0.19360397
   0.32204617  0.08397998  0.70028265
   0.32203991  0.58317708  0.19879213
   0.32311944  0.58538765  0.69915054
   0.82208799  0.08313593  0.19938344
   0.82282340  0.08370905  0.69993915
   0.82274426  0.58300310  0.19907746
   0.82288856  0.58294682  0.69941199
   0.17759874  0.41659187  0.30043817
   0.17784533  0.41692447  0.80065323
   0.16365980  0.91134518  0.29814874
   0.17794091  0.91612677  0.80111539
   0.67696803  0.41631505  0.30151890
   0.67712691  0.41659385  0.80127608
   0.67998960  0.91446419  0.29957499
   0.67749345  0.91652120  0.80043627
   0.00893900  0.07423358  0.42462457
   0.00950342  0.07513783  0.92387730
   0.00893624  0.57472225  0.42401013
   0.00926213  0.57501706  0.92454240
   0.51551227  0.07155703  0.42607759
   0.51006655  0.07421149  0.92519327
   0.50914079  0.57566608  0.42518685
   0.50979034  0.57634728  0.92567892
   0.49090767  0.42559735  0.07533219
   0.49092948  0.42436749  0.57524732
   0.49052008  0.92489575  0.07728138
   0.48996412  0.92452941  0.57317269
   0.99056539  0.42408042  0.07507522
   0.99099278  0.42526510  0.57472653
   0.98949211  0.92473318  0.07479582
   0.99041946  0.92461870  0.57665023
   0.35489247  0.17205230  0.16395415
   0.35110334  0.17729774  0.67402756
   0.35360976  0.67259768  0.16812545
   0.35433527  0.67542688  0.66888206
   0.85372591  0.17223522  0.16843688
   0.85647106  0.17272477  0.66921819
   0.85420784  0.67247333  0.16834857
   0.85440287  0.67147420  0.66773592
   0.14633872  0.32756273  0.33166512
   0.14605504  0.32759176  0.83136480
   0.14040936  0.82609248  0.33153287
   0.14583958  0.82704525  0.83187476
   0.64571939  0.32748412  0.33312227
   0.64583879  0.32776123  0.83272611
   0.64712822  0.82663499  0.33191139
   0.64574290  0.82731668  0.83128518
   0.38616050  0.16148971  0.00657329
   0.38124739  0.15611013  0.51411239
   0.38470538  0.66059600  0.00808902
   0.38456368  0.66055221  0.50795682
   0.88565466  0.15867476  0.00886584
   0.88674132  0.15840209  0.50852349
   0.88634548  0.65934546  0.00906775
   0.88485184  0.65974665  0.50788669
   0.11596928  0.34185495  0.49223576
   0.11511492  0.34026718  0.99136857
   0.11397548  0.84019160  0.49259883
   0.11438919  0.83924753  0.99086558
   0.61284855  0.33683113  0.49167650
   0.61469808  0.34005419  0.99248796
   0.61492856  0.84108960  0.49139654
   0.61367920  0.84076321  0.99098078
   0.37272262  0.00249439  0.15505238
   0.37489087  0.00634728  0.65112406
   0.37434230  0.50392634  0.15340343
   0.37529975  0.50594872  0.65262784
   0.87430409  0.00331597  0.15434640
   0.87435682  0.00313565  0.65530436
   0.87534604  0.50353875  0.15400960
   0.87577326  0.50346589  0.65551066
   0.12540260  0.49632800  0.34544172
   0.12541965  0.49624565  0.84611091
   0.12974828  0.00076583  0.35123350
   0.12573295  0.99622358  0.84544518
   0.62460298  0.49595143  0.34675814
   0.62501354  0.49654364  0.84606563
   0.63070298  0.99666684  0.34578803
   0.62588776  0.99663398  0.84573024
   0.36852384  0.14075780  0.31093716
   0.37359422  0.13512589  0.81565205
   0.37277443  0.63680714  0.31510541
   0.37371122  0.63746061  0.81520139
   0.87213166  0.13597839  0.31559806
   0.87205763  0.13710757  0.81605835
   0.87297060  0.63650931  0.31535407
   0.87243485  0.63686718  0.81563087
   0.12742197  0.36275834  0.18425328
   0.12786773  0.36419937  0.68451569
   0.12959795  0.86748860  0.18480192
   0.12784505  0.86249512  0.68497098
   0.62642030  0.36310434  0.18533309
   0.62649235  0.36253681  0.68496239
   0.62842028  0.86149547  0.18368210
   0.62691881  0.86373831  0.68421548
   0.36400751  0.32154146  0.12746198
   0.36378745  0.32331947  0.62908341
   0.36247124  0.82067461  0.12885091
   0.36068335  0.82152735  0.62427564
   0.86441058  0.32022996  0.12816098
   0.86727639  0.32107735  0.62909905
   0.86507816  0.82056043  0.12804611
   0.86369963  0.82012986  0.62899835
   0.13708469  0.18057015  0.37382119
   0.13551731  0.17913434  0.87049422
   0.13686849  0.67959020  0.37282651
   0.13654307  0.67880227  0.87188983
   0.63710376  0.17872126  0.37226173
   0.63553771  0.17921429  0.87198219
   0.63628508  0.67928630  0.37287617
   0.63559801  0.67941923  0.87182518
   0.29800508  0.46866312  0.34355336
   0.29820603  0.46913309  0.84397805
   0.29255843  0.95812072  0.33558156
   0.29838965  0.96746227  0.84464342
   0.79731631  0.46812929  0.34416289
   0.79749369  0.46836074  0.84389313
   0.80038867  0.96542994  0.34269755
   0.79796620  0.96789383  0.84320597
   0.20046371  0.03257142  0.15270047
   0.20188220  0.03088418  0.65662231
   0.20163781  0.53129677  0.15613206
   0.20279962  0.53309521  0.65625983
   0.70172480  0.03121425  0.15646240
   0.70214281  0.03237817  0.65587898
   0.70245241  0.53118685  0.15638637
   0.70251129  0.53038749  0.65552761
   0.29547796  0.34967631  0.47750917
   0.29471299  0.34927909  0.97710242
   0.29357002  0.85335643  0.47507937
   0.29458221  0.84946102  0.97823875
   0.79444415  0.34951500  0.47939478
   0.79447560  0.34895717  0.97809515
   0.79516393  0.84914942  0.47889793
   0.79368005  0.84926078  0.97781508
   0.20556936  0.15138509  0.02063542
   0.20362609  0.15380340  0.52608024
   0.20462300  0.65036553  0.02246161
   0.20466035  0.65008280  0.52214763
   0.70564164  0.15072237  0.02221712
   0.70912275  0.15149699  0.52345429
   0.70584608  0.65089127  0.02201860
   0.70516835  0.65038337  0.52279194
   0.40039404  0.09929966  0.40143287

 position of ions in cartesian coordinates  (Angst):
   3.60986676  2.75347576  4.93035942
   1.61493438 -1.00547598 11.89622562
   2.01601279 10.03791580  4.98209540
  -0.17217318  6.50496865 11.86822621
  10.92017365  2.64694183  4.97563199
   8.94962037 -1.00303068 11.84995750
   9.00522319 10.07417207  5.01894630
   7.11764867  6.52895529 11.79885752
  -0.10118974  1.27835269  1.86887932
  -2.08445746 -2.46180193  8.83673703
  -1.86238706  8.61403500  1.82840732
  -3.85226944  5.08283494  8.78719110
   7.30391885  1.25259833  1.88939743
   5.32985620 -2.47707433  8.89095002
   5.47604160  8.72838987  1.87593083
   3.47617581  5.08403235  8.79548781
   1.87153547 -5.24868595 12.33950335
   2.03289182  5.94583801  5.46495763
   0.05405516  2.30035948 12.34104402
  11.16664895 -1.59399635  5.45720762
   9.17945242 -5.23356811 12.34168224
   9.35936533  5.93385522  5.46002174
   7.37718777  2.28647117 12.34005279
  -0.29401376  5.43660216  1.40915244
  -2.27814370  1.81323868  8.30075851
  -2.11339574 13.01712935  1.36269442
  -4.09475140  9.29968036  8.31321149
   7.02333036  5.43894036  1.42441799
   5.04495046  1.78326742  8.30173208
   5.22513013 12.95587495  1.41599721
   3.24015718  9.32224612  8.29445573
   3.83279782  5.41017815  1.16472461
   1.84761732  1.77262595  8.05205332
   2.02374437 12.90163808  1.17801981
   0.03821108  9.30373149  8.02256746
  11.15896988  5.38605934  1.17365686
   9.18538471  1.74422185  8.06435054
   9.34149078 12.91214992  1.16852647
   7.36624238  9.24748349  8.07414085
  -0.32025492 -1.49633467  5.75695639
  -2.27336582 -5.17114883 12.56438183
  -2.09477035  5.97802737  5.70589414
  -4.07709033  2.33353048 12.58194664
   7.12671604 -1.53724023  5.71512463
   5.05452428 -5.18172771 12.58493544
   5.22845670  5.98352188  5.71538834
   3.24625626  2.34332352 12.58520191
   3.78518504  2.45186405  1.03628008
   1.71878456 -1.22517601  8.03817977
   1.96649436  9.92974811  1.07387053
  -0.02058274  6.30029038  7.94981352
  11.10469207  2.40632845  1.07893130
   9.16068403 -1.23699624  7.97619305
   9.30644178  9.92735405  1.07607236
   7.31688365  6.27115088  7.95549209
  -0.23082163  1.47247749  5.80933425
  -2.21783391 -2.19298277 12.67198164
  -2.05964851  8.95191903  5.82023002
  -4.01514718  5.31203828 12.67257267
   7.08815588  1.44165150  5.81563438
   5.09912003 -2.20228903 12.69067039
   5.29890810  8.96344123  5.81080829
   3.29248420  5.32345054 12.67481128
   3.62570397 -0.15250120  2.66355045
   1.63641999 -3.85072353  9.63429692
   1.82866578  7.31738724  2.73492770
  -0.14929521  3.69698844  9.61872177
  10.95332488 -0.20582805  2.74306272
   8.97543695 -3.85228913  9.62957128
   9.16377028  7.31268757  2.73885322
   7.18036691  3.65837764  9.62231864
  -0.09089858  4.07029553  4.13334603
  -2.07372988  0.42270525 11.01516798
  -2.06799098 11.52639950  4.10184879
  -3.87215289  7.92561466 11.02152617
   7.22185993  4.05824154  4.14821447
   5.23975473  0.41318581 11.02373696
   5.47964688 11.56288429  4.12147066
   3.44785728  7.93650454 11.01218304
  -1.82165098 -1.98440899  5.84186855
  -3.79806551 -5.61637652 12.71045102
  -3.62187508  5.54570445  5.83341523
  -5.60466731  1.89522964 12.71960128
   5.60381584 -2.03526513  5.86185885
   3.53358944 -5.63991485 12.72855576
   3.69834327  5.55130386  5.84960424
   1.71906061  1.90693268 12.73523711
   5.36022153  5.84944023  1.03639971
   3.38091505  2.18054610  7.91409518
   3.54847193 13.34293629  1.06321606
   1.57356040  9.71640858  7.88555294
  12.68698149  5.82850719  1.03286431
  10.70596740  2.19784588  7.90693030
  10.86915288 13.35864144  1.02902036
   8.89139913  9.69235813  7.93339594
   3.92899754  1.38987424  2.25563631
   1.83022030 -2.25582995  9.27308669
   2.09082359  8.88589457  2.31302389
   0.10386741  5.27189026  9.20229624
  11.21874798  1.35989161  2.31730847
   9.26970957 -2.28947343  9.20692065
   9.42443937  8.88239554  2.31609347
   7.44893413  5.22082471  9.18652804
  -0.35215071  2.50358321  4.56295794
  -2.33961191 -1.14480828 11.43768932
  -2.23406115 10.00072010  4.56113845
  -4.14368633  6.36152895 11.44470524
   6.95856673  2.49176108  4.58300495
   4.97649784 -1.15220048 11.45641787
   5.18620887 10.00611365  4.56634603
   3.18155071  6.36991547 11.43659390
   5.04974667  2.38025090  0.09043349
   2.98282911 -1.40671130  7.07301747
   3.22476948  9.87402334  0.11128651
   1.23898344  6.22330928  6.98833083
  12.36866702  2.32118341  0.12197376
  10.40253547 -1.33143772  6.99612694
  10.57470866  9.84807279  0.12475165
   8.57167592  6.21170845  6.98736604
  -1.48582776  1.54599542  6.77204489
  -3.47357669 -2.12256782 13.63897733
  -3.31135017  9.03661186  6.77703989
  -5.27940236  5.38405165 13.63205732
   5.81405680  1.47453817  6.76435069
   3.84193201 -2.13394444 13.65437763
   4.02944122  9.05889402  6.76049905
   2.02957059  5.40600110 13.63364225
   4.83624971 -1.09469196  2.13316820
   2.88533700 -4.65909399  8.95798654
   3.06050363  6.45715914  2.11048240
   1.08593237  2.84221109  8.97867520
  12.18455298 -1.07718321  2.12345557
  10.19778065 -4.73791067  9.01549804
  10.39949029  6.44690482  2.11882198
   8.41566192  2.78382741  9.01833619
  -1.32139941  4.94063462  4.75249261
  -3.30790148  1.28348890 11.64056229
   0.50415927 -2.55320624  4.83217432
  -5.10145192  8.80629697 11.63140333
   5.98830846  4.92535971  4.77060360
   4.01054630  1.28830028 11.63993930
   4.27808826 12.46147952  4.75725699
   2.22349766  8.81038637 11.63532515
   3.65807527 -0.15396345  4.27778839
   1.74953904 -3.92409731 11.22151757
   1.91717306  7.27447414  4.33513401
  -0.05622947  3.63257826 11.21531758
  11.03493898 -0.25986345  4.34191175
   9.04356816 -3.89726655 11.22710736
   9.24542388  7.26818023  4.33855490
   7.25079485  3.62051917 11.22122619
  -0.17101118  4.10921145  2.53490622
  -2.15510462  0.47794246  9.41737944
  -1.95920842 11.69461078  2.54245422
  -3.95196778  7.96727064  9.42364318
   7.13407314  4.10652920  2.54976198
   5.15425158  0.44968141  9.42352505
   5.37485893 11.61267178  2.52704801
   3.35827405  7.99148050  9.41324929
   3.66894904  3.90414397  1.75358697
   1.66849357  0.26801836  8.65475727
   1.84318939 11.39924622  1.77269550
  -0.15230984  7.79445635  8.58861336
  11.00209476  3.87931937  1.76320368
   9.05291299  0.23419027  8.65497257
   9.21027864 11.40340610  1.76162326
   7.20346150  7.73895750  8.65358706
  -0.12560930 -0.01450452  5.14292958
  -2.11458938 -3.66282156 11.97602117
  -1.92216182  7.49630229  5.12924502
  -3.90476645  3.84027316 11.99522159
   7.21280947 -0.03091832  5.12147496
   5.20480721 -3.67248464 11.99649226
   5.39547953  7.49137012  5.12992821
   3.40471341  3.85002229 11.99433215
   1.31446318  4.53843895  4.72651302
  -0.67036353  0.89138353 11.61121896
  -0.49658649 11.95640657  4.61683925
  -2.46515840  8.37968033 11.62037289
   8.62916689  4.52596111  4.73489876
   6.64761018  0.88039008 11.61005066
   6.88885455 12.01435099  4.71473903
   4.85807938  8.39666580 11.60059689
   2.21356149 -0.62526317  2.10081124
   0.24046281 -4.33029192  9.03362994
   0.42087223  6.84879163  2.14802210
  -1.55348366  3.22388002  9.02864304
   9.54728614 -0.67314020  2.15256682
   7.56714102 -4.30239963  9.02340340
   7.75748418  6.84528182  2.15152081
   5.78024179  3.18851181  9.01856934
   1.17435521  1.77113601  6.56944040
  -0.81819953 -1.88288778 13.44270758
  -0.65807079  9.36249349  6.53601196
  -2.62614273  5.62982904 13.45834085
   8.47759784  1.75494158  6.59538212
   6.50083321 -1.89497732 13.45636524
   6.69056941  9.27135121  6.58854667
   4.68833383  5.62991178 13.45251215
   2.38456580  2.12562990  0.28389650
   0.34138398 -1.52878636  7.23766790
   0.56626333  9.61524310  0.30902066
  -1.41531740  5.96226338  7.18356420
   9.70702532  2.10411527  0.30565708
   7.76593313 -1.54429198  7.20154078
   7.90933797  9.62638328  0.30292583
   5.91377639  5.96207833  7.19242832
   3.91515496 -1.43815460  5.52280353



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


 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   :      20742.73 KBytes
  max/ min on nodes  :       1240.66        469.13


 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   :      11340.07 KBytes
  max/ min on nodes  :        733.09        155.95

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

 total amount of memory used by VASP MPI-rank0   126145. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25752. kBytes
   fftplans  :       3797. kBytes
   grid      :       9406. kBytes
   one-center:        279. kBytes
   HF        :        259. kBytes
   wavefun   :      56652. kBytes

     INWAV:  cpu time      6.9442: real time     13.7988
 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      0.0141: real time      0.0142


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




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


    POTLOK:  cpu time      0.1826: real time      0.1834
    SETDIJ:  cpu time      2.6956: real time      2.7066
    TRIAL :  cpu time    281.4126: real time    283.4513
    CORREC:  cpu time    306.6491: real time    315.8377
    CHARGE:  cpu time      0.1653: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time    591.1092: real time    602.3900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095781E+04  (-0.9261439E-03)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0061802 magnetization       3.3696556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.36374071
  -exchange      EXHF   =      4801.87491177
  -V(xc)+E(xc)   XCENC  =      1967.17717934
  PAW double counting   =    318929.78699349  -318052.25690716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.16677901
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78120200 eV

  energy without entropy =    -2095.78120200  energy(sigma->0) =    -2095.78120200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1819: real time      0.1830
    SETDIJ:  cpu time      2.6906: real time      2.7019
    TRIAL :  cpu time    328.8239: real time    337.5213
    CORREC:  cpu time    343.2650: real time    354.7206
    CHARGE:  cpu time      1.3244: real time      1.3311
    --------------------------------------------
      LOOP:  cpu time    676.2974: real time    696.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9270988E-03  (-0.3937039E-03)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0063152 magnetization       3.3697955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.35948698
  -exchange      EXHF   =      4801.88338224
  -V(xc)+E(xc)   XCENC  =      1967.18028061
  PAW double counting   =    318928.87096012  -318051.33632694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.18807844
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78212910 eV

  energy without entropy =    -2095.78212910  energy(sigma->0) =    -2095.78212910
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1869: real time      0.1877
    SETDIJ:  cpu time      2.6842: real time      2.6950
    TRIAL :  cpu time    269.2222: real time    270.6835
    CORREC:  cpu time    268.8639: real time    270.1317
    CHARGE:  cpu time      0.1635: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time    541.1786: real time    543.9212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3937187E-03  (-0.5273677E-04)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0061734 magnetization       3.3697283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.32923028
  -exchange      EXHF   =      4801.87897082
  -V(xc)+E(xc)   XCENC  =      1967.17834069
  PAW double counting   =    318929.88890470  -318052.36156794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20508108
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78252282 eV

  energy without entropy =    -2095.78252282  energy(sigma->0) =    -2095.78252282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1829: real time      0.1839
    SETDIJ:  cpu time      2.6870: real time      2.6978
    TRIAL :  cpu time    267.5397: real time    268.7976
    CORREC:  cpu time    270.2300: real time    271.4834
    CHARGE:  cpu time      0.1659: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time    540.8067: real time    543.3366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5275295E-04  (-0.1193275E-04)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0061507 magnetization       3.3697073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.34975266
  -exchange      EXHF   =      4801.87904172
  -V(xc)+E(xc)   XCENC  =      1967.17828223
  PAW double counting   =    318929.72515248  -318052.19567439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.18676523
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78257557 eV

  energy without entropy =    -2095.78257557  energy(sigma->0) =    -2095.78257557
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1832: real time      0.1842
    SETDIJ:  cpu time      2.6877: real time      2.6985
    TRIAL :  cpu time    267.5113: real time    268.7621
    CORREC:  cpu time    268.5322: real time    269.7761
    CHARGE:  cpu time      0.1649: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time    539.0807: real time    541.5991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194806E-04  (-0.3819369E-05)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0061835 magnetization       3.3697021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.36081573
  -exchange      EXHF   =      4801.87966739
  -V(xc)+E(xc)   XCENC  =      1967.17852820
  PAW double counting   =    318929.88832150  -318052.35839750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.17703165
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78258752 eV

  energy without entropy =    -2095.78258752  energy(sigma->0) =    -2095.78258752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1832: real time      0.1842
    SETDIJ:  cpu time      2.6857: real time      2.6966
    TRIAL :  cpu time    267.5830: real time    268.9168
    CORREC:  cpu time    285.0091: real time    286.4624
    CHARGE:  cpu time      0.1659: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time    555.6389: real time    558.4400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3816934E-05  (-0.1399474E-05)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0061899 magnetization       3.3696947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.35846942
  -exchange      EXHF   =      4801.87952486
  -V(xc)+E(xc)   XCENC  =      1967.17846593
  PAW double counting   =    318930.12449092  -318052.59505727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.17868664
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78259134 eV

  energy without entropy =    -2095.78259134  energy(sigma->0) =    -2095.78259134
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1832: real time      0.1841
    SETDIJ:  cpu time      2.6811: real time      2.6923
    TRIAL :  cpu time    267.1165: real time    268.3205
    CORREC:  cpu time    268.1983: real time    269.3963
    CHARGE:  cpu time      0.1653: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time    538.3455: real time    540.7617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399202E-05  (-0.7316822E-06)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0061833 magnetization       3.3696853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.35733609
  -exchange      EXHF   =      4801.87943663
  -V(xc)+E(xc)   XCENC  =      1967.17843611
  PAW double counting   =    318930.10875265  -318052.57928294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.17973938
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78259273 eV

  energy without entropy =    -2095.78259273  energy(sigma->0) =    -2095.78259273
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1831: real time      0.1841
    SETDIJ:  cpu time      2.6882: real time      2.6995
    TRIAL :  cpu time    266.7034: real time    267.9072
    CORREC:  cpu time    267.1943: real time    268.3905
    EDDIAG:  cpu time    336.9398: real time    346.0871
    CHARGE:  cpu time      1.6665: real time      1.6747
    --------------------------------------------
      LOOP:  cpu time    875.3765: real time    886.9555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7316885E-06  (-0.3873984E-06)
 number of electron    1124.0000008 magnetization       4.0000004
 augmentation part      142.0061857 magnetization       3.3696829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.61057882
  -Hartree energ DENC   =    -27090.35862358
  -exchange      EXHF   =      4801.87935094
  -V(xc)+E(xc)   XCENC  =      1967.17845029
  PAW double counting   =    318929.92333403  -318052.39363156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.17869549
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78259347 eV

  energy without entropy =    -2095.78259347  energy(sigma->0) =    -2095.78259347
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9518


 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  -5.2353       2  -5.0745       3  -5.3684       4  -5.0951       5  -5.1280
       6  -5.1135       7  -5.2170       8  -5.1517       9  -5.1608      10  -5.1620
      11  -5.3178      12  -5.0900      13  -5.1488      14  -5.2544      15  -5.1163
      16  -5.1263      17 -70.6341      18 -70.7500      19 -70.6935      20 -70.7651
      21 -70.7044      22 -70.7091      23 -70.6934      24 -70.7316      25 -70.6856
      26 -71.1377      27 -70.7640      28 -70.6960      29 -70.7282      30 -70.7503
      31 -70.8113      32 -81.9529      33 -82.0384      34 -82.0793      35 -82.1367
      36 -81.9651      37 -81.9563      38 -82.0203      39 -82.0080      40 -82.3292
      41 -81.9616      42 -82.0275      43 -81.9488      44 -82.1619      45 -81.9408
      46 -81.9810      47 -81.9323      48 -81.9527      49 -82.2503      50 -81.9834
      51 -81.9922      52 -81.9468      53 -81.9772      54 -81.9631      55 -81.9456
      56 -82.0221      57 -81.9403      58 -82.3411      59 -82.0120      60 -82.0360
      61 -81.9268      62 -82.0434      63 -81.9396      64 -81.9618      65 -81.6637
      66 -81.6553      67 -81.6132      68 -81.6213      69 -81.6486      70 -81.6160
      71 -81.5849      72 -81.6479      73 -81.5604      74 -83.0329      75 -81.6098
      76 -81.6274      77 -81.5913      78 -81.7055      79 -81.5983      80 -63.5834
      81 -63.3876      82 -63.4156      83 -63.3859      84 -64.0416      85 -63.3778
      86 -63.4249      87 -63.3516      88 -63.3820      89 -63.4289      90 -63.4516
      91 -63.5165      92 -63.4156      93 -63.3677      94 -63.5718      95 -63.4480
      96 -64.4102      97 -64.3752      98 -64.2665      99 -64.2231     100 -64.2214
     101 -64.2640     102 -64.2297     103 -64.2024     104 -64.2668     105 -64.1880
     106 -65.1572     107 -64.2387     108 -64.2564     109 -64.2029     110 -64.3407
     111 -64.2015     112 -63.3017     113 -64.1020     114 -63.3053     115 -63.3230
     116 -63.3044     117 -63.3553     118 -63.3070     119 -63.2964     120 -63.3247
     121 -63.2978     122 -63.5219     123 -63.4687     124 -63.3866     125 -63.2667
     126 -63.4187     127 -63.2923     128 -64.3757     129 -64.2223     130 -64.1276
     131 -64.1384     132 -64.1336     133 -64.1515     134 -64.1203     135 -64.0840
     136 -64.1534     137 -64.0729     138 -65.0683     139 -64.1111     140 -64.1301
     141 -64.0749     142 -64.2830     143 -64.0884     144 -63.9455     145 -63.0756
     146 -63.1543     147 -63.0520     148 -63.1090     149 -63.0766     150 -63.0944
     151 -63.0470     152 -63.1103     153 -63.0320     154 -64.3824     155 -63.0907
     156 -63.0766     157 -63.0774     158 -63.1538     159 -63.0913     160 -64.1361
     161 -64.3147     162 -64.1991     163 -64.1910     164 -64.1007     165 -64.1320
     166 -64.1507     167 -64.1299     168 -64.3216     169 -64.0999     170 -64.3203
     171 -64.1298     172 -64.2667     173 -64.1003     174 -64.1563     175 -64.0759
     176 -63.1140     177 -63.0207     178 -67.0975     179 -63.0763     180 -63.0720
     181 -63.0433     182 -63.1706     183 -63.0572     184 -63.4409     185 -63.1351
     186 -63.1216     187 -63.0445     188 -63.0748     189 -63.1385     190 -63.0559
     191 -63.0723     192 -64.2591     193 -64.1841     194 -64.4763     195 -64.2704
     196 -64.2263     197 -64.1675     198 -64.2909     199 -64.2058     200 -64.2131
     201 -64.5166     202 -64.2088     203 -64.2128     204 -64.1866     205 -64.3145
     206 -64.1804     207 -64.1899     208 -42.9781



 E-fermi :  -1.4509     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4508817971

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1292      1.00000
      2     -23.7611      1.00000
      3     -23.7168      1.00000
      4     -23.6943      1.00000
      5     -23.6183      1.00000
      6     -23.6070      1.00000
      7     -23.5614      1.00000
      8     -23.5328      1.00000
      9     -23.4777      1.00000
     10     -23.3392      1.00000
     11     -23.3251      1.00000
     12     -23.2823      1.00000
     13     -23.2356      1.00000
     14     -23.2105      1.00000
     15     -23.2050      1.00000
     16     -23.1932      1.00000
     17     -23.1574      1.00000
     18     -23.0891      1.00000
     19     -23.0310      1.00000
     20     -22.9914      1.00000
     21     -22.9782      1.00000
     22     -22.9583      1.00000
     23     -22.9393      1.00000
     24     -22.9303      1.00000
     25     -22.9143      1.00000
     26     -22.9056      1.00000
     27     -22.8769      1.00000
     28     -22.8585      1.00000
     29     -22.7831      1.00000
     30     -22.6061      1.00000
     31     -22.5793      1.00000
     32     -22.5455      1.00000
     33     -22.4763      1.00000
     34     -22.4658      1.00000
     35     -22.3843      1.00000
     36     -22.3599      1.00000
     37     -22.3249      1.00000
     38     -22.2981      1.00000
     39     -22.2841      1.00000
     40     -22.2715      1.00000
     41     -22.2659      1.00000
     42     -22.2598      1.00000
     43     -22.2354      1.00000
     44     -22.2209      1.00000
     45     -22.1890      1.00000
     46     -22.1189      1.00000
     47     -21.9580      1.00000
     48     -21.9030      1.00000
     49     -21.8782      1.00000
     50     -21.8605      1.00000
     51     -21.8502      1.00000
     52     -21.8442      1.00000
     53     -21.8398      1.00000
     54     -21.8000      1.00000
     55     -21.7943      1.00000
     56     -21.7779      1.00000
     57     -21.7705      1.00000
     58     -21.7649      1.00000
     59     -21.7615      1.00000
     60     -21.7549      1.00000
     61     -21.7478      1.00000
     62     -21.7475      1.00000
     63     -21.7374      1.00000
     64     -21.7327      1.00000
     65     -21.7282      1.00000
     66     -21.7182      1.00000
     67     -21.7117      1.00000
     68     -21.6598      1.00000
     69     -21.6409      1.00000
     70     -21.6087      1.00000
     71     -21.4971      1.00000
     72     -21.4821      1.00000
     73     -21.4534      1.00000
     74     -21.4125      1.00000
     75     -21.4052      1.00000
     76     -21.3772      1.00000
     77     -21.3629      1.00000
     78     -21.3452      1.00000
     79     -21.3235      1.00000
     80     -21.3161      1.00000
     81     -21.3009      1.00000
     82     -21.2926      1.00000
     83     -21.2743      1.00000
     84     -21.2603      1.00000
     85     -21.2021      1.00000
     86     -21.1671      1.00000
     87     -21.1043      1.00000
     88     -21.0867      1.00000
     89     -21.0794      1.00000
     90     -21.0719      1.00000
     91     -21.0597      1.00000
     92     -21.0470      1.00000
     93     -21.0331      1.00000
     94     -21.0031      1.00000
     95     -20.9943      1.00000
     96     -20.9844      1.00000
     97     -20.9804      1.00000
     98     -20.9614      1.00000
     99     -20.9596      1.00000
    100     -20.9421      1.00000
    101     -20.9334      1.00000
    102     -20.9266      1.00000
    103     -20.9157      1.00000
    104     -20.9047      1.00000
    105     -20.9025      1.00000
    106     -20.8934      1.00000
    107     -20.8835      1.00000
    108     -20.8711      1.00000
    109     -20.8687      1.00000
    110     -20.8657      1.00000
    111     -20.8591      1.00000
    112     -20.8552      1.00000
    113     -20.8221      1.00000
    114     -20.8138      1.00000
    115     -20.7339      1.00000
    116     -20.7170      1.00000
    117     -20.7102      1.00000
    118     -20.6899      1.00000
    119     -20.6631      1.00000
    120     -20.6554      1.00000
    121     -20.6327      1.00000
    122     -20.5469      1.00000
    123     -20.5439      1.00000
    124     -20.5305      1.00000
    125     -20.5076      1.00000
    126     -20.4933      1.00000
    127     -20.4781      1.00000
    128     -20.4546      1.00000
    129     -13.6644      1.00000
    130     -13.6130      1.00000
    131     -13.6017      1.00000
    132     -13.5972      1.00000
    133     -13.5688      1.00000
    134     -13.5367      1.00000
    135     -13.5284      1.00000
    136     -13.5214      1.00000
    137     -13.5096      1.00000
    138     -13.5045      1.00000
    139     -13.4832      1.00000
    140     -13.4777      1.00000
    141     -13.4583      1.00000
    142     -13.4500      1.00000
    143     -13.4417      1.00000
    144     -13.4390      1.00000
    145     -13.4345      1.00000
    146     -13.4343      1.00000
    147     -13.4175      1.00000
    148     -13.4165      1.00000
    149     -13.4140      1.00000
    150     -13.4072      1.00000
    151     -13.4043      1.00000
    152     -13.4026      1.00000
    153     -13.4009      1.00000
    154     -13.3977      1.00000
    155     -13.3930      1.00000
    156     -13.3796      1.00000
    157     -13.3759      1.00000
    158     -13.3756      1.00000
    159     -13.3743      1.00000
    160     -13.3737      1.00000
    161     -13.3674      1.00000
    162     -13.3661      1.00000
    163     -13.3651      1.00000
    164     -13.3539      1.00000
    165     -13.3536      1.00000
    166     -13.3505      1.00000
    167     -13.3486      1.00000
    168     -13.3435      1.00000
    169     -13.3337      1.00000
    170     -13.3324      1.00000
    171     -13.3300      1.00000
    172     -13.3211      1.00000
    173     -13.3161      1.00000
    174     -13.3009      1.00000
    175     -13.2942      1.00000
    176     -13.2819      1.00000
    177     -11.7469      1.00000
    178     -11.4731      1.00000
    179     -11.4022      1.00000
    180     -11.2883      1.00000
    181     -11.1190      1.00000
    182     -11.0504      1.00000
    183     -10.8974      1.00000
    184     -10.8788      1.00000
    185     -10.7917      1.00000
    186     -10.7477      1.00000
    187     -10.7313      1.00000
    188     -10.6738      1.00000
    189     -10.6158      1.00000
    190     -10.5955      1.00000
    191     -10.5657      1.00000
    192     -10.4704      1.00000
    193     -10.3147      1.00000
    194     -10.1890      1.00000
    195     -10.1489      1.00000
    196     -10.1038      1.00000
    197     -10.0810      1.00000
    198     -10.0111      1.00000
    199     -10.0049      1.00000
    200      -9.9511      1.00000
    201      -9.8756      1.00000
    202      -9.8357      1.00000
    203      -9.8209      1.00000
    204      -9.7580      1.00000
    205      -9.7022      1.00000
    206      -9.6072      1.00000
    207      -9.5249      1.00000
    208      -9.3740      1.00000
    209      -9.2584      1.00000
    210      -9.2321      1.00000
    211      -9.0586      1.00000
    212      -8.9751      1.00000
    213      -8.9096      1.00000
    214      -8.8621      1.00000
    215      -8.8328      1.00000
    216      -8.8138      1.00000
    217      -8.8019      1.00000
    218      -8.7762      1.00000
    219      -8.7548      1.00000
    220      -8.7526      1.00000
    221      -8.6366      1.00000
    222      -8.5552      1.00000
    223      -8.4751      1.00000
    224      -8.4052      1.00000
    225      -8.3566      1.00000
    226      -8.2350      1.00000
    227      -8.1808      1.00000
    228      -8.1627      1.00000
    229      -8.0547      1.00000
    230      -8.0239      1.00000
    231      -8.0010      1.00000
    232      -7.9708      1.00000
    233      -7.9593      1.00000
    234      -7.9203      1.00000
    235      -7.8942      1.00000
    236      -7.8894      1.00000
    237      -7.8850      1.00000
    238      -7.8430      1.00000
    239      -7.8314      1.00000
    240      -7.8152      1.00000
    241      -7.8099      1.00000
    242      -7.7857      1.00000
    243      -7.7642      1.00000
    244      -7.7354      1.00000
    245      -7.7131      1.00000
    246      -7.7025      1.00000
    247      -7.6602      1.00000
    248      -7.6521      1.00000
    249      -7.6300      1.00000
    250      -7.5736      1.00000
    251      -7.5175      1.00000
    252      -7.5065      1.00000
    253      -7.4974      1.00000
    254      -7.4714      1.00000
    255      -7.4401      1.00000
    256      -7.4328      1.00000
    257      -7.3891      1.00000
    258      -7.3466      1.00000
    259      -7.3203      1.00000
    260      -7.2900      1.00000
    261      -7.2592      1.00000
    262      -7.0688      1.00000
    263      -6.8957      1.00000
    264      -6.8502      1.00000
    265      -6.8321      1.00000
    266      -6.7766      1.00000
    267      -6.7540      1.00000
    268      -6.7377      1.00000
    269      -6.7081      1.00000
    270      -6.6957      1.00000
    271      -6.6936      1.00000
    272      -6.6746      1.00000
    273      -6.6710      1.00000
    274      -6.6469      1.00000
    275      -6.6237      1.00000
    276      -6.5962      1.00000
    277      -6.5874      1.00000
    278      -6.5662      1.00000
    279      -6.5342      1.00000
    280      -6.5228      1.00000
    281      -6.5103      1.00000
    282      -6.4692      1.00000
    283      -6.4343      1.00000
    284      -6.4268      1.00000
    285      -6.3736      1.00000
    286      -6.3657      1.00000
    287      -6.3618      1.00000
    288      -6.3406      1.00000
    289      -6.3311      1.00000
    290      -6.3104      1.00000
    291      -6.2739      1.00000
    292      -6.2518      1.00000
    293      -6.2334      1.00000
    294      -6.2291      1.00000
    295      -6.2038      1.00000
    296      -6.1950      1.00000
    297      -6.1837      1.00000
    298      -6.1725      1.00000
    299      -6.1397      1.00000
    300      -6.1095      1.00000
    301      -6.1062      1.00000
    302      -6.0836      1.00000
    303      -6.0630      1.00000
    304      -6.0299      1.00000
    305      -6.0189      1.00000
    306      -6.0106      1.00000
    307      -6.0063      1.00000
    308      -5.9836      1.00000
    309      -5.9540      1.00000
    310      -5.9204      1.00000
    311      -5.8575      1.00000
    312      -5.8352      1.00000
    313      -5.7918      1.00000
    314      -5.7456      1.00000
    315      -5.7324      1.00000
    316      -5.7096      1.00000
    317      -5.6643      1.00000
    318      -5.6331      1.00000
    319      -5.5972      1.00000
    320      -5.5074      1.00000
    321      -5.4555      1.00000
    322      -5.4489      1.00000
    323      -5.4020      1.00000
    324      -5.3660      1.00000
    325      -5.3557      1.00000
    326      -5.3349      1.00000
    327      -5.3218      1.00000
    328      -5.2966      1.00000
    329      -5.2939      1.00000
    330      -5.2708      1.00000
    331      -5.2589      1.00000
    332      -5.2440      1.00000
    333      -5.2002      1.00000
    334      -5.1898      1.00000
    335      -5.1653      1.00000
    336      -5.1463      1.00000
    337      -5.1220      1.00000
    338      -5.0934      1.00000
    339      -5.0793      1.00000
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    565       0.5128      0.00000
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    675      10.6086      0.00000
    676      10.6306      0.00000
 Fermi energy:        -1.4508817971

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7461      1.00000
      2     -23.8469      1.00000
      3     -23.7387      1.00000
      4     -23.7062      1.00000
      5     -23.6876      1.00000
      6     -23.6174      1.00000
      7     -23.5553      1.00000
      8     -23.5323      1.00000
      9     -23.4875      1.00000
     10     -23.4762      1.00000
     11     -23.3239      1.00000
     12     -23.3079      1.00000
     13     -23.2748      1.00000
     14     -23.2326      1.00000
     15     -23.2084      1.00000
     16     -23.2056      1.00000
     17     -23.1952      1.00000
     18     -23.1569      1.00000
     19     -23.0612      1.00000
     20     -23.0203      1.00000
     21     -22.9844      1.00000
     22     -22.9709      1.00000
     23     -22.9486      1.00000
     24     -22.9385      1.00000
     25     -22.9263      1.00000
     26     -22.9143      1.00000
     27     -22.9054      1.00000
     28     -22.8769      1.00000
     29     -22.8584      1.00000
     30     -22.7079      1.00000
     31     -22.6110      1.00000
     32     -22.5584      1.00000
     33     -22.5380      1.00000
     34     -22.4657      1.00000
     35     -22.4425      1.00000
     36     -22.3750      1.00000
     37     -22.3548      1.00000
     38     -22.3186      1.00000
     39     -22.2958      1.00000
     40     -22.2789      1.00000
     41     -22.2705      1.00000
     42     -22.2581      1.00000
     43     -22.2456      1.00000
     44     -22.2211      1.00000
     45     -22.1989      1.00000
     46     -22.1630      1.00000
     47     -22.1083      1.00000
     48     -21.9551      1.00000
     49     -21.9022      1.00000
     50     -21.8757      1.00000
     51     -21.8564      1.00000
     52     -21.8432      1.00000
     53     -21.8419      1.00000
     54     -21.7998      1.00000
     55     -21.7935      1.00000
     56     -21.7710      1.00000
     57     -21.7649      1.00000
     58     -21.7622      1.00000
     59     -21.7549      1.00000
     60     -21.7485      1.00000
     61     -21.7482      1.00000
     62     -21.7374      1.00000
     63     -21.7329      1.00000
     64     -21.7284      1.00000
     65     -21.7182      1.00000
     66     -21.7117      1.00000
     67     -21.6741      1.00000
     68     -21.5388      1.00000
     69     -21.5059      1.00000
     70     -21.4734      1.00000
     71     -21.4359      1.00000
     72     -21.4107      1.00000
     73     -21.4017      1.00000
     74     -21.3802      1.00000
     75     -21.3587      1.00000
     76     -21.3441      1.00000
     77     -21.3368      1.00000
     78     -21.3166      1.00000
     79     -21.3014      1.00000
     80     -21.2943      1.00000
     81     -21.2758      1.00000
     82     -21.2688      1.00000
     83     -21.2588      1.00000
     84     -21.2373      1.00000
     85     -21.1706      1.00000
     86     -21.1445      1.00000
     87     -21.0894      1.00000
     88     -21.0794      1.00000
     89     -21.0716      1.00000
     90     -21.0684      1.00000
     91     -21.0589      1.00000
     92     -21.0330      1.00000
     93     -21.0027      1.00000
     94     -20.9937      1.00000
     95     -20.9838      1.00000
     96     -20.9805      1.00000
     97     -20.9617      1.00000
     98     -20.9578      1.00000
     99     -20.9563      1.00000
    100     -20.9370      1.00000
    101     -20.9283      1.00000
    102     -20.9196      1.00000
    103     -20.9148      1.00000
    104     -20.9046      1.00000
    105     -20.8988      1.00000
    106     -20.8926      1.00000
    107     -20.8834      1.00000
    108     -20.8710      1.00000
    109     -20.8687      1.00000
    110     -20.8651      1.00000
    111     -20.8588      1.00000
    112     -20.8550      1.00000
    113     -20.8220      1.00000
    114     -20.8138      1.00000
    115     -20.7336      1.00000
    116     -20.7168      1.00000
    117     -20.7101      1.00000
    118     -20.6899      1.00000
    119     -20.6630      1.00000
    120     -20.6554      1.00000
    121     -20.6327      1.00000
    122     -20.5468      1.00000
    123     -20.5438      1.00000
    124     -20.5305      1.00000
    125     -20.5076      1.00000
    126     -20.4933      1.00000
    127     -20.4781      1.00000
    128     -20.4546      1.00000
    129     -13.6642      1.00000
    130     -13.6127      1.00000
    131     -13.6017      1.00000
    132     -13.5962      1.00000
    133     -13.5687      1.00000
    134     -13.5363      1.00000
    135     -13.5285      1.00000
    136     -13.5214      1.00000
    137     -13.5088      1.00000
    138     -13.5041      1.00000
    139     -13.4830      1.00000
    140     -13.4777      1.00000
    141     -13.4583      1.00000
    142     -13.4488      1.00000
    143     -13.4417      1.00000
    144     -13.4390      1.00000
    145     -13.4345      1.00000
    146     -13.4343      1.00000
    147     -13.4175      1.00000
    148     -13.4165      1.00000
    149     -13.4139      1.00000
    150     -13.4072      1.00000
    151     -13.4043      1.00000
    152     -13.4026      1.00000
    153     -13.4009      1.00000
    154     -13.3977      1.00000
    155     -13.3930      1.00000
    156     -13.3796      1.00000
    157     -13.3759      1.00000
    158     -13.3755      1.00000
    159     -13.3743      1.00000
    160     -13.3737      1.00000
    161     -13.3674      1.00000
    162     -13.3661      1.00000
    163     -13.3651      1.00000
    164     -13.3538      1.00000
    165     -13.3536      1.00000
    166     -13.3505      1.00000
    167     -13.3486      1.00000
    168     -13.3435      1.00000
    169     -13.3336      1.00000
    170     -13.3324      1.00000
    171     -13.3300      1.00000
    172     -13.3211      1.00000
    173     -13.3161      1.00000
    174     -13.3009      1.00000
    175     -13.2942      1.00000
    176     -13.2819      1.00000
    177     -11.7546      1.00000
    178     -11.4503      1.00000
    179     -11.3760      1.00000
    180     -11.2790      1.00000
    181     -11.0670      1.00000
    182     -11.0304      1.00000
    183     -10.8783      1.00000
    184     -10.8374      1.00000
    185     -10.7469      1.00000
    186     -10.7426      1.00000
    187     -10.6837      1.00000
    188     -10.6446      1.00000
    189     -10.6033      1.00000
    190     -10.5822      1.00000
    191     -10.5413      1.00000
    192     -10.4484      1.00000
    193     -10.2264      1.00000
    194     -10.1453      1.00000
    195     -10.1030      1.00000
    196     -10.0417      1.00000
    197     -10.0091      1.00000
    198      -9.9859      1.00000
    199      -9.9482      1.00000
    200      -9.8703      1.00000
    201      -9.8451      1.00000
    202      -9.7957      1.00000
    203      -9.7563      1.00000
    204      -9.6999      1.00000
    205      -9.3676      1.00000
    206      -9.1562      1.00000
    207      -8.9966      1.00000
    208      -8.9639      1.00000
    209      -8.9010      1.00000
    210      -8.8695      1.00000
    211      -8.8333      1.00000
    212      -8.8221      1.00000
    213      -8.8058      1.00000
    214      -8.7743      1.00000
    215      -8.7616      1.00000
    216      -8.6666      1.00000
    217      -8.5847      1.00000
    218      -8.5617      1.00000
    219      -8.4121      1.00000
    220      -8.3965      1.00000
    221      -8.3264      1.00000
    222      -8.2707      1.00000
    223      -8.2196      1.00000
    224      -8.1722      1.00000
    225      -8.0978      1.00000
    226      -8.0215      1.00000
    227      -7.9878      1.00000
    228      -7.9578      1.00000
    229      -7.9385      1.00000
    230      -7.9176      1.00000
    231      -7.8971      1.00000
    232      -7.8906      1.00000
    233      -7.8742      1.00000
    234      -7.8647      1.00000
    235      -7.8283      1.00000
    236      -7.8187      1.00000
    237      -7.8079      1.00000
    238      -7.7868      1.00000
    239      -7.7623      1.00000
    240      -7.7343      1.00000
    241      -7.7243      1.00000
    242      -7.7047      1.00000
    243      -7.6750      1.00000
    244      -7.6628      1.00000
    245      -7.6528      1.00000
    246      -7.5810      1.00000
    247      -7.5292      1.00000
    248      -7.5201      1.00000
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    250      -7.4830      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
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.810   0.076  -0.148  -0.821  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.002
  0.076   2.552  -0.016  -0.079  -0.576   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.821  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.576   0.012   0.083   0.611  -0.007   0.060   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.580  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.060  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.002  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.096
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   12        0.033   6.033   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   0.900
   18        0.423   0.468   0.000   0.891
   19        0.422   0.466   0.000   0.888
   20        0.425   0.470   0.000   0.895
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.467   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   0.466   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.688
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.026   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        0.667   1.032   0.000   1.699
   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   1.687
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.701
   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   1.699
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   0.000   1.691
   59        0.666   1.028   0.000   1.694
   60        0.665   1.024   0.000   1.688
   61        0.665   1.026   0.000   1.691
   62        0.666   1.028   0.000   1.694
   63        0.665   1.025   0.000   1.690
   64        0.669   1.034   0.000   1.704
   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   1.689
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   75        0.667   1.027   0.000   1.694
   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   3.703   0.000   5.262
   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        1.562   3.643   0.000   5.206
   85        1.557   3.699   0.000   5.255
   86        1.557   3.698   0.000   5.254
   87        1.557   3.696   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   5.253
   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   5.254
   94        1.556   3.702   0.000   5.259
   95        1.557   3.699   0.000   5.255
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   0.000   5.284
  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        1.559   3.733   0.000   5.292
  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        1.559   3.707   0.000   5.266
  113        1.561   3.650   0.000   5.211
  114        1.557   3.700   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        1.557   3.708   0.000   5.265
  124        1.557   3.697   0.000   5.255
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.745   0.000   5.300
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  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   3.748   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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.246
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.665   0.000   5.230
  155        1.560   3.689   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   3.686   0.000   5.245
  159        1.559   3.687   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   3.724   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   5.286
  171        1.561   3.725   0.000   5.286
  172        1.561   3.722   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   3.695   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.597   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  185        1.560   3.695   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   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   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   3.737   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.815 628.481   6.278 873.574



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0420: real time      0.0421
    FORHF :  cpu time    510.7406: real time    512.8480
    FORNL :  cpu time      0.8000: real time      0.8035
    STRESS:  cpu time      2.4485: real time      2.4592
    FORCOR:  cpu time      0.1932: real time      0.1940
    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  -14534.20827-13341.40571-14539.65821   297.16252  -254.91845   850.41015
  Hartree  8693.84077  9746.72012  8649.79855   183.50860  -186.54321   693.13331
  E(xc)   -3261.17379 -3257.15730 -3260.34629    -0.92324     0.09530     0.39008
  Local  -10005.27851-12232.66168 -9919.01259  -474.96432   442.31305 -1543.24374
  n-local  -530.56717  -580.55513  -543.94295    13.09939    -1.99471    -4.69623
  augment   652.16328   658.26617   651.90473    -4.13050     0.22936    -0.36210
  Kinetic 19624.79403 19640.13271 19609.45917   -11.37238    11.65381     2.76312
  Fock    -3085.21405 -3082.19674 -3084.67818    -0.10251    -1.03861     0.47899
  -------------------------------------------------------------------------------------
  Total     -48.42333   -51.63719   -39.25540     2.27757     9.79653    -1.12644
  in kB     -25.59854   -27.29752   -20.75200     1.20401     5.17885    -0.59548
  external pressure =      -24.55 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.527E+01 -.620E+01 0.237E+02   -.567E+01 0.647E+01 -.232E+02   0.293E+00 -.199E+00 -.329E+00
   0.207E+01 -.987E+01 0.252E+02   -.239E+01 0.957E+01 -.247E+02   0.240E+00 0.225E+00 -.416E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.938E+01 -.307E+02   -.478E+00 0.982E+00 -.439E+00
   0.532E+01 -.797E+01 0.287E+02   -.555E+01 0.762E+01 -.283E+02   0.166E+00 0.256E+00 -.351E+00
   0.368E+01 -.562E+01 0.274E+02   -.397E+01 0.539E+01 -.269E+02   0.218E+00 0.172E+00 -.389E+00
   0.692E+01 -.716E+01 0.238E+02   -.717E+01 0.686E+01 -.233E+02   0.185E+00 0.217E+00 -.346E+00
   -.141E+02 -.133E+02 0.355E+02   0.133E+02 0.127E+02 -.348E+02   0.599E+00 0.398E+00 -.486E+00
   0.260E+01 -.853E+00 0.182E+02   -.299E+01 0.659E+00 -.180E+02   0.286E+00 0.143E+00 -.189E+00
   -.556E+01 0.149E+02 -.290E+02   0.564E+01 -.143E+02 0.283E+02   -.571E-01 -.483E+00 0.465E+00
   -.689E+01 0.420E+01 -.204E+02   0.708E+01 -.395E+01 0.201E+02   -.138E+00 -.186E+00 0.201E+00
   -.546E+00 -.148E+02 -.381E+02   0.979E+00 0.141E+02 0.370E+02   -.318E+00 0.480E+00 0.791E+00
   -.429E+01 0.527E+01 -.255E+02   0.461E+01 -.502E+01 0.251E+02   -.239E+00 -.187E+00 0.338E+00
   -.312E+01 0.906E+01 -.264E+02   0.356E+01 -.863E+01 0.258E+02   -.321E+00 -.317E+00 0.442E+00
   -.552E+01 0.210E+01 -.324E+02   0.601E+01 -.211E+01 0.324E+02   -.363E+00 0.784E-02 0.178E-01
   -.358E+01 0.559E+01 -.276E+02   0.394E+01 -.537E+01 0.270E+02   -.266E+00 -.164E+00 0.497E+00
   -.464E+01 0.419E+01 -.277E+02   0.491E+01 -.391E+01 0.273E+02   -.201E+00 -.207E+00 0.322E+00
   -.138E+02 -.164E+01 -.462E+01   0.130E+02 0.143E+01 0.392E+01   0.917E+00 0.242E+00 0.725E+00
   -.107E+02 -.706E+01 -.695E+01   0.998E+01 0.635E+01 0.622E+01   0.789E+00 0.777E+00 0.764E+00
   -.119E+02 -.788E+01 -.528E+01   0.112E+02 0.713E+01 0.443E+01   0.744E+00 0.816E+00 0.879E+00
   -.119E+02 -.882E+01 -.398E+01   0.114E+02 0.822E+01 0.330E+01   0.550E+00 0.666E+00 0.690E+00
   -.116E+02 -.592E+01 -.715E+01   0.108E+02 0.530E+01 0.630E+01   0.797E+00 0.675E+00 0.889E+00
   -.127E+02 -.528E+01 -.542E+01   0.119E+02 0.466E+01 0.468E+01   0.823E+00 0.666E+00 0.772E+00
   -.112E+02 -.841E+01 -.609E+01   0.105E+02 0.776E+01 0.527E+01   0.783E+00 0.706E+00 0.847E+00
   0.121E+02 0.779E+01 0.583E+01   -.114E+02 -.718E+01 -.509E+01   -.806E+00 -.668E+00 -.773E+00
   0.128E+02 0.499E+01 0.532E+01   -.121E+02 -.442E+01 -.453E+01   -.780E+00 -.613E+00 -.822E+00
   0.162E+02 0.924E+01 0.649E+01   -.157E+02 -.743E+01 -.717E+01   -.518E+00 -.195E+01 0.723E+00
   0.119E+02 0.817E+01 0.609E+01   -.112E+02 -.759E+01 -.504E+01   -.753E+00 -.614E+00 -.109E+01
   0.111E+02 0.690E+01 0.410E+01   -.102E+02 -.618E+01 -.346E+01   -.893E+00 -.773E+00 -.661E+00
   0.101E+02 0.186E+01 0.220E+01   -.941E+01 -.124E+01 -.130E+01   -.735E+00 -.673E+00 -.930E+00
   0.122E+02 0.703E+01 0.735E+01   -.113E+02 -.625E+01 -.667E+01   -.975E+00 -.825E+00 -.713E+00
   0.129E+02 0.978E+01 0.237E+01   -.120E+02 -.930E+01 -.145E+01   -.962E+00 -.534E+00 -.950E+00
   -.188E+02 -.146E+02 -.173E+02   0.210E+02 0.148E+02 0.169E+02   -.211E+01 -.133E+00 0.405E+00
   -.167E+02 -.171E+02 -.216E+02   0.190E+02 0.178E+02 0.209E+02   -.224E+01 -.691E+00 0.716E+00
   -.219E+02 -.131E+02 -.126E+02   0.243E+02 0.130E+02 0.118E+02   -.243E+01 0.166E+00 0.815E+00
   -.179E+02 -.600E+01 -.186E+02   0.204E+02 0.609E+01 0.186E+02   -.237E+01 -.875E-01 0.591E-02
   -.175E+02 -.107E+02 -.187E+02   0.195E+02 0.109E+02 0.181E+02   -.198E+01 -.206E+00 0.638E+00
   -.194E+02 -.140E+02 -.169E+02   0.216E+02 0.144E+02 0.166E+02   -.216E+01 -.450E+00 0.347E+00
   -.195E+02 -.114E+02 -.166E+02   0.212E+02 0.116E+02 0.161E+02   -.167E+01 -.258E+00 0.549E+00
   -.186E+02 -.974E+01 -.201E+02   0.208E+02 0.996E+01 0.197E+02   -.214E+01 -.231E+00 0.371E+00
   0.257E+02 0.134E+02 0.212E+02   -.294E+02 -.125E+02 -.198E+02   0.367E+01 -.897E+00 -.137E+01
   0.198E+02 0.138E+02 0.189E+02   -.219E+02 -.141E+02 -.183E+02   0.206E+01 0.263E+00 -.656E+00
   0.196E+02 0.121E+02 0.184E+02   -.218E+02 -.128E+02 -.176E+02   0.215E+01 0.763E+00 -.806E+00
   0.197E+02 0.103E+02 0.179E+02   -.218E+02 -.108E+02 -.175E+02   0.200E+01 0.431E+00 -.395E+00
   0.219E+01 0.983E+01 0.190E+02   -.336E+01 -.101E+02 -.182E+02   0.115E+01 0.320E+00 -.757E+00
   0.183E+02 0.128E+02 0.178E+02   -.204E+02 -.132E+02 -.173E+02   0.208E+01 0.425E+00 -.527E+00
   0.178E+02 0.119E+02 0.170E+02   -.198E+02 -.122E+02 -.164E+02   0.202E+01 0.292E+00 -.593E+00
   0.176E+02 0.110E+02 0.178E+02   -.198E+02 -.113E+02 -.173E+02   0.214E+01 0.254E+00 -.480E+00
   -.666E+01 0.757E+01 -.212E+02   0.923E+01 -.740E+01 0.186E+02   -.253E+01 -.165E+00 0.255E+01
   0.241E+01 0.286E+01 -.369E+02   -.752E+00 -.308E+01 0.356E+02   -.164E+01 0.238E+00 0.137E+01
   -.826E+01 0.103E+02 -.230E+02   0.106E+02 -.102E+02 0.204E+02   -.228E+01 -.652E-01 0.264E+01
   -.858E+01 0.812E+01 -.288E+02   0.109E+02 -.823E+01 0.260E+02   -.224E+01 0.114E+00 0.281E+01
   -.764E+01 0.966E+01 -.255E+02   0.991E+01 -.947E+01 0.230E+02   -.224E+01 -.180E+00 0.252E+01
   -.122E+02 0.591E+01 -.285E+02   0.143E+02 -.579E+01 0.258E+02   -.211E+01 -.130E+00 0.269E+01
   -.862E+01 0.828E+01 -.249E+02   0.110E+02 -.822E+01 0.222E+02   -.235E+01 -.695E-01 0.261E+01
   -.852E+01 0.114E+02 -.250E+02   0.109E+02 -.113E+02 0.225E+02   -.231E+01 -.106E+00 0.251E+01
   0.119E+02 -.124E+02 0.278E+02   -.144E+02 0.127E+02 -.249E+02   0.244E+01 -.214E+00 -.283E+01
   0.822E+01 -.976E+01 0.237E+02   -.106E+02 0.970E+01 -.212E+02   0.233E+01 0.527E-01 -.244E+01
   0.743E+01 -.587E+01 0.281E+02   -.100E+02 0.430E+01 -.241E+02   0.258E+01 0.155E+01 -.396E+01
   0.779E+01 -.868E+01 0.267E+02   -.100E+02 0.849E+01 -.246E+02   0.221E+01 0.186E+00 -.209E+01
   0.222E+01 -.169E+02 0.247E+02   -.445E+01 0.168E+02 -.220E+02   0.221E+01 0.391E-01 -.259E+01
   0.727E+01 -.102E+02 0.224E+02   -.964E+01 0.101E+02 -.198E+02   0.234E+01 0.153E+00 -.260E+01
   0.486E+01 -.636E+01 0.244E+02   -.709E+01 0.600E+01 -.219E+02   0.219E+01 0.343E+00 -.249E+01
   0.740E+01 -.954E+01 0.251E+02   -.971E+01 0.929E+01 -.226E+02   0.226E+01 0.249E+00 -.246E+01
   0.221E+01 -.208E+02 0.609E+01   -.536E+01 0.198E+02 -.532E+01   0.310E+01 0.104E+01 -.783E+00
   0.133E+00 -.913E+01 -.132E+02   -.354E+01 0.719E+01 0.158E+02   0.335E+01 0.190E+01 -.256E+01
   0.317E+01 -.150E+02 -.113E+02   -.622E+01 0.131E+02 0.130E+02   0.300E+01 0.189E+01 -.172E+01
   0.108E+01 -.179E+02 -.132E+02   -.447E+01 0.158E+02 0.152E+02   0.334E+01 0.208E+01 -.204E+01
   -.661E+00 -.176E+02 -.115E+02   -.262E+01 0.157E+02 0.134E+02   0.324E+01 0.192E+01 -.184E+01
   0.174E+01 -.151E+02 -.136E+02   -.481E+01 0.133E+02 0.158E+02   0.301E+01 0.182E+01 -.212E+01
   -.299E+00 -.155E+02 -.110E+02   -.309E+01 0.136E+02 0.129E+02   0.334E+01 0.192E+01 -.190E+01
   0.146E+01 -.169E+02 -.133E+02   -.460E+01 0.150E+02 0.153E+02   0.310E+01 0.188E+01 -.192E+01
   0.108E+01 0.156E+02 0.118E+02   0.215E+01 -.137E+02 -.138E+02   -.317E+01 -.187E+01 0.193E+01
   -.174E+01 0.142E+02 0.119E+02   0.494E+01 -.122E+02 -.139E+02   -.315E+01 -.198E+01 0.188E+01
   0.160E+02 0.267E+02 0.179E+02   -.174E+02 -.263E+02 -.217E+02   0.136E+01 -.445E+00 0.375E+01
   -.181E+01 0.169E+02 0.114E+02   0.507E+01 -.152E+02 -.134E+02   -.321E+01 -.175E+01 0.197E+01
   -.344E+01 0.155E+02 0.124E+02   0.675E+01 -.134E+02 -.144E+02   -.325E+01 -.204E+01 0.197E+01
   -.138E+01 0.136E+02 0.954E+01   0.463E+01 -.117E+02 -.114E+02   -.321E+01 -.191E+01 0.184E+01
   -.507E+01 0.184E+02 0.176E+02   0.832E+01 -.163E+02 -.195E+02   -.320E+01 -.204E+01 0.192E+01
   -.279E+00 0.183E+02 0.120E+02   0.343E+01 -.163E+02 -.138E+02   -.309E+01 -.196E+01 0.177E+01
   0.634E+02 0.691E+02 -.139E+02   -.771E+02 -.835E+02 0.197E+02   0.111E+02 0.117E+02 -.475E+01
   0.639E+02 0.678E+02 -.212E+02   -.765E+02 -.806E+02 0.277E+02   0.102E+02 0.104E+02 -.535E+01
   0.642E+02 0.656E+02 -.196E+02   -.772E+02 -.783E+02 0.260E+02   0.105E+02 0.103E+02 -.519E+01
   0.655E+02 0.609E+02 -.190E+02   -.782E+02 -.735E+02 0.254E+02   0.103E+02 0.103E+02 -.523E+01
   -.173E+02 0.109E+03 -.361E+02   0.513E+01 -.124E+03 0.426E+02   0.996E+01 0.128E+02 -.523E+01
   0.634E+02 0.695E+02 -.193E+02   -.759E+02 -.826E+02 0.261E+02   0.101E+02 0.107E+02 -.555E+01
   0.645E+02 0.610E+02 -.247E+02   -.772E+02 -.735E+02 0.314E+02   0.103E+02 0.101E+02 -.544E+01
   0.639E+02 0.627E+02 -.203E+02   -.766E+02 -.754E+02 0.273E+02   0.103E+02 0.103E+02 -.563E+01
   -.657E+02 -.665E+02 0.175E+02   0.787E+02 0.794E+02 -.239E+02   -.105E+02 -.105E+02 0.521E+01
   -.645E+02 -.721E+02 0.160E+02   0.776E+02 0.844E+02 -.228E+02   -.106E+02 -.100E+02 0.552E+01
   -.661E+02 -.661E+02 0.213E+02   0.792E+02 0.790E+02 -.271E+02   -.106E+02 -.105E+02 0.475E+01
   -.615E+02 -.528E+02 0.152E+02   0.746E+02 0.649E+02 -.220E+02   -.106E+02 -.985E+01 0.550E+01
   -.624E+02 -.594E+02 0.217E+02   0.749E+02 0.718E+02 -.284E+02   -.101E+02 -.101E+02 0.543E+01
   -.640E+02 -.678E+02 0.238E+02   0.766E+02 0.808E+02 -.310E+02   -.102E+02 -.105E+02 0.583E+01
   -.618E+02 -.638E+02 0.227E+02   0.729E+02 0.765E+02 -.293E+02   -.895E+01 -.103E+02 0.531E+01
   -.668E+02 -.634E+02 0.187E+02   0.794E+02 0.764E+02 -.253E+02   -.102E+02 -.105E+02 0.536E+01
   -.378E+02 -.495E+02 -.779E+02   0.466E+02 0.588E+02 0.936E+02   -.711E+01 -.748E+01 -.127E+02
   -.191E+02 -.488E+02 -.102E+03   0.250E+02 0.565E+02 0.121E+03   -.474E+01 -.619E+01 -.149E+02
   -.282E+02 -.459E+02 -.818E+02   0.353E+02 0.539E+02 0.977E+02   -.580E+01 -.644E+01 -.129E+02
   -.293E+02 -.513E+02 -.905E+02   0.363E+02 0.594E+02 0.107E+03   -.569E+01 -.658E+01 -.134E+02
   -.300E+02 -.468E+02 -.885E+02   0.370E+02 0.548E+02 0.105E+03   -.573E+01 -.653E+01 -.130E+02
   -.325E+02 -.475E+02 -.894E+02   0.400E+02 0.551E+02 0.106E+03   -.605E+01 -.614E+01 -.131E+02
   -.323E+02 -.495E+02 -.862E+02   0.393E+02 0.575E+02 0.102E+03   -.568E+01 -.646E+01 -.131E+02
   -.325E+02 -.442E+02 -.862E+02   0.400E+02 0.520E+02 0.102E+03   -.612E+01 -.629E+01 -.128E+02
   0.344E+02 0.477E+02 0.887E+02   -.416E+02 -.557E+02 -.105E+03   0.582E+01 0.649E+01 0.133E+02
   0.306E+02 0.435E+02 0.844E+02   -.378E+02 -.513E+02 -.100E+03   0.588E+01 0.631E+01 0.130E+02
   0.404E+02 0.579E+02 0.952E+02   -.470E+02 -.712E+02 -.108E+03   0.538E+01 0.108E+02 0.106E+02
   0.321E+02 0.477E+02 0.873E+02   -.397E+02 -.555E+02 -.104E+03   0.614E+01 0.624E+01 0.132E+02
   0.253E+02 0.419E+02 0.875E+02   -.326E+02 -.496E+02 -.103E+03   0.592E+01 0.623E+01 0.129E+02
   0.306E+02 0.423E+02 0.802E+02   -.379E+02 -.501E+02 -.959E+02   0.588E+01 0.627E+01 0.128E+02
   0.249E+02 0.491E+02 0.925E+02   -.322E+02 -.571E+02 -.108E+03   0.593E+01 0.651E+01 0.128E+02
   0.299E+02 0.474E+02 0.869E+02   -.370E+02 -.554E+02 -.103E+03   0.572E+01 0.645E+01 0.130E+02
   -.103E+03 -.273E+01 0.111E+02   0.121E+03 0.553E+01 -.135E+02   -.145E+02 -.227E+01 0.191E+01
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 -----------------------------------------------------------------------------------------------
   0.629E+00 -.960E+00 0.592E+01   0.114E-11 0.419E-12 -.406E-12   0.160E+00 0.245E+00 -.514E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60987      2.75348      4.93036        -0.000632      0.002989     -0.002031
      1.61493     -1.00548     11.89623         0.000696      0.001034      0.001933
      2.01601     10.03792      4.98210         0.002911      0.000133     -0.000480
     -0.17217      6.50497     11.86823        -0.000248     -0.000214      0.001670
     10.92017      2.64694      4.97563         0.000240     -0.002364      0.001993
      8.94962     -1.00303     11.84996        -0.000919      0.000291     -0.000840
      9.00522     10.07417      5.01895        -0.003061     -0.002635     -0.000182
      7.11765      6.52896     11.79886        -0.000935     -0.000627     -0.000344
     -0.10119      1.27835      1.86888         0.000900      0.002549      0.000691
     -2.08446     -2.46180      8.83674         0.000768      0.000091      0.003482
     -1.86239      8.61403      1.82841        -0.001023     -0.000366     -0.001686
     -3.85227      5.08283      8.78719         0.001165      0.000545      0.001026
      7.30392      1.25260      1.88940         0.001128     -0.000958     -0.000400
      5.32986     -2.47707      8.89095        -0.001269     -0.001562     -0.000310
      5.47604      8.72839      1.87593         0.000665     -0.002265      0.000491
      3.47618      5.08403      8.79549        -0.000795     -0.000276      0.000783
      1.87154     -5.24869     12.33950         0.004777      0.010101     -0.005564
      2.03289      5.94584      5.46496        -0.001920      0.005321      0.002751
      0.05406      2.30036     12.34104         0.001026      0.003995     -0.003006
     11.16665     -1.59400      5.45721        -0.007654      0.006729     -0.014984
      9.17945     -5.23357     12.34168         0.004362     -0.003637     -0.001493
      9.35937      5.93386      5.46002        -0.003756     -0.003425     -0.003306
      7.37719      2.28647     12.34005         0.005347      0.000563     -0.000314
     -0.29401      5.43660      1.40915        -0.005894     -0.003815     -0.001942
     -2.27814      1.81324      8.30076        -0.000729      0.010037      0.001544
     -2.11340     13.01713      1.36269         0.004690     -0.012888     -0.002763
     -4.09475      9.29968      8.31321        -0.004040      0.016030      0.009563
      7.02333      5.43894      1.42442        -0.011532      0.010182      0.006727
      5.04495      1.78327      8.30173        -0.004168     -0.000554     -0.000138
      5.22513     12.95587      1.41600        -0.009302      0.017965     -0.004516
      3.24016      9.32225      8.29446        -0.002348      0.000006      0.000754
      3.83280      5.41018      1.16472        -0.004415      0.016119     -0.007205
      1.84762      1.77263      8.05205         0.006419      0.003245      0.001677
      2.02374     12.90164      1.17802        -0.008232      0.008935      0.010938
      0.03821      9.30373      8.02257         0.000617      0.001822     -0.009869
     11.15897      5.38606      1.17366         0.000139     -0.003818     -0.002602
      9.18538      1.74422      8.06435         0.003999     -0.000657     -0.005289
      9.34149     12.91215      1.16853        -0.012022     -0.010601     -0.000390
      7.36624      9.24748      8.07414         0.005127     -0.005151     -0.003269
     -0.32025     -1.49633      5.75696        -0.009496      0.011014      0.009699
     -2.27337     -5.17115     12.56438        -0.004726      0.020040     -0.006576
     -2.09477      5.97803      5.70589        -0.001027      0.008490     -0.003876
     -4.07709      2.33353     12.58195        -0.016124      0.005841      0.009476
      7.12672     -1.53724      5.71512        -0.003505      0.004387      0.000392
      5.05452     -5.18173     12.58494        -0.001368     -0.002505     -0.005522
      5.22846      5.98352      5.71539         0.007530      0.002971      0.011408
      3.24626      2.34332     12.58520         0.001660      0.000317      0.004029
      3.78519      2.45186      1.03628         0.010751     -0.000956     -0.003667
      1.71878     -1.22518      8.03818         0.005376      0.005571      0.006002
      1.96649      9.92975      1.07387        -0.006571      0.001423      0.004544
     -0.02058      6.30029      7.94981         0.001738      0.005238     -0.009900
     11.10469      2.40633      1.07893         0.000360      0.006753     -0.005668
      9.16068     -1.23700      7.97619         0.007469     -0.013017     -0.005960
      9.30644      9.92735      1.07607        -0.010753     -0.000357      0.003155
      7.31688      6.27115      7.95549        -0.011025     -0.003370      0.018912
     -0.23082      1.47248      5.80933         0.002679      0.016802     -0.010471
     -2.21783     -2.19298     12.67198        -0.001859     -0.014181      0.004209
     -2.05965      8.95192      5.82023         0.010688     -0.001705      0.008163
     -4.01515      5.31204     12.67257        -0.002109     -0.001284      0.005300
      7.08816      1.44165      5.81563         0.006510     -0.001529      0.000572
      5.09912     -2.20229     12.69067         0.003357     -0.002884     -0.002934
      5.29891      8.96344      5.81081        -0.003525     -0.013602      0.001170
      3.29248      5.32345     12.67481        -0.005249      0.000280      0.007049
      3.62570     -0.15250      2.66355         0.001172     -0.004542     -0.011168
      1.63642     -3.85072      9.63430        -0.003756      0.001787     -0.011364
      1.82867      7.31739      2.73493        -0.000315     -0.000249     -0.004303
     -0.14930      3.69699      9.61872         0.011982      0.002805      0.004052
     10.95332     -0.20583      2.74306         0.008767     -0.004536      0.000950
      8.97544     -3.85229      9.62957        -0.003958     -0.019944      0.008930
      9.16377      7.31269      2.73885         0.002678      0.004578      0.005436
      7.18037      3.65838      9.62232         0.007304     -0.003947      0.009424
     -0.09090      4.07030      4.13335         0.005773     -0.006942     -0.005720
     -2.07373      0.42271     11.01517         0.001458      0.003595     -0.011162
     -2.06799     11.52640      4.10185         0.013296     -0.003757     -0.005549
     -3.87215      7.92561     11.02153        -0.002430      0.005985      0.006225
      7.22186      4.05824      4.14821         0.006511      0.009235     -0.002826
      5.23975      0.41319     11.02374        -0.012508     -0.000571      0.003834
      5.47965     11.56288      4.12147        -0.003251     -0.001569      0.009638
      3.44786      7.93650     11.01218         0.008795     -0.000360     -0.008864
     -1.82165     -1.98441      5.84187         0.000844     -0.008505     -0.006023
     -3.79807     -5.61638     12.71045        -0.001502     -0.002472     -0.002546
     -3.62188      5.54570      5.83342        -0.000905     -0.002724      0.004709
     -5.60467      1.89523     12.71960        -0.000062      0.000603     -0.005664
      5.60382     -2.03527      5.86186         0.000343      0.010323     -0.005549
      3.53359     -5.63991     12.72856         0.011114      0.001296     -0.007963
      3.69834      5.55130      5.84960        -0.000144      0.003084     -0.000247
      1.71906      1.90693     12.73524        -0.000893     -0.000148      0.000063
      5.36022      5.84944      1.03640         0.000512     -0.004526      0.002570
      3.38092      2.18055      7.91410         0.000940      0.000977     -0.005223
      3.54847     13.34294      1.06322         0.000467     -0.001771     -0.002325
      1.57356      9.71641      7.88555        -0.014100     -0.001414     -0.004235
     12.68698      5.82851      1.03286        -0.002386      0.001137     -0.001794
     10.70597      2.19785      7.90693         0.003189      0.002713      0.000969
     10.86915     13.35864      1.02902        -0.002784      0.005479      0.000614
      8.89140      9.69236      7.93340        -0.004028     -0.010918     -0.000860
      3.92900      1.38987      2.25564         0.002573     -0.019057      0.002572
      1.83022     -2.25583      9.27309        -0.003230      0.006261     -0.002418
      2.09082      8.88589      2.31302         0.001484     -0.009340      0.002182
      0.10387      5.27189      9.20230        -0.006293     -0.000973     -0.006178
     11.21875      1.35989      2.31731         0.000723     -0.004836      0.002867
      9.26971     -2.28947      9.20692         0.001343      0.001984      0.000656
      9.42444      8.88240      2.31609         0.000198     -0.000681     -0.001560
      7.44893      5.22082      9.18653        -0.006116     -0.006678     -0.001254
     -0.35215      2.50358      4.56296         0.002468     -0.003511      0.004222
     -2.33961     -1.14481     11.43769         0.007006     -0.001500      0.003356
     -2.23406     10.00072      4.56114        -0.003672      0.016207     -0.007840
     -4.14369      6.36153     11.44471         0.003583     -0.016680      0.003330
      6.95857      2.49176      4.58300         0.002862     -0.002022      0.006514
      4.97650     -1.15220     11.45642        -0.003895     -0.000413      0.000113
      5.18621     10.00611      4.56635        -0.003038      0.001004     -0.005613
      3.18155      6.36992     11.43659        -0.002496     -0.003252      0.007209
      5.04975      2.38025      0.09043         0.005328     -0.004571     -0.008383
      2.98283     -1.40671      7.07302        -0.005715     -0.004640     -0.003054
      3.22477      9.87402      0.11129        -0.003343      0.002007     -0.004014
      1.23898      6.22331      6.98833        -0.001015      0.003211      0.000796
     12.36867      2.32118      0.12197        -0.007608      0.003827     -0.004605
     10.40254     -1.33144      6.99613         0.012053      0.004087     -0.001076
     10.57471      9.84807      0.12475         0.001372     -0.000314     -0.008533
      8.57168      6.21171      6.98737         0.005430     -0.001870     -0.006224
     -1.48583      1.54600      6.77204        -0.008530     -0.003870      0.008524
     -3.47358     -2.12257     13.63898         0.001870     -0.000122     -0.008284
     -3.31135      9.03661      6.77704        -0.006170      0.001101     -0.004040
     -5.27940      5.38405     13.63206         0.002447      0.003263      0.001175
      5.81406      1.47454      6.76435        -0.004006     -0.004612     -0.001799
      3.84193     -2.13394     13.65438         0.003192     -0.004647     -0.004112
      4.02944      9.05889      6.76050         0.004557      0.003840     -0.001321
      2.02957      5.40600     13.63364         0.008097     -0.003794     -0.007397
      4.83625     -1.09469      2.13317        -0.003127     -0.000882      0.002540
      2.88534     -4.65909      8.95799         0.002806      0.004942      0.003720
      3.06050      6.45716      2.11048         0.000703     -0.011506     -0.002595
      1.08593      2.84221      8.97868         0.000025      0.001939     -0.006327
     12.18455     -1.07718      2.12346         0.002465     -0.002134      0.002693
     10.19778     -4.73791      9.01550        -0.002088     -0.013307     -0.000206
     10.39949      6.44690      2.11882        -0.000657     -0.001093      0.006101
      8.41566      2.78383      9.01834        -0.001587      0.004042      0.006481
     -1.32140      4.94063      4.75249         0.001419      0.002740     -0.004334
     -3.30790      1.28349     11.64056        -0.000014     -0.001893     -0.003233
      0.50416     -2.55321      4.83217         0.004732     -0.003590      0.001860
     -5.10145      8.80630     11.63140        -0.003027      0.011194     -0.007198
      5.98831      4.92536      4.77060         0.003623     -0.004596     -0.002527
      4.01055      1.28830     11.63994        -0.005684      0.006099     -0.000746
      4.27809     12.46148      4.75726         0.009737     -0.007158     -0.004043
      2.22350      8.81039     11.63533        -0.000639      0.010893      0.002743
      3.65808     -0.15396      4.27779        -0.003801     -0.006709      0.003771
      1.74954     -3.92410     11.22152         0.006073     -0.004429      0.009360
      1.91717      7.27447      4.33513        -0.000478      0.003707      0.001842
     -0.05623      3.63258     11.21532        -0.000548     -0.001845      0.006824
     11.03494     -0.25986      4.34191        -0.002466     -0.013590      0.011660
      9.04357     -3.89727     11.22711        -0.005143     -0.001680     -0.000493
      9.24542      7.26818      4.33855         0.000959     -0.004417     -0.006508
      7.25079      3.62052     11.22123        -0.007133     -0.001981      0.009257
     -0.17101      4.10921      2.53491        -0.000268     -0.000290      0.012870
     -2.15510      0.47794      9.41738         0.005487     -0.008383     -0.001410
     -1.95921     11.69461      2.54245        -0.000221      0.010967     -0.000345
     -3.95197      7.96727      9.42364         0.006026     -0.007864     -0.012474
      7.13407      4.10653      2.54976         0.000281     -0.004981      0.009503
      5.15425      0.44968      9.42353        -0.000830     -0.000714     -0.006052
      5.37486     11.61267      2.52705         0.000914      0.000131     -0.001937
      3.35827      7.99148      9.41325         0.000329     -0.003983      0.005619
      3.66895      3.90414      1.75359        -0.001496      0.005837      0.007710
      1.66849      0.26802      8.65476        -0.003825     -0.000496      0.009235
      1.84319     11.39925      1.77270        -0.002941     -0.007150     -0.001273
     -0.15231      7.79446      8.58861        -0.001261      0.003128     -0.001979
     11.00209      3.87932      1.76320        -0.001564      0.016017      0.003995
      9.05291      0.23419      8.65497         0.004533      0.007246      0.003703
      9.21028     11.40341      1.76162         0.002956     -0.000470     -0.000561
      7.20346      7.73896      8.65359         0.002835     -0.008117     -0.005232
     -0.12561     -0.01450      5.14293         0.001195      0.002537     -0.015737
     -2.11459     -3.66282     11.97602         0.004457      0.001074     -0.004073
     -1.92216      7.49630      5.12925        -0.005059     -0.005975     -0.002092
     -3.90477      3.84027     11.99522        -0.005373      0.006807      0.002810
      7.21281     -0.03092      5.12147        -0.001963     -0.000344      0.015572
      5.20481     -3.67248     11.99649        -0.000473     -0.002112      0.000035
      5.39548      7.49137      5.12993         0.001496     -0.001594     -0.004367
      3.40471      3.85002     11.99433        -0.007324     -0.003757      0.003934
      1.31446      4.53844      4.72651        -0.005054     -0.004379     -0.001298
     -0.67036      0.89138     11.61122         0.004905      0.003113      0.006619
     -0.49659     11.95641      4.61684        -0.005973     -0.006476     -0.006968
     -2.46516      8.37968     11.62037         0.004122      0.000060      0.005380
      8.62917      4.52596      4.73490        -0.003534     -0.004938      0.000750
      6.64761      0.88039     11.61005         0.008076      0.002579      0.001045
      6.88885     12.01435      4.71474         0.004318      0.005586      0.005509
      4.85808      8.39667     11.60060        -0.001298     -0.001477     -0.005448
      2.21356     -0.62526      2.10081         0.014821      0.017119      0.007293
      0.24046     -4.33029      9.03363        -0.002755     -0.004395     -0.004268
      0.42087      6.84879      2.14802         0.002586      0.007517      0.008651
     -1.55348      3.22388      9.02864        -0.004852     -0.003534      0.000556
      9.54729     -0.67314      2.15257        -0.000541     -0.005378      0.004733
      7.56714     -4.30240      9.02340         0.006105      0.003204      0.007429
      7.75748      6.84528      2.15152        -0.004017     -0.007442     -0.003234
      5.78024      3.18851      9.01857         0.005374      0.006182     -0.003945
      1.17436      1.77114      6.56944         0.002363      0.004250     -0.001893
     -0.81820     -1.88289     13.44271         0.002681      0.001767      0.001978
     -0.65807      9.36249      6.53601         0.002922      0.005157      0.011128
     -2.62614      5.62983     13.45834        -0.001005     -0.002377      0.005108
      8.47760      1.75494      6.59538        -0.012786     -0.000560     -0.010418
      6.50083     -1.89498     13.45637         0.000102     -0.007649      0.004539
      6.69057      9.27135      6.58855         0.011342      0.009019      0.014910
      4.68833      5.62991     13.45251        -0.002195      0.002095      0.002567
      2.38457      2.12563      0.28390        -0.005880     -0.000094     -0.009608
      0.34138     -1.52879      7.23767        -0.013070     -0.008093      0.000416
      0.56626      9.61524      0.30902         0.002264      0.002338     -0.002343
     -1.41532      5.96226      7.18356         0.003071     -0.001617      0.003917
      9.70703      2.10412      0.30566         0.014363     -0.001682      0.003474
      7.76593     -1.54429      7.20154        -0.003545     -0.006243     -0.004322
      7.90934      9.62638      0.30293         0.008379      0.005969     -0.000547
      5.91378      5.96208      7.19243         0.002341     -0.003446     -0.003478
      3.91515     -1.43815      5.52280        -0.002136      0.010855     -0.008779
 -----------------------------------------------------------------------------------
    total drift:                                0.062224     -0.016495     -0.040048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78259347 eV

  energy  without entropy=    -2095.78259347  energy(sigma->0) =    -2095.78259347



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


    POTLOK:  cpu time      2.8771: real time      2.8873


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.105E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      5.6358: real time      6.9785
    FEWALD:  cpu time      0.0116: real time      0.0117

 real space projection operators:
  total allocation   :      20742.73 KBytes
  max/ min on nodes  :       1240.74        469.51

    ORTHCH:  cpu time      0.5767: real time      0.5795
    POTLOK:  cpu time      2.8652: real time      2.8771
    EDDIAG:  cpu time    272.0012: real time    273.3246
    CHARGE:  cpu time      0.1658: real time      0.1667
 writing wavefunctions
     LOOP+:  cpu time   5665.2372: real time   5733.0692


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




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


    POTLOK:  cpu time      0.1764: real time      0.1775
    SETDIJ:  cpu time      2.7001: real time      2.7134
    TRIAL :  cpu time    262.4083: real time    263.7728
    CORREC:  cpu time    265.1034: real time    266.3941
    CHARGE:  cpu time      0.1645: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time    530.5657: real time    533.2362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2182933E-01  (-0.1752523E-01)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0058623 magnetization       3.3695901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.42269474
  -exchange      EXHF   =      4801.87877443
  -V(xc)+E(xc)   XCENC  =      1967.17841732
  PAW double counting   =    318930.85927770  -318053.33220744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.35024972
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.76076341 eV

  energy without entropy =    -2095.76076341  energy(sigma->0) =    -2095.76076341
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1841: real time      0.1851
    SETDIJ:  cpu time      2.6930: real time      2.7040
    TRIAL :  cpu time    262.9093: real time    264.3122
    CORREC:  cpu time    271.2604: real time    272.7311
    CHARGE:  cpu time      0.1645: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time    537.2124: real time    540.1098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1752478E-01  (-0.3311293E-02)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062370 magnetization       3.3696030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.59230826
  -exchange      EXHF   =      4801.87606261
  -V(xc)+E(xc)   XCENC  =      1967.17811147
  PAW double counting   =    318927.27380348  -318049.74395000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.19792655
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.77828819 eV

  energy without entropy =    -2095.77828819  energy(sigma->0) =    -2095.77828819
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1843: real time      0.1852
    SETDIJ:  cpu time      2.6961: real time      2.7069
    TRIAL :  cpu time    266.5025: real time    267.8683
    CORREC:  cpu time    265.3081: real time    266.7857
    CHARGE:  cpu time      0.1645: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time    534.8566: real time    537.7240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3311287E-02  (-0.6316273E-03)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062508 magnetization       3.3695547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.62677004
  -exchange      EXHF   =      4801.88276636
  -V(xc)+E(xc)   XCENC  =      1967.18068708
  PAW double counting   =    318935.19422773  -318057.66730790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.17312176
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78159948 eV

  energy without entropy =    -2095.78159948  energy(sigma->0) =    -2095.78159948
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1840: real time      0.1850
    SETDIJ:  cpu time      2.6953: real time      2.7064
    TRIAL :  cpu time    337.0262: real time    338.6741
    CORREC:  cpu time    357.6786: real time    370.8010
    CHARGE:  cpu time      1.4228: real time      1.4302
    --------------------------------------------
      LOOP:  cpu time    699.0082: real time    713.8055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6315597E-03  (-0.1327060E-03)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062540 magnetization       3.3695684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.56564070
  -exchange      EXHF   =      4801.88072228
  -V(xc)+E(xc)   XCENC  =      1967.17938758
  PAW double counting   =    318936.29667570  -318058.76815879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.23313617
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78223104 eV

  energy without entropy =    -2095.78223104  energy(sigma->0) =    -2095.78223104
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4559: real time      0.4842
    SETDIJ:  cpu time      2.6867: real time      2.6980
    TRIAL :  cpu time    266.7981: real time    268.0497
    CORREC:  cpu time    269.4784: real time    270.8188
    CHARGE:  cpu time      0.1644: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time    539.6608: real time    542.2948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327098E-03  (-0.3877123E-04)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062922 magnetization       3.3695899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.58470039
  -exchange      EXHF   =      4801.88244242
  -V(xc)+E(xc)   XCENC  =      1967.18008155
  PAW double counting   =    318934.80743128  -318057.27855505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21698260
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78236375 eV

  energy without entropy =    -2095.78236375  energy(sigma->0) =    -2095.78236375
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1840: real time      0.1851
    SETDIJ:  cpu time      2.6940: real time      2.7047
    TRIAL :  cpu time    309.2372: real time    310.7216
    CORREC:  cpu time    262.5551: real time    263.9244
    CHARGE:  cpu time      0.1636: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time    574.8351: real time    577.7128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3877545E-04  (-0.1221638E-04)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062953 magnetization       3.3695958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.59435707
  -exchange      EXHF   =      4801.88302833
  -V(xc)+E(xc)   XCENC  =      1967.18031914
  PAW double counting   =    318933.97759970  -318056.44923589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20767578
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78240252 eV

  energy without entropy =    -2095.78240252  energy(sigma->0) =    -2095.78240252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1844: real time      0.1853
    SETDIJ:  cpu time      2.6958: real time      2.7071
    TRIAL :  cpu time    313.5294: real time    316.9754
    CORREC:  cpu time    305.2122: real time    311.5778
    CHARGE:  cpu time      0.1658: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    621.7889: real time    631.6248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1221660E-04  (-0.4732583E-05)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062905 magnetization       3.3695929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.59247621
  -exchange      EXHF   =      4801.88304122
  -V(xc)+E(xc)   XCENC  =      1967.18026909
  PAW double counting   =    318934.30298609  -318056.77466836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20948561
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78241474 eV

  energy without entropy =    -2095.78241474  energy(sigma->0) =    -2095.78241474
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1831: real time      0.1840
    SETDIJ:  cpu time      2.6940: real time      2.7052
    TRIAL :  cpu time    312.6113: real time    316.9548
    CORREC:  cpu time    352.7211: real time    364.1167
    CHARGE:  cpu time      1.3701: real time      1.3772
    --------------------------------------------
      LOOP:  cpu time    669.5809: real time    685.3506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4729294E-05  (-0.2129078E-05)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062929 magnetization       3.3695928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.58883025
  -exchange      EXHF   =      4801.88298021
  -V(xc)+E(xc)   XCENC  =      1967.18019180
  PAW double counting   =    318934.79586883  -318057.26744556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21310355
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78241947 eV

  energy without entropy =    -2095.78241947  energy(sigma->0) =    -2095.78241947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2551: real time      0.2564
    SETDIJ:  cpu time      2.6908: real time      2.7020
    TRIAL :  cpu time    263.2809: real time    264.5624
    CORREC:  cpu time    264.1195: real time    265.4160
    CHARGE:  cpu time      0.1629: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time    530.5876: real time    533.1804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127837E-05  (-0.9451141E-06)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0063006 magnetization       3.3695933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.58930445
  -exchange      EXHF   =      4801.88314057
  -V(xc)+E(xc)   XCENC  =      1967.18024039
  PAW double counting   =    318935.00877307  -318057.48034498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21284525
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78242160 eV

  energy without entropy =    -2095.78242160  energy(sigma->0) =    -2095.78242160
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1842: real time      0.1853
    SETDIJ:  cpu time      2.6967: real time      2.7076
    TRIAL :  cpu time    262.8618: real time    264.1592
    CORREC:  cpu time    265.6848: real time    267.0582
    EDDIAG:  cpu time    262.9937: real time    264.3928
    CHARGE:  cpu time      0.1700: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time    794.5925: real time    798.6837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9447695E-06  (-0.4682581E-06)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0063043 magnetization       3.3695943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.34980005
  -Hartree energ DENC   =    -27090.58997155
  -exchange      EXHF   =      4801.88322991
  -V(xc)+E(xc)   XCENC  =      1967.18026950
  PAW double counting   =    318934.94871926  -318057.42034571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21223300
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78242254 eV

  energy without entropy =    -2095.78242254  energy(sigma->0) =    -2095.78242254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9362


 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  -5.2338       2  -5.0746       3  -5.3712       4  -5.0953       5  -5.1272
       6  -5.1131       7  -5.2145       8  -5.1535       9  -5.1618      10  -5.1607
      11  -5.3198      12  -5.0861      13  -5.1498      14  -5.2559      15  -5.1167
      16  -5.1291      17 -70.6334      18 -70.7530      19 -70.6886      20 -70.7574
      21 -70.7090      22 -70.7064      23 -70.6898      24 -70.7403      25 -70.6803
      26 -71.1396      27 -70.7634      28 -70.6960      29 -70.7262      30 -70.7497
      31 -70.8229      32 -81.9515      33 -82.0402      34 -82.0825      35 -82.1373
      36 -81.9634      37 -81.9570      38 -82.0198      39 -82.0058      40 -82.3207
      41 -81.9644      42 -82.0269      43 -81.9490      44 -82.1606      45 -81.9386
      46 -81.9841      47 -81.9326      48 -81.9588      49 -82.2499      50 -81.9834
      51 -81.9917      52 -81.9481      53 -81.9767      54 -81.9647      55 -81.9476
      56 -82.0220      57 -81.9424      58 -82.3483      59 -82.0081      60 -82.0285
      61 -81.9262      62 -82.0500      63 -81.9370      64 -81.9571      65 -81.6699
      66 -81.6564      67 -81.6148      68 -81.6234      69 -81.6502      70 -81.6162
      71 -81.5834      72 -81.6475      73 -81.5557      74 -83.0238      75 -81.6142
      76 -81.6213      77 -81.5949      78 -81.7011      79 -81.6019      80 -63.5757
      81 -63.3917      82 -63.4123      83 -63.3905      84 -64.0402      85 -63.3789
      86 -63.4255      87 -63.3499      88 -63.3843      89 -63.4314      90 -63.4539
      91 -63.5224      92 -63.4186      93 -63.3668      94 -63.5665      95 -63.4491
      96 -64.4108      97 -64.3782      98 -64.2683      99 -64.2220     100 -64.2204
     101 -64.2600     102 -64.2324     103 -64.2053     104 -64.2727     105 -64.1813
     106 -65.1545     107 -64.2366     108 -64.2479     109 -64.2054     110 -64.3401
     111 -64.2010     112 -63.3056     113 -64.0995     114 -63.3002     115 -63.3276
     116 -63.3075     117 -63.3528     118 -63.3031     119 -63.2890     120 -63.3195
     121 -63.3036     122 -63.5197     123 -63.4711     124 -63.3797     125 -63.2630
     126 -63.4263     127 -63.2934     128 -64.3823     129 -64.2232     130 -64.1309
     131 -64.1409     132 -64.1347     133 -64.1521     134 -64.1171     135 -64.0824
     136 -64.1494     137 -64.0651     138 -65.0517     139 -64.1131     140 -64.1271
     141 -64.0787     142 -64.2816     143 -64.0876     144 -63.9441     145 -63.0763
     146 -63.1552     147 -63.0527     148 -63.1096     149 -63.0816     150 -63.0958
     151 -63.0477     152 -63.1156     153 -63.0292     154 -64.3826     155 -63.0878
     156 -63.0748     157 -63.0767     158 -63.1455     159 -63.0999     160 -64.1322
     161 -64.3157     162 -64.1999     163 -64.1911     164 -64.1018     165 -64.1267
     166 -64.1538     167 -64.1332     168 -64.3153     169 -64.1105     170 -64.3257
     171 -64.1282     172 -64.2660     173 -64.1000     174 -64.1635     175 -64.0745
     176 -63.1148     177 -63.0153     178 -67.0951     179 -63.0766     180 -63.0712
     181 -63.0400     182 -63.1667     183 -63.0623     184 -63.4393     185 -63.1423
     186 -63.1243     187 -63.0400     188 -63.0749     189 -63.1447     190 -63.0557
     191 -63.0685     192 -64.2580     193 -64.1866     194 -64.4857     195 -64.2691
     196 -64.2258     197 -64.1685     198 -64.2912     199 -64.2070     200 -64.2134
     201 -64.5109     202 -64.2104     203 -64.2115     204 -64.1856     205 -64.3132
     206 -64.1849     207 -64.1959     208 -42.9749



 E-fermi :  -1.4507     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4507120402

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1228      1.00000
      2     -23.7581      1.00000
      3     -23.7162      1.00000
      4     -23.6950      1.00000
      5     -23.6196      1.00000
      6     -23.6067      1.00000
      7     -23.5632      1.00000
      8     -23.5334      1.00000
      9     -23.4793      1.00000
     10     -23.3403      1.00000
     11     -23.3266      1.00000
     12     -23.2814      1.00000
     13     -23.2347      1.00000
     14     -23.2102      1.00000
     15     -23.2048      1.00000
     16     -23.1900      1.00000
     17     -23.1580      1.00000
     18     -23.0892      1.00000
     19     -23.0325      1.00000
     20     -22.9888      1.00000
     21     -22.9778      1.00000
     22     -22.9571      1.00000
     23     -22.9400      1.00000
     24     -22.9307      1.00000
     25     -22.9147      1.00000
     26     -22.9076      1.00000
     27     -22.8784      1.00000
     28     -22.8596      1.00000
     29     -22.7841      1.00000
     30     -22.6020      1.00000
     31     -22.5784      1.00000
     32     -22.5447      1.00000
     33     -22.4765      1.00000
     34     -22.4666      1.00000
     35     -22.3839      1.00000
     36     -22.3604      1.00000
     37     -22.3249      1.00000
     38     -22.2987      1.00000
     39     -22.2845      1.00000
     40     -22.2719      1.00000
     41     -22.2653      1.00000
     42     -22.2596      1.00000
     43     -22.2338      1.00000
     44     -22.2227      1.00000
     45     -22.1892      1.00000
     46     -22.1190      1.00000
     47     -21.9546      1.00000
     48     -21.9070      1.00000
     49     -21.8799      1.00000
     50     -21.8585      1.00000
     51     -21.8503      1.00000
     52     -21.8433      1.00000
     53     -21.8403      1.00000
     54     -21.8000      1.00000
     55     -21.7978      1.00000
     56     -21.7778      1.00000
     57     -21.7706      1.00000
     58     -21.7635      1.00000
     59     -21.7606      1.00000
     60     -21.7566      1.00000
     61     -21.7517      1.00000
     62     -21.7492      1.00000
     63     -21.7379      1.00000
     64     -21.7334      1.00000
     65     -21.7245      1.00000
     66     -21.7184      1.00000
     67     -21.7142      1.00000
     68     -21.6584      1.00000
     69     -21.6403      1.00000
     70     -21.6092      1.00000
     71     -21.4949      1.00000
     72     -21.4811      1.00000
     73     -21.4535      1.00000
     74     -21.4139      1.00000
     75     -21.4055      1.00000
     76     -21.3771      1.00000
     77     -21.3625      1.00000
     78     -21.3463      1.00000
     79     -21.3228      1.00000
     80     -21.3166      1.00000
     81     -21.3029      1.00000
     82     -21.2910      1.00000
     83     -21.2742      1.00000
     84     -21.2589      1.00000
     85     -21.2014      1.00000
     86     -21.1678      1.00000
     87     -21.1040      1.00000
     88     -21.0860      1.00000
     89     -21.0809      1.00000
     90     -21.0711      1.00000
     91     -21.0616      1.00000
     92     -21.0488      1.00000
     93     -21.0339      1.00000
     94     -21.0041      1.00000
     95     -20.9929      1.00000
     96     -20.9835      1.00000
     97     -20.9825      1.00000
     98     -20.9634      1.00000
     99     -20.9612      1.00000
    100     -20.9406      1.00000
    101     -20.9342      1.00000
    102     -20.9289      1.00000
    103     -20.9142      1.00000
    104     -20.9051      1.00000
    105     -20.9033      1.00000
    106     -20.8918      1.00000
    107     -20.8827      1.00000
    108     -20.8714      1.00000
    109     -20.8695      1.00000
    110     -20.8671      1.00000
    111     -20.8597      1.00000
    112     -20.8527      1.00000
    113     -20.8204      1.00000
    114     -20.8122      1.00000
    115     -20.7306      1.00000
    116     -20.7193      1.00000
    117     -20.7128      1.00000
    118     -20.6962      1.00000
    119     -20.6616      1.00000
    120     -20.6529      1.00000
    121     -20.6288      1.00000
    122     -20.5500      1.00000
    123     -20.5417      1.00000
    124     -20.5300      1.00000
    125     -20.5152      1.00000
    126     -20.4938      1.00000
    127     -20.4752      1.00000
    128     -20.4510      1.00000
    129     -13.6672      1.00000
    130     -13.6158      1.00000
    131     -13.6037      1.00000
    132     -13.5999      1.00000
    133     -13.5708      1.00000
    134     -13.5380      1.00000
    135     -13.5304      1.00000
    136     -13.5188      1.00000
    137     -13.5081      1.00000
    138     -13.5059      1.00000
    139     -13.4818      1.00000
    140     -13.4755      1.00000
    141     -13.4599      1.00000
    142     -13.4485      1.00000
    143     -13.4404      1.00000
    144     -13.4401      1.00000
    145     -13.4362      1.00000
    146     -13.4353      1.00000
    147     -13.4179      1.00000
    148     -13.4151      1.00000
    149     -13.4121      1.00000
    150     -13.4071      1.00000
    151     -13.4066      1.00000
    152     -13.4035      1.00000
    153     -13.4025      1.00000
    154     -13.3982      1.00000
    155     -13.3926      1.00000
    156     -13.3788      1.00000
    157     -13.3785      1.00000
    158     -13.3756      1.00000
    159     -13.3751      1.00000
    160     -13.3743      1.00000
    161     -13.3668      1.00000
    162     -13.3642      1.00000
    163     -13.3631      1.00000
    164     -13.3541      1.00000
    165     -13.3540      1.00000
    166     -13.3521      1.00000
    167     -13.3497      1.00000
    168     -13.3399      1.00000
    169     -13.3341      1.00000
    170     -13.3329      1.00000
    171     -13.3314      1.00000
    172     -13.3213      1.00000
    173     -13.3159      1.00000
    174     -13.3010      1.00000
    175     -13.2906      1.00000
    176     -13.2819      1.00000
    177     -11.7412      1.00000
    178     -11.4731      1.00000
    179     -11.4019      1.00000
    180     -11.2893      1.00000
    181     -11.1181      1.00000
    182     -11.0467      1.00000
    183     -10.8985      1.00000
    184     -10.8799      1.00000
    185     -10.7917      1.00000
    186     -10.7485      1.00000
    187     -10.7321      1.00000
    188     -10.6730      1.00000
    189     -10.6161      1.00000
    190     -10.5961      1.00000
    191     -10.5645      1.00000
    192     -10.4713      1.00000
    193     -10.3141      1.00000
    194     -10.1867      1.00000
    195     -10.1464      1.00000
    196     -10.1028      1.00000
    197     -10.0813      1.00000
    198     -10.0107      1.00000
    199     -10.0049      1.00000
    200      -9.9524      1.00000
    201      -9.8769      1.00000
    202      -9.8341      1.00000
    203      -9.8204      1.00000
    204      -9.7592      1.00000
    205      -9.7031      1.00000
    206      -9.6062      1.00000
    207      -9.5240      1.00000
    208      -9.3715      1.00000
    209      -9.2567      1.00000
    210      -9.2310      1.00000
    211      -9.0560      1.00000
    212      -8.9731      1.00000
    213      -8.9095      1.00000
    214      -8.8622      1.00000
    215      -8.8329      1.00000
    216      -8.8146      1.00000
    217      -8.8025      1.00000
    218      -8.7767      1.00000
    219      -8.7552      1.00000
    220      -8.7530      1.00000
    221      -8.6354      1.00000
    222      -8.5553      1.00000
    223      -8.4752      1.00000
    224      -8.4052      1.00000
    225      -8.3568      1.00000
    226      -8.2345      1.00000
    227      -8.1811      1.00000
    228      -8.1629      1.00000
    229      -8.0536      1.00000
    230      -8.0243      1.00000
    231      -8.0019      1.00000
    232      -7.9705      1.00000
    233      -7.9583      1.00000
    234      -7.9205      1.00000
    235      -7.8949      1.00000
    236      -7.8892      1.00000
    237      -7.8857      1.00000
    238      -7.8429      1.00000
    239      -7.8324      1.00000
    240      -7.8152      1.00000
    241      -7.8092      1.00000
    242      -7.7857      1.00000
    243      -7.7644      1.00000
    244      -7.7364      1.00000
    245      -7.7118      1.00000
    246      -7.7032      1.00000
    247      -7.6607      1.00000
    248      -7.6520      1.00000
    249      -7.6302      1.00000
    250      -7.5741      1.00000
    251      -7.5182      1.00000
    252      -7.5070      1.00000
    253      -7.4968      1.00000
    254      -7.4716      1.00000
    255      -7.4392      1.00000
    256      -7.4335      1.00000
    257      -7.3890      1.00000
    258      -7.3464      1.00000
    259      -7.3204      1.00000
    260      -7.2906      1.00000
    261      -7.2588      1.00000
    262      -7.0688      1.00000
    263      -6.8966      1.00000
    264      -6.8502      1.00000
    265      -6.8284      1.00000
    266      -6.7791      1.00000
    267      -6.7547      1.00000
    268      -6.7374      1.00000
    269      -6.7084      1.00000
    270      -6.6960      1.00000
    271      -6.6928      1.00000
    272      -6.6751      1.00000
    273      -6.6691      1.00000
    274      -6.6466      1.00000
    275      -6.6219      1.00000
    276      -6.5942      1.00000
    277      -6.5866      1.00000
    278      -6.5676      1.00000
    279      -6.5334      1.00000
    280      -6.5223      1.00000
    281      -6.5107      1.00000
    282      -6.4697      1.00000
    283      -6.4345      1.00000
    284      -6.4277      1.00000
    285      -6.3736      1.00000
    286      -6.3671      1.00000
    287      -6.3615      1.00000
    288      -6.3418      1.00000
    289      -6.3305      1.00000
    290      -6.3118      1.00000
    291      -6.2743      1.00000
    292      -6.2507      1.00000
    293      -6.2331      1.00000
    294      -6.2299      1.00000
    295      -6.2034      1.00000
    296      -6.1946      1.00000
    297      -6.1846      1.00000
    298      -6.1729      1.00000
    299      -6.1396      1.00000
    300      -6.1087      1.00000
    301      -6.1062      1.00000
    302      -6.0840      1.00000
    303      -6.0626      1.00000
    304      -6.0297      1.00000
    305      -6.0190      1.00000
    306      -6.0112      1.00000
    307      -6.0066      1.00000
    308      -5.9833      1.00000
    309      -5.9542      1.00000
    310      -5.9189      1.00000
    311      -5.8580      1.00000
    312      -5.8357      1.00000
    313      -5.7917      1.00000
    314      -5.7455      1.00000
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    565       0.5133      0.00000
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    569       7.1532      0.00000
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    675      10.6081      0.00000
    676      10.6303      0.00000
 Fermi energy:        -1.4507120402

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7450      1.00000
      2     -23.8423      1.00000
      3     -23.7377      1.00000
      4     -23.7059      1.00000
      5     -23.6881      1.00000
      6     -23.6188      1.00000
      7     -23.5567      1.00000
      8     -23.5329      1.00000
      9     -23.4848      1.00000
     10     -23.4763      1.00000
     11     -23.3251      1.00000
     12     -23.3094      1.00000
     13     -23.2740      1.00000
     14     -23.2320      1.00000
     15     -23.2080      1.00000
     16     -23.2050      1.00000
     17     -23.1926      1.00000
     18     -23.1574      1.00000
     19     -23.0611      1.00000
     20     -23.0219      1.00000
     21     -22.9821      1.00000
     22     -22.9697      1.00000
     23     -22.9484      1.00000
     24     -22.9391      1.00000
     25     -22.9267      1.00000
     26     -22.9147      1.00000
     27     -22.9074      1.00000
     28     -22.8784      1.00000
     29     -22.8595      1.00000
     30     -22.7083      1.00000
     31     -22.6066      1.00000
     32     -22.5577      1.00000
     33     -22.5372      1.00000
     34     -22.4665      1.00000
     35     -22.4431      1.00000
     36     -22.3751      1.00000
     37     -22.3553      1.00000
     38     -22.3188      1.00000
     39     -22.2962      1.00000
     40     -22.2800      1.00000
     41     -22.2713      1.00000
     42     -22.2575      1.00000
     43     -22.2441      1.00000
     44     -22.2227      1.00000
     45     -22.1989      1.00000
     46     -22.1633      1.00000
     47     -22.1092      1.00000
     48     -21.9519      1.00000
     49     -21.9061      1.00000
     50     -21.8774      1.00000
     51     -21.8545      1.00000
     52     -21.8436      1.00000
     53     -21.8413      1.00000
     54     -21.7998      1.00000
     55     -21.7972      1.00000
     56     -21.7710      1.00000
     57     -21.7634      1.00000
     58     -21.7614      1.00000
     59     -21.7566      1.00000
     60     -21.7524      1.00000
     61     -21.7499      1.00000
     62     -21.7379      1.00000
     63     -21.7336      1.00000
     64     -21.7247      1.00000
     65     -21.7183      1.00000
     66     -21.7142      1.00000
     67     -21.6741      1.00000
     68     -21.5380      1.00000
     69     -21.5039      1.00000
     70     -21.4734      1.00000
     71     -21.4375      1.00000
     72     -21.4102      1.00000
     73     -21.4018      1.00000
     74     -21.3804      1.00000
     75     -21.3585      1.00000
     76     -21.3431      1.00000
     77     -21.3377      1.00000
     78     -21.3166      1.00000
     79     -21.3036      1.00000
     80     -21.2925      1.00000
     81     -21.2754      1.00000
     82     -21.2686      1.00000
     83     -21.2560      1.00000
     84     -21.2362      1.00000
     85     -21.1710      1.00000
     86     -21.1467      1.00000
     87     -21.0898      1.00000
     88     -21.0804      1.00000
     89     -21.0709      1.00000
     90     -21.0678      1.00000
     91     -21.0611      1.00000
     92     -21.0339      1.00000
     93     -21.0038      1.00000
     94     -20.9924      1.00000
     95     -20.9834      1.00000
     96     -20.9819      1.00000
     97     -20.9614      1.00000
     98     -20.9608      1.00000
     99     -20.9551      1.00000
    100     -20.9373      1.00000
    101     -20.9299      1.00000
    102     -20.9203      1.00000
    103     -20.9137      1.00000
    104     -20.9043      1.00000
    105     -20.8991      1.00000
    106     -20.8912      1.00000
    107     -20.8826      1.00000
    108     -20.8713      1.00000
    109     -20.8694      1.00000
    110     -20.8665      1.00000
    111     -20.8593      1.00000
    112     -20.8527      1.00000
    113     -20.8204      1.00000
    114     -20.8122      1.00000
    115     -20.7302      1.00000
    116     -20.7191      1.00000
    117     -20.7128      1.00000
    118     -20.6961      1.00000
    119     -20.6616      1.00000
    120     -20.6529      1.00000
    121     -20.6289      1.00000
    122     -20.5500      1.00000
    123     -20.5416      1.00000
    124     -20.5299      1.00000
    125     -20.5152      1.00000
    126     -20.4938      1.00000
    127     -20.4753      1.00000
    128     -20.4510      1.00000
    129     -13.6670      1.00000
    130     -13.6155      1.00000
    131     -13.6036      1.00000
    132     -13.5989      1.00000
    133     -13.5708      1.00000
    134     -13.5377      1.00000
    135     -13.5305      1.00000
    136     -13.5188      1.00000
    137     -13.5073      1.00000
    138     -13.5054      1.00000
    139     -13.4816      1.00000
    140     -13.4755      1.00000
    141     -13.4599      1.00000
    142     -13.4473      1.00000
    143     -13.4404      1.00000
    144     -13.4401      1.00000
    145     -13.4362      1.00000
    146     -13.4353      1.00000
    147     -13.4179      1.00000
    148     -13.4151      1.00000
    149     -13.4121      1.00000
    150     -13.4071      1.00000
    151     -13.4066      1.00000
    152     -13.4035      1.00000
    153     -13.4025      1.00000
    154     -13.3982      1.00000
    155     -13.3926      1.00000
    156     -13.3788      1.00000
    157     -13.3785      1.00000
    158     -13.3755      1.00000
    159     -13.3751      1.00000
    160     -13.3743      1.00000
    161     -13.3668      1.00000
    162     -13.3642      1.00000
    163     -13.3631      1.00000
    164     -13.3541      1.00000
    165     -13.3540      1.00000
    166     -13.3521      1.00000
    167     -13.3497      1.00000
    168     -13.3399      1.00000
    169     -13.3341      1.00000
    170     -13.3329      1.00000
    171     -13.3314      1.00000
    172     -13.3213      1.00000
    173     -13.3159      1.00000
    174     -13.3010      1.00000
    175     -13.2906      1.00000
    176     -13.2819      1.00000
    177     -11.7489      1.00000
    178     -11.4505      1.00000
    179     -11.3758      1.00000
    180     -11.2799      1.00000
    181     -11.0651      1.00000
    182     -11.0285      1.00000
    183     -10.8794      1.00000
    184     -10.8378      1.00000
    185     -10.7475      1.00000
    186     -10.7436      1.00000
    187     -10.6833      1.00000
    188     -10.6441      1.00000
    189     -10.6041      1.00000
    190     -10.5828      1.00000
    191     -10.5404      1.00000
    192     -10.4491      1.00000
    193     -10.2269      1.00000
    194     -10.1428      1.00000
    195     -10.1015      1.00000
    196     -10.0403      1.00000
    197     -10.0097      1.00000
    198      -9.9857      1.00000
    199      -9.9493      1.00000
    200      -9.8713      1.00000
    201      -9.8450      1.00000
    202      -9.7957      1.00000
    203      -9.7576      1.00000
    204      -9.7007      1.00000
    205      -9.3688      1.00000
    206      -9.1547      1.00000
    207      -8.9966      1.00000
    208      -8.9618      1.00000
    209      -8.9004      1.00000
    210      -8.8696      1.00000
    211      -8.8339      1.00000
    212      -8.8230      1.00000
    213      -8.8058      1.00000
    214      -8.7749      1.00000
    215      -8.7624      1.00000
    216      -8.6652      1.00000
    217      -8.5847      1.00000
    218      -8.5620      1.00000
    219      -8.4120      1.00000
    220      -8.3967      1.00000
    221      -8.3245      1.00000
    222      -8.2704      1.00000
    223      -8.2200      1.00000
    224      -8.1726      1.00000
    225      -8.0974      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
-14.267  -0.001  -0.014 -13.299  -0.001  -0.012  -0.001   0.001
 -0.001 -14.285  -0.004  -0.001 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.289  -0.012  -0.003 -13.319   0.001  -0.002
-13.299  -0.001  -0.012 -12.395  -0.001  -0.011  -0.001   0.001
 -0.001 -13.315  -0.003  -0.001 -12.410  -0.003  -0.001   0.002
 -0.012  -0.003 -13.319  -0.011  -0.003 -12.413   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.267  -0.001  -0.014 -13.299  -0.001  -0.012  -0.001   0.001
 -0.001 -14.285  -0.004  -0.001 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.289  -0.012  -0.003 -13.319   0.001  -0.002
-13.299  -0.001  -0.012 -12.395  -0.001  -0.011  -0.001   0.001
 -0.001 -13.315  -0.003  -0.001 -12.410  -0.003  -0.001   0.002
 -0.012  -0.003 -13.319  -0.011  -0.003 -12.413   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.821  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.575   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.821  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.575   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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        0.427   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        0.423   0.468   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.423   0.470   0.000   0.893
   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   0.887
   32        0.665   1.028   0.000   1.692
   33        0.663   1.025   0.000   1.688
   34        0.664   1.024   0.000   1.688
   35        0.662   1.019   0.000   1.681
   36        0.664   1.024   0.000   1.688
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.027   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        0.667   1.032   0.000   1.700
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.688
   48        0.669   1.034   0.000   1.703
   49        0.668   1.033   0.000   1.701
   50        0.666   1.026   0.000   1.691
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.691
   58        0.666   1.024   0.000   1.690
   59        0.666   1.029   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   1.035   0.000   1.705
   65        0.668   1.028   0.000   1.696
   66        0.667   1.026   0.000   1.693
   67        0.666   1.022   0.000   1.688
   68        0.667   1.025   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   1.044   0.000   1.717
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.691
   77        0.666   1.024   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   3.703   0.000   5.262
   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   5.255
   84        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.256
   86        1.556   3.698   0.000   5.254
   87        1.557   3.696   0.000   5.253
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   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   5.254
   94        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.734   0.000   5.292
   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   3.727   0.000   5.285
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.288
  105        1.557   3.730   0.000   5.287
  106        1.559   3.733   0.000   5.291
  107        1.558   3.732   0.000   5.290
  108        1.557   3.728   0.000   5.284
  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        1.559   3.707   0.000   5.266
  113        1.561   3.650   0.000   5.211
  114        1.557   3.700   0.000   5.257
  115        1.557   3.702   0.000   5.260
  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   5.257
  119        1.557   3.701   0.000   5.259
  120        1.558   3.702   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   3.697   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   3.745   0.000   5.301
  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   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   0.000   5.254
  146        1.559   3.687   0.000   5.246
  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   5.248
  153        1.559   3.686   0.000   5.245
  154        1.565   3.666   0.000   5.230
  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   3.687   0.000   5.246
  160        1.562   3.724   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   3.724   0.000   5.285
  165        1.561   3.724   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   5.286
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.286
  171        1.561   3.725   0.000   5.286
  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   3.695   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.598   3.353   0.000   4.950
  179        1.559   3.693   0.000   5.253
  180        1.559   3.694   0.000   5.254
  181        1.559   3.693   0.000   5.252
  182        1.560   3.694   0.000   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  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   5.252
  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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.292
  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   3.734   0.000   5.294
  200        1.560   3.733   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.482   6.278 873.575



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.136   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    517.2499: real time    521.9660
    FORNL :  cpu time      1.2948: real time      1.3012
    STRESS:  cpu time      2.3872: real time      2.3985
    FORCOR:  cpu time      0.1956: real time      0.1965
    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  -14533.77733-13341.84034-14539.39381   297.50991  -255.89430   851.30703
  Hartree  8694.07223  9746.37525  8650.14260   183.55676  -186.65217   693.07742
  E(xc)   -3261.17797 -3257.16027 -3260.34722    -0.92475     0.09960     0.38575
  Local  -10005.93877-12231.87921 -9919.62981  -475.31188   443.29738 -1543.95680
  n-local  -530.50619  -580.53214  -543.98274    13.12745    -2.06229    -4.60722
  augment   652.16123   658.26710   651.90449    -4.13205     0.23155    -0.36851
  Kinetic 19624.80695 19640.17568 19609.46370   -11.37957    11.69879     2.67701
  Fock    -3085.22017 -3082.20194 -3084.67960    -0.10186    -1.03252     0.47522
  -------------------------------------------------------------------------------------
  Total     -48.35965   -51.57549   -39.30202     2.34402     9.68605    -1.01011
  in kB     -25.56488   -27.26490   -20.77665     1.23914     5.12044    -0.53398
  external pressure =      -24.54 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
 -----------------------------------------------------------------------------------------------
   0.525E+01 -.621E+01 0.237E+02   -.564E+01 0.648E+01 -.232E+02   0.290E+00 -.199E+00 -.329E+00
   0.206E+01 -.984E+01 0.252E+02   -.238E+01 0.954E+01 -.247E+02   0.241E+00 0.223E+00 -.416E+00
   0.280E+02 -.108E+02 0.313E+02   -.273E+02 0.942E+01 -.307E+02   -.479E+00 0.980E+00 -.436E+00
   0.533E+01 -.797E+01 0.288E+02   -.556E+01 0.762E+01 -.283E+02   0.167E+00 0.256E+00 -.350E+00
   0.366E+01 -.561E+01 0.275E+02   -.395E+01 0.538E+01 -.269E+02   0.218E+00 0.170E+00 -.391E+00
   0.691E+01 -.714E+01 0.238E+02   -.716E+01 0.685E+01 -.233E+02   0.185E+00 0.214E+00 -.341E+00
   -.141E+02 -.132E+02 0.355E+02   0.133E+02 0.127E+02 -.348E+02   0.596E+00 0.393E+00 -.488E+00
   0.256E+01 -.880E+00 0.182E+02   -.295E+01 0.683E+00 -.180E+02   0.285E+00 0.145E+00 -.192E+00
   -.554E+01 0.149E+02 -.289E+02   0.562E+01 -.143E+02 0.283E+02   -.589E-01 -.477E+00 0.464E+00
   -.684E+01 0.424E+01 -.204E+02   0.703E+01 -.398E+01 0.201E+02   -.137E+00 -.193E+00 0.204E+00
   -.546E+00 -.148E+02 -.381E+02   0.974E+00 0.141E+02 0.370E+02   -.316E+00 0.481E+00 0.789E+00
   -.428E+01 0.527E+01 -.255E+02   0.460E+01 -.501E+01 0.251E+02   -.240E+00 -.189E+00 0.339E+00
   -.313E+01 0.904E+01 -.264E+02   0.358E+01 -.861E+01 0.258E+02   -.322E+00 -.320E+00 0.439E+00
   -.555E+01 0.208E+01 -.324E+02   0.604E+01 -.209E+01 0.324E+02   -.362E+00 0.412E-02 0.181E-01
   -.357E+01 0.556E+01 -.276E+02   0.393E+01 -.534E+01 0.269E+02   -.264E+00 -.169E+00 0.497E+00
   -.462E+01 0.418E+01 -.277E+02   0.490E+01 -.391E+01 0.273E+02   -.202E+00 -.204E+00 0.322E+00
   -.139E+02 -.156E+01 -.466E+01   0.130E+02 0.136E+01 0.395E+01   0.937E+00 0.204E+00 0.746E+00
   -.107E+02 -.702E+01 -.692E+01   0.997E+01 0.631E+01 0.619E+01   0.784E+00 0.759E+00 0.756E+00
   -.119E+02 -.788E+01 -.531E+01   0.112E+02 0.712E+01 0.446E+01   0.751E+00 0.813E+00 0.893E+00
   -.120E+02 -.877E+01 -.412E+01   0.115E+02 0.818E+01 0.342E+01   0.572E+00 0.642E+00 0.742E+00
   -.116E+02 -.590E+01 -.719E+01   0.108E+02 0.528E+01 0.634E+01   0.783E+00 0.672E+00 0.890E+00
   -.127E+02 -.528E+01 -.538E+01   0.120E+02 0.467E+01 0.465E+01   0.834E+00 0.666E+00 0.755E+00
   -.112E+02 -.837E+01 -.609E+01   0.105E+02 0.772E+01 0.528E+01   0.790E+00 0.703E+00 0.846E+00
   0.120E+02 0.779E+01 0.584E+01   -.113E+02 -.718E+01 -.510E+01   -.782E+00 -.663E+00 -.764E+00
   0.128E+02 0.504E+01 0.524E+01   -.121E+02 -.446E+01 -.446E+01   -.788E+00 -.646E+00 -.806E+00
   0.162E+02 0.908E+01 0.647E+01   -.157E+02 -.729E+01 -.716E+01   -.515E+00 -.189E+01 0.741E+00
   0.119E+02 0.818E+01 0.610E+01   -.112E+02 -.761E+01 -.505E+01   -.756E+00 -.642E+00 -.111E+01
   0.110E+02 0.701E+01 0.416E+01   -.102E+02 -.627E+01 -.351E+01   -.874E+00 -.818E+00 -.678E+00
   0.101E+02 0.181E+01 0.215E+01   -.938E+01 -.120E+01 -.126E+01   -.728E+00 -.658E+00 -.926E+00
   0.122E+02 0.706E+01 0.740E+01   -.113E+02 -.628E+01 -.670E+01   -.956E+00 -.864E+00 -.730E+00
   0.130E+02 0.975E+01 0.239E+01   -.121E+02 -.927E+01 -.147E+01   -.972E+00 -.529E+00 -.948E+00
   -.189E+02 -.145E+02 -.172E+02   0.210E+02 0.147E+02 0.168E+02   -.208E+01 -.182E+00 0.406E+00
   -.167E+02 -.170E+02 -.216E+02   0.190E+02 0.177E+02 0.209E+02   -.225E+01 -.715E+00 0.713E+00
   -.220E+02 -.131E+02 -.127E+02   0.244E+02 0.129E+02 0.119E+02   -.240E+01 0.132E+00 0.814E+00
   -.178E+02 -.600E+01 -.188E+02   0.203E+02 0.608E+01 0.187E+02   -.240E+01 -.885E-01 0.612E-01
   -.175E+02 -.109E+02 -.187E+02   0.195E+02 0.110E+02 0.181E+02   -.198E+01 -.155E+00 0.641E+00
   -.193E+02 -.141E+02 -.168E+02   0.215E+02 0.145E+02 0.165E+02   -.219E+01 -.410E+00 0.325E+00
   -.195E+02 -.114E+02 -.166E+02   0.212E+02 0.116E+02 0.161E+02   -.163E+01 -.236E+00 0.553E+00
   -.186E+02 -.968E+01 -.202E+02   0.207E+02 0.992E+01 0.198E+02   -.215E+01 -.250E+00 0.423E+00
   0.256E+02 0.133E+02 0.212E+02   -.293E+02 -.124E+02 -.198E+02   0.370E+01 -.899E+00 -.141E+01
   0.199E+02 0.139E+02 0.189E+02   -.219E+02 -.141E+02 -.183E+02   0.205E+01 0.204E+00 -.662E+00
   0.196E+02 0.121E+02 0.183E+02   -.218E+02 -.129E+02 -.176E+02   0.215E+01 0.730E+00 -.785E+00
   0.196E+02 0.104E+02 0.179E+02   -.217E+02 -.108E+02 -.175E+02   0.206E+01 0.421E+00 -.428E+00
   0.209E+01 0.100E+02 0.191E+02   -.328E+01 -.103E+02 -.183E+02   0.118E+01 0.274E+00 -.794E+00
   0.182E+02 0.127E+02 0.176E+02   -.204E+02 -.131E+02 -.171E+02   0.212E+01 0.455E+00 -.471E+00
   0.178E+02 0.119E+02 0.171E+02   -.198E+02 -.122E+02 -.165E+02   0.200E+01 0.276E+00 -.631E+00
   0.176E+02 0.111E+02 0.177E+02   -.198E+02 -.113E+02 -.173E+02   0.214E+01 0.244E+00 -.460E+00
   -.662E+01 0.755E+01 -.212E+02   0.920E+01 -.737E+01 0.186E+02   -.256E+01 -.180E+00 0.258E+01
   0.250E+01 0.278E+01 -.368E+02   -.826E+00 -.301E+01 0.354E+02   -.168E+01 0.237E+00 0.133E+01
   -.833E+01 0.104E+02 -.231E+02   0.106E+02 -.103E+02 0.204E+02   -.225E+01 -.103E+00 0.263E+01
   -.861E+01 0.810E+01 -.289E+02   0.109E+02 -.822E+01 0.260E+02   -.225E+01 0.112E+00 0.285E+01
   -.774E+01 0.958E+01 -.258E+02   0.999E+01 -.941E+01 0.232E+02   -.222E+01 -.166E+00 0.259E+01
   -.121E+02 0.581E+01 -.285E+02   0.143E+02 -.571E+01 0.257E+02   -.214E+01 -.815E-01 0.269E+01
   -.879E+01 0.831E+01 -.249E+02   0.111E+02 -.824E+01 0.222E+02   -.228E+01 -.687E-01 0.260E+01
   -.865E+01 0.114E+02 -.249E+02   0.110E+02 -.113E+02 0.224E+02   -.225E+01 -.125E+00 0.243E+01
   0.120E+02 -.123E+02 0.275E+02   -.145E+02 0.125E+02 -.247E+02   0.239E+01 -.270E+00 -.276E+01
   0.816E+01 -.979E+01 0.237E+02   -.105E+02 0.974E+01 -.212E+02   0.237E+01 0.817E-01 -.245E+01
   0.736E+01 -.590E+01 0.282E+02   -.999E+01 0.433E+01 -.242E+02   0.258E+01 0.157E+01 -.399E+01
   0.774E+01 -.872E+01 0.266E+02   -.998E+01 0.854E+01 -.246E+02   0.222E+01 0.186E+00 -.206E+01
   0.238E+01 -.168E+02 0.247E+02   -.459E+01 0.168E+02 -.220E+02   0.215E+01 0.389E-01 -.259E+01
   0.721E+01 -.103E+02 0.225E+02   -.960E+01 0.101E+02 -.198E+02   0.235E+01 0.165E+00 -.260E+01
   0.466E+01 -.642E+01 0.244E+02   -.691E+01 0.606E+01 -.219E+02   0.225E+01 0.382E+00 -.248E+01
   0.724E+01 -.951E+01 0.252E+02   -.958E+01 0.927E+01 -.227E+02   0.231E+01 0.235E+00 -.250E+01
   0.204E+01 -.208E+02 0.589E+01   -.524E+01 0.198E+02 -.516E+01   0.316E+01 0.104E+01 -.694E+00
   0.196E+00 -.918E+01 -.134E+02   -.358E+01 0.724E+01 0.159E+02   0.334E+01 0.192E+01 -.250E+01
   0.303E+01 -.149E+02 -.113E+02   -.611E+01 0.130E+02 0.131E+02   0.304E+01 0.187E+01 -.170E+01
   0.114E+01 -.179E+02 -.132E+02   -.452E+01 0.158E+02 0.153E+02   0.330E+01 0.206E+01 -.204E+01
   -.630E+00 -.177E+02 -.116E+02   -.264E+01 0.157E+02 0.135E+02   0.321E+01 0.192E+01 -.181E+01
   0.157E+01 -.153E+02 -.135E+02   -.465E+01 0.134E+02 0.157E+02   0.306E+01 0.187E+01 -.214E+01
   -.175E+00 -.155E+02 -.108E+02   -.319E+01 0.136E+02 0.128E+02   0.330E+01 0.191E+01 -.195E+01
   0.147E+01 -.168E+02 -.134E+02   -.461E+01 0.149E+02 0.154E+02   0.308E+01 0.189E+01 -.191E+01
   0.115E+01 0.156E+02 0.117E+02   0.209E+01 -.137E+02 -.137E+02   -.320E+01 -.188E+01 0.198E+01
   -.178E+01 0.142E+02 0.119E+02   0.497E+01 -.122E+02 -.138E+02   -.313E+01 -.199E+01 0.193E+01
   0.161E+02 0.266E+02 0.179E+02   -.175E+02 -.262E+02 -.217E+02   0.134E+01 -.401E+00 0.373E+01
   -.175E+01 0.171E+02 0.115E+02   0.501E+01 -.153E+02 -.135E+02   -.321E+01 -.179E+01 0.195E+01
   -.340E+01 0.156E+02 0.124E+02   0.671E+01 -.135E+02 -.144E+02   -.327E+01 -.208E+01 0.199E+01
   -.146E+01 0.136E+02 0.953E+01   0.470E+01 -.117E+02 -.114E+02   -.317E+01 -.189E+01 0.184E+01
   -.522E+01 0.184E+02 0.177E+02   0.845E+01 -.163E+02 -.196E+02   -.315E+01 -.205E+01 0.188E+01
   -.135E+00 0.184E+02 0.119E+02   0.330E+01 -.164E+02 -.137E+02   -.313E+01 -.197E+01 0.181E+01
   0.634E+02 0.691E+02 -.139E+02   -.771E+02 -.836E+02 0.197E+02   0.111E+02 0.118E+02 -.473E+01
   0.639E+02 0.678E+02 -.212E+02   -.764E+02 -.807E+02 0.278E+02   0.102E+02 0.104E+02 -.535E+01
   0.642E+02 0.656E+02 -.196E+02   -.771E+02 -.784E+02 0.260E+02   0.105E+02 0.103E+02 -.521E+01
   0.655E+02 0.609E+02 -.190E+02   -.782E+02 -.736E+02 0.254E+02   0.103E+02 0.103E+02 -.521E+01
   -.172E+02 0.109E+03 -.361E+02   0.503E+01 -.124E+03 0.426E+02   0.998E+01 0.128E+02 -.523E+01
   0.636E+02 0.695E+02 -.194E+02   -.761E+02 -.827E+02 0.262E+02   0.101E+02 0.107E+02 -.553E+01
   0.644E+02 0.610E+02 -.247E+02   -.771E+02 -.735E+02 0.313E+02   0.103E+02 0.101E+02 -.543E+01
   0.639E+02 0.627E+02 -.204E+02   -.766E+02 -.754E+02 0.273E+02   0.103E+02 0.103E+02 -.562E+01
   -.658E+02 -.664E+02 0.175E+02   0.787E+02 0.793E+02 -.240E+02   -.105E+02 -.105E+02 0.520E+01
   -.645E+02 -.721E+02 0.160E+02   0.776E+02 0.844E+02 -.228E+02   -.106E+02 -.100E+02 0.554E+01
   -.661E+02 -.661E+02 0.213E+02   0.791E+02 0.790E+02 -.272E+02   -.106E+02 -.105E+02 0.477E+01
   -.618E+02 -.529E+02 0.152E+02   0.750E+02 0.650E+02 -.219E+02   -.107E+02 -.985E+01 0.550E+01
   -.625E+02 -.595E+02 0.217E+02   0.750E+02 0.719E+02 -.284E+02   -.101E+02 -.101E+02 0.543E+01
   -.638E+02 -.678E+02 0.238E+02   0.765E+02 0.808E+02 -.310E+02   -.102E+02 -.105E+02 0.582E+01
   -.619E+02 -.639E+02 0.227E+02   0.729E+02 0.766E+02 -.292E+02   -.893E+01 -.103E+02 0.530E+01
   -.669E+02 -.634E+02 0.186E+02   0.795E+02 0.764E+02 -.253E+02   -.102E+02 -.105E+02 0.537E+01
   -.379E+02 -.499E+02 -.777E+02   0.466E+02 0.592E+02 0.933E+02   -.710E+01 -.750E+01 -.127E+02
   -.191E+02 -.487E+02 -.102E+03   0.249E+02 0.563E+02 0.121E+03   -.474E+01 -.619E+01 -.149E+02
   -.282E+02 -.460E+02 -.817E+02   0.354E+02 0.540E+02 0.976E+02   -.581E+01 -.646E+01 -.129E+02
   -.293E+02 -.513E+02 -.905E+02   0.363E+02 0.594E+02 0.107E+03   -.566E+01 -.659E+01 -.134E+02
   -.300E+02 -.469E+02 -.884E+02   0.370E+02 0.550E+02 0.104E+03   -.571E+01 -.654E+01 -.130E+02
   -.325E+02 -.474E+02 -.894E+02   0.399E+02 0.549E+02 0.106E+03   -.604E+01 -.612E+01 -.131E+02
   -.324E+02 -.495E+02 -.861E+02   0.394E+02 0.575E+02 0.102E+03   -.570E+01 -.645E+01 -.131E+02
   -.325E+02 -.442E+02 -.863E+02   0.400E+02 0.519E+02 0.102E+03   -.611E+01 -.625E+01 -.128E+02
   0.345E+02 0.476E+02 0.888E+02   -.417E+02 -.556E+02 -.105E+03   0.583E+01 0.647E+01 0.133E+02
   0.305E+02 0.434E+02 0.843E+02   -.378E+02 -.512E+02 -.100E+03   0.586E+01 0.629E+01 0.130E+02
   0.404E+02 0.583E+02 0.950E+02   -.471E+02 -.716E+02 -.108E+03   0.543E+01 0.108E+02 0.106E+02
   0.321E+02 0.474E+02 0.875E+02   -.396E+02 -.551E+02 -.104E+03   0.611E+01 0.625E+01 0.132E+02
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 -----------------------------------------------------------------------------------------------
   -.653E-01 -.697E+00 0.529E+01   0.130E-11 0.682E-12 0.635E-12   0.757E+00 -.641E-01 -.457E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60984      2.75362      4.93026         0.001080      0.002904     -0.002600
      1.61497     -1.00543     11.89632         0.000302      0.001574      0.001573
      2.01615     10.03792      4.98207         0.003389      0.001472     -0.002194
     -0.17219      6.50496     11.86831        -0.001164     -0.000344      0.001103
     10.92019      2.64683      4.97573         0.000153     -0.001798      0.002522
      8.94958     -1.00302     11.84992        -0.000541      0.001566     -0.003044
      9.00508     10.07404      5.01894        -0.001448     -0.000012      0.000878
      7.11760      6.52893     11.79884        -0.000455     -0.001265      0.001199
     -0.10115      1.27848      1.86891         0.001859     -0.000155      0.000748
     -2.08442     -2.46180      8.83690         0.000196      0.002718      0.001704
     -1.86244      8.61402      1.82833        -0.002301     -0.000202     -0.001264
     -3.85221      5.08286      8.78724         0.001722      0.001447      0.000398
      7.30397      1.25255      1.88938         0.001872      0.000944      0.000758
      5.32979     -2.47715      8.89094        -0.001378      0.000230     -0.000802
      5.47607      8.72828      1.87595         0.000100      0.000196      0.000203
      3.47614      5.08402      8.79553        -0.000631     -0.001659      0.001214
      1.87177     -5.24820     12.33923         0.014556     -0.011497      0.002083
      2.03280      5.94609      5.46509        -0.001153     -0.003696     -0.005255
      0.05410      2.30055     12.34090        -0.001430     -0.003014      0.007083
     11.16628     -1.59367      5.45648         0.008953     -0.010402      0.015325
      9.17966     -5.23374     12.34161        -0.003815     -0.002632      0.001124
      9.35918      5.93369      5.45986         0.001572     -0.004446      0.000682
      7.37745      2.28650     12.34004        -0.003947     -0.002548      0.001026
     -0.29430      5.43642      1.40906         0.003241      0.003917      0.004918
     -2.27818      1.81372      8.30083         0.002306     -0.008576      0.002831
     -2.11317     13.01651      1.36256        -0.002952      0.021511      0.009826
     -4.09495      9.30045      8.31367        -0.005049     -0.016342     -0.009794
      7.02277      5.43943      1.42474         0.005250     -0.015164     -0.004280
      5.04475      1.78324      8.30173         0.009234      0.005612     -0.004264
      5.22468     12.95674      1.41578         0.003285     -0.017002     -0.002821
      3.24004      9.32225      8.29449        -0.005877      0.004715      0.001070
      3.83258      5.41096      1.16438         0.007935     -0.024379      0.004199
      1.84793      1.77278      8.05213        -0.006454     -0.007513     -0.005491
      2.02335     12.90207      1.17855         0.007495     -0.015677     -0.004694
      0.03824      9.30382      8.02209        -0.015396     -0.002914      0.032739
     11.15898      5.38588      1.17353        -0.007583      0.020609      0.006886
      9.18558      1.74419      8.06410        -0.009171      0.007882     -0.004337
      9.34091     12.91164      1.16851         0.023163      0.008280     -0.001008
      7.36649      9.24723      8.07398        -0.004004     -0.007768      0.015172
     -0.32071     -1.49580      5.75742         0.009616     -0.008178     -0.022627
     -2.27359     -5.17018     12.56406        -0.000318     -0.036873      0.000551
     -2.09482      5.97844      5.70571        -0.002727     -0.022814      0.007176
     -4.07787      2.33381     12.58240         0.035742     -0.004034     -0.023497
      7.12655     -1.53703      5.71514         0.009804     -0.014811     -0.011200
      5.05446     -5.18185     12.58467         0.018300      0.011634      0.014718
      5.22882      5.98367      5.71594        -0.002721     -0.020231     -0.019323
      3.24634      2.34334     12.58540        -0.011498      0.004070      0.004784
      3.78570      2.45182      1.03610        -0.010024      0.000220      0.013852
      1.71904     -1.22491      8.03847        -0.020931      0.001016     -0.023906
      1.96618      9.92982      1.07409         0.018026     -0.014203     -0.017222
     -0.02050      6.30054      7.94934        -0.014720     -0.000710      0.018957
     11.10471      2.40665      1.07866        -0.000388      0.002783      0.024743
      9.16104     -1.23762      7.97591        -0.003068      0.014007      0.001303
      9.30592      9.92734      1.07622         0.032660     -0.001544     -0.010222
      7.31635      6.27099      7.95640         0.042994     -0.011408     -0.037412
     -0.23069      1.47329      5.80883        -0.033065     -0.031347      0.039603
     -2.21792     -2.19367     12.67218         0.022291      0.037339     -0.015995
     -2.05913      8.95184      5.82062        -0.017088      0.013658     -0.012824
     -4.01525      5.31198     12.67283         0.009256     -0.001078      0.005565
      7.08847      1.44158      5.81566        -0.031112      0.013607     -0.006400
      5.09928     -2.20243     12.69053        -0.003722      0.000094      0.007593
      5.29874      8.96279      5.81086         0.030390      0.019823     -0.004118
      3.29223      5.32346     12.67515         0.013542     -0.003625     -0.019082
      3.62576     -0.15272      2.66301         0.011117      0.003806      0.038091
      1.63624     -3.85064      9.63375         0.005937      0.005862      0.026677
      1.82865      7.31738      2.73472         0.013465     -0.006279      0.011513
     -0.14872      3.69712      9.61892        -0.022011     -0.004315     -0.003807
     10.95375     -0.20605      2.74311        -0.011408      0.000446      0.016234
      8.97525     -3.85325      9.63000         0.024057      0.017071     -0.008897
      9.16390      7.31291      2.73912        -0.010559     -0.010906     -0.018573
      7.18072      3.65819      9.62277        -0.010168     -0.009544      0.001469
     -0.09062      4.06996      4.13307        -0.011392      0.006039      0.023647
     -2.07366      0.42288     11.01463         0.008188     -0.002586      0.023157
     -2.06735     11.52622      4.10158        -0.019244      0.032619      0.007626
     -3.87227      7.92590     11.02183         0.001899     -0.015420     -0.015225
      7.22217      4.05869      4.14808        -0.008267     -0.021007      0.012825
      5.23915      0.41316     11.02392         0.020218      0.009703     -0.004183
      5.47949     11.56281      4.12194         0.020682      0.001320     -0.019245
      3.44828      7.93649     11.01176        -0.020687     -0.005439      0.025490
     -1.82161     -1.98482      5.84158        -0.016459     -0.004498     -0.006932
     -3.79814     -5.61650     12.71033         0.003231      0.004931     -0.003862
     -3.62192      5.54557      5.83364         0.004187      0.000932     -0.000531
     -5.60467      1.89526     12.71933        -0.014211     -0.003961      0.000610
      5.60383     -2.03477      5.86159        -0.005722      0.003771     -0.005183
      3.53413     -5.63985     12.72817        -0.017137     -0.005454     -0.003527
      3.69834      5.55145      5.84959         0.007877      0.007483      0.001398
      1.71902      1.90693     12.73524         0.006683     -0.000190      0.002718
      5.36025      5.84922      1.03652        -0.005767      0.003925     -0.002084
      3.38096      2.18059      7.91384         0.003711      0.003215     -0.003661
      3.54849     13.34285      1.06310        -0.018794      0.001769     -0.001736
      1.57288      9.71634      7.88535         0.026322      0.002649     -0.004083
     12.68687      5.82856      1.03278         0.006172      0.000369     -0.001723
     10.70612      2.19798      7.90698        -0.006429      0.005334     -0.002587
     10.86902     13.35891      1.02905        -0.009863     -0.004246      0.001442
      8.89120      9.69183      7.93335         0.011186     -0.003675      0.001635
      3.92912      1.38895      2.25576         0.008252      0.025445     -0.024209
      1.83006     -2.25553      9.27297        -0.004203     -0.009027      0.009489
      2.09090      8.88544      2.31313         0.002748      0.006717     -0.006962
      0.10356      5.27184      9.20200        -0.001195      0.005347     -0.008181
     11.21878      1.35966      2.31745         0.003957      0.011234     -0.008728
      9.26977     -2.28938      9.20695        -0.001183     -0.026981      0.009534
      9.42445      8.88236      2.31602        -0.001599      0.001581      0.000234
      7.44864      5.22050      9.18647        -0.000243     -0.003691      0.010695
     -0.35203      2.50341      4.56316        -0.000598      0.017156     -0.018733
     -2.33927     -1.14488     11.43785         0.004260     -0.005096      0.007176
     -2.23424     10.00150      4.56076         0.007404     -0.043126      0.022735
     -4.14351      6.36072     11.44487         0.000315      0.026475     -0.012656
      6.95870      2.49166      4.58332         0.004409      0.011862     -0.004049
      4.97631     -1.15222     11.45642        -0.002992      0.000858     -0.000721
      5.18606     10.00616      4.56608         0.000860     -0.024731      0.015912
      3.18143      6.36976     11.43694         0.000648      0.012653     -0.002736
      5.05000      2.38003      0.09003         0.000198     -0.001641      0.002573
      2.98255     -1.40694      7.07287        -0.000254     -0.001289     -0.003958
      3.22461      9.87412      0.11109        -0.013045      0.002145      0.006968
      1.23893      6.22346      6.98837         0.010645      0.004491     -0.007649
     12.36830      2.32137      0.12175         0.008825      0.002080     -0.010410
     10.40312     -1.33124      6.99608         0.002860      0.001109      0.001838
     10.57477      9.84806      0.12434        -0.019848      0.002334      0.016352
      8.57194      6.21162      6.98707        -0.034897     -0.000825      0.028431
     -1.48624      1.54581      6.77246         0.023156     -0.002907     -0.023625
     -3.47349     -2.12257     13.63858        -0.014790     -0.003441      0.012524
     -3.31165      9.03666      6.77685         0.005279      0.002905     -0.004214
     -5.27928      5.38421     13.63211        -0.004055      0.002309      0.006604
      5.81386      1.47432      6.76426         0.000907     -0.003287      0.000837
      3.84209     -2.13417     13.65418        -0.005616     -0.000944      0.009150
      4.02966      9.05908      6.76044        -0.008981      0.000943      0.011459
      2.02996      5.40582     13.63329        -0.021927      0.002112      0.024655
      4.83610     -1.09473      2.13329         0.004606     -0.003285      0.005490
      2.88547     -4.65886      8.95817         0.005324     -0.000230     -0.004403
      3.06054      6.45660      2.11036        -0.016255      0.013737      0.014315
      1.08593      2.84230      8.97837         0.004289      0.003744     -0.002873
     12.18467     -1.07729      2.12359         0.002767     -0.005308      0.001825
     10.19768     -4.73855      9.01549        -0.006915     -0.007990      0.010346
     10.39946      6.44685      2.11912         0.002583     -0.003760     -0.001941
      8.41559      2.78402      9.01865         0.016480     -0.010770     -0.008277
     -1.32133      4.94077      4.75228         0.003584      0.000561     -0.002236
     -3.30790      1.28340     11.64041        -0.014241      0.016268      0.011645
      0.50439     -2.55338      4.83226         0.002265      0.004411      0.005985
     -5.10160      8.80684     11.63106        -0.004151      0.013174     -0.006895
      5.98848      4.92514      4.77048        -0.011656      0.014418      0.012502
      4.01027      1.28859     11.63990        -0.000697     -0.002069     -0.002645
      4.27856     12.46113      4.75706        -0.021249      0.021516      0.021441
      2.22347      8.81091     11.63546         0.026976     -0.014433     -0.019300
      3.65789     -0.15429      4.27797        -0.000489      0.002200     -0.022049
      1.74983     -3.92431     11.22197        -0.000920      0.012972     -0.038190
      1.91715      7.27465      4.33522         0.001525      0.001379     -0.005615
     -0.05626      3.63249     11.21565         0.002328      0.007614     -0.007133
     11.03482     -0.26052      4.34247        -0.005585      0.010606     -0.031930
      9.04332     -3.89735     11.22708        -0.001028     -0.007252      0.013424
      9.24547      7.26797      4.33824        -0.000811     -0.003635      0.011357
      7.25045      3.62042     11.22167        -0.004086      0.004944      0.004513
     -0.17102      4.10920      2.53553        -0.001627      0.000681     -0.024896
     -2.15484      0.47754      9.41731         0.003601      0.002233     -0.020790
     -1.95922     11.69514      2.54244         0.005943      0.004161     -0.009777
     -3.95168      7.96689      9.42304         0.005809     -0.001509      0.019055
      7.13409      4.10629      2.55022        -0.001129      0.006369     -0.018511
      5.15421      0.44965      9.42323        -0.003457     -0.003008      0.013021
      5.37490     11.61268      2.52695         0.001940      0.008745      0.004395
      3.35829      7.99129      9.41352        -0.000583      0.003953     -0.023731
      3.66888      3.90443      1.75396         0.002797     -0.003780     -0.008550
      1.66831      0.26799      8.65520        -0.000597      0.011639      0.001762
      1.84305     11.39890      1.77263        -0.004137      0.016643      0.005038
     -0.15237      7.79461      8.58852        -0.000719      0.002514     -0.004434
     11.00202      3.88009      1.76340         0.001923     -0.024124      0.003586
      9.05313      0.23454      8.65515         0.004383     -0.020445     -0.010561
      9.21042     11.40338      1.76160        -0.001497     -0.010373      0.004524
      7.20360      7.73857      8.65333        -0.001101      0.007900      0.004679
     -0.12555     -0.01438      5.14217        -0.001980      0.018856     -0.003176
     -2.11437     -3.66277     11.97582         0.004300      0.008434     -0.014027
     -1.92241      7.49601      5.12914         0.001270      0.025444     -0.002134
     -3.90503      3.84060     11.99536        -0.008097     -0.010622      0.005452
      7.21271     -0.03093      5.12223         0.001630     -0.003237      0.001578
      5.20478     -3.67259     11.99649         0.000722      0.001937     -0.003529
      5.39555      7.49129      5.12972         0.003710     -0.005221     -0.002340
      3.40436      3.84984     11.99452        -0.001273      0.005684      0.005313
      1.31422      4.53823      4.72645         0.011522      0.006405      0.006755
     -0.67013      0.89153     11.61154        -0.008680     -0.004633     -0.003399
     -0.49687     11.95609      4.61650         0.014167     -0.000929      0.002600
     -2.46496      8.37968     11.62063        -0.004138      0.001091      0.002261
      8.62900      4.52572      4.73493         0.014996      0.004901      0.004601
      6.64800      0.88051     11.61010        -0.021937     -0.012390     -0.011948
      6.88906     12.01462      4.71500        -0.009532     -0.010157     -0.003127
      4.85802      8.39659     11.60033         0.010426      0.002595     -0.000916
      2.21428     -0.62444      2.10116        -0.032915     -0.022198     -0.024258
      0.24033     -4.33050      9.03342         0.003980      0.011878      0.004747
      0.42100      6.84915      2.14844        -0.017492     -0.014107     -0.006076
     -1.55372      3.22371      9.02867         0.025282      0.014009      0.015850
      9.54726     -0.67340      2.15280         0.011369      0.006063      0.009421
      7.56744     -4.30225      9.02376        -0.023941     -0.016969     -0.006987
      7.75729      6.84492      2.15136         0.015561      0.012623      0.008452
      5.78050      3.18881      9.01838         0.001850      0.001301     -0.002871
      1.17447      1.77134      6.56935         0.003574      0.004825      0.002476
     -0.81807     -1.88280     13.44280        -0.008507     -0.002334     -0.012056
     -0.65793      9.36274      6.53655        -0.009428      0.002486     -0.015825
     -2.62619      5.62971     13.45859        -0.000399     -0.000028      0.011655
      8.47698      1.75491      6.59488         0.024441      0.005731      0.022843
      6.50084     -1.89535     13.45658        -0.001717     -0.001836     -0.007734
      6.69112      9.27179      6.58927        -0.028647     -0.002735     -0.028065
      4.68823      5.63001     13.45264        -0.006360     -0.000053     -0.002877
      2.38428      2.12563      0.28343         0.015352      0.007509      0.008411
      0.34075     -1.52918      7.23769         0.017711      0.004506      0.028042
      0.56637      9.61536      0.30891        -0.008497      0.000565      0.002860
     -1.41517      5.96219      7.18375        -0.005917      0.001274     -0.013105
      9.70772      2.10403      0.30582        -0.009352     -0.002146     -0.018021
      7.76576     -1.54459      7.20133         0.010972     -0.004394      0.006227
      7.90974      9.62667      0.30290        -0.010514     -0.003287     -0.006920
      5.91389      5.96191      7.19226         0.004036     -0.000883      0.012510
      3.91505     -1.43763      5.52238        -0.004008     -0.000832      0.003709
 -----------------------------------------------------------------------------------
    total drift:                                0.040103     -0.052974     -0.027682


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78242254 eV

  energy  without entropy=    -2095.78242254  energy(sigma->0) =    -2095.78242254

 d Force =-0.1667428E-03[-0.139E-02, 0.105E-02]  d Energy =-0.1709246E-03 0.418E-05
 d Force =-0.2607802E+00[-0.267E+00,-0.255E+00]  d Ewald  =-0.2607788E+00-0.146E-05


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


    POTLOK:  cpu time      2.8799: real time      2.8917


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.435E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3021
 eigenvalue spectrum of G is  0.3021


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


    WAVPRE:  cpu time      0.0233: real time      0.0538
    FEWALD:  cpu time      0.0114: real time      0.0115

 real space projection operators:
  total allocation   :      20743.62 KBytes
  max/ min on nodes  :       1240.78        469.38

    ORTHCH:  cpu time      0.5583: real time      0.5610
    POTLOK:  cpu time      2.8795: real time      2.8927
    EDDIAG:  cpu time    263.9825: real time    265.2402
    CHARGE:  cpu time      0.1679: real time      0.1687
 writing wavefunctions
     LOOP+:  cpu time   6836.6164: real time   6910.6796


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




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


    POTLOK:  cpu time      0.1777: real time      0.1790
    SETDIJ:  cpu time      2.7017: real time      2.7152
    TRIAL :  cpu time    267.6585: real time    268.9619
    CORREC:  cpu time    267.2285: real time    268.5319
    CHARGE:  cpu time      0.1640: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time    537.9425: real time    540.5651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7772163E-02  (-0.6850705E-02)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0060479 magnetization       3.3697309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.55471328
  -exchange      EXHF   =      4801.88324199
  -V(xc)+E(xc)   XCENC  =      1967.17999702
  PAW double counting   =    318935.31240320  -318057.78198612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.13756781
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.77464943 eV

  energy without entropy =    -2095.77464943  energy(sigma->0) =    -2095.77464943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1845: real time      0.1855
    SETDIJ:  cpu time      2.6896: real time      2.7011
    TRIAL :  cpu time    267.5176: real time    268.8057
    CORREC:  cpu time    266.4634: real time    267.7739
    CHARGE:  cpu time      0.1628: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time    537.0192: real time    539.6421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6850861E-02  (-0.1159389E-02)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062376 magnetization       3.3696301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.41585877
  -exchange      EXHF   =      4801.87619835
  -V(xc)+E(xc)   XCENC  =      1967.17686313
  PAW double counting   =    318930.15521491  -318052.62787964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.27001384
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78150030 eV

  energy without entropy =    -2095.78150030  energy(sigma->0) =    -2095.78150030
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.6263: real time      4.6492
    SETDIJ:  cpu time      2.9510: real time      2.9657
    TRIAL :  cpu time    354.3115: real time    364.9422
    CORREC:  cpu time    337.0013: real time    342.5188
    CHARGE:  cpu time      1.1422: real time      1.1481
    --------------------------------------------
      LOOP:  cpu time    700.0451: real time    716.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159378E-02  (-0.2239093E-03)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062420 magnetization       3.3696595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.51961791
  -exchange      EXHF   =      4801.88414890
  -V(xc)+E(xc)   XCENC  =      1967.18063532
  PAW double counting   =    318932.55213643  -318055.02199251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.18194547
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78265967 eV

  energy without entropy =    -2095.78265967  energy(sigma->0) =    -2095.78265967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2862: real time      0.2876
    SETDIJ:  cpu time      2.6930: real time      2.7040
    TRIAL :  cpu time    261.7927: real time    262.9688
    CORREC:  cpu time    262.3840: real time    263.5764
    CHARGE:  cpu time      0.1606: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time    527.3649: real time    529.7481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2238959E-03  (-0.4867114E-04)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0061991 magnetization       3.3696676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.49543342
  -exchange      EXHF   =      4801.88139507
  -V(xc)+E(xc)   XCENC  =      1967.17942631
  PAW double counting   =    318933.45311824  -318055.92453063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20083471
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78288357 eV

  energy without entropy =    -2095.78288357  energy(sigma->0) =    -2095.78288357
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1851: real time      0.1862
    SETDIJ:  cpu time      2.6936: real time      2.7048
    TRIAL :  cpu time    261.9807: real time    263.1586
    CORREC:  cpu time    261.7890: real time    263.0470
    CHARGE:  cpu time      0.1618: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time    526.8114: real time    529.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4867833E-04  (-0.1442551E-04)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062017 magnetization       3.3696539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.49279844
  -exchange      EXHF   =      4801.88109875
  -V(xc)+E(xc)   XCENC  =      1967.17925389
  PAW double counting   =    318933.22149607  -318055.69299607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20296201
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78293225 eV

  energy without entropy =    -2095.78293225  energy(sigma->0) =    -2095.78293225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1859: real time      0.1867
    SETDIJ:  cpu time      2.6964: real time      2.7076
    TRIAL :  cpu time    270.1799: real time    271.4083
    CORREC:  cpu time    263.7564: real time    264.9220
    CHARGE:  cpu time      0.1608: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time    536.9916: real time    539.3996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1442603E-04  (-0.4582498E-05)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062203 magnetization       3.3696485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.49584356
  -exchange      EXHF   =      4801.88145810
  -V(xc)+E(xc)   XCENC  =      1967.17938551
  PAW double counting   =    318933.20074226  -318055.67187391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20079064
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78294667 eV

  energy without entropy =    -2095.78294667  energy(sigma->0) =    -2095.78294667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1842: real time      0.1853
    SETDIJ:  cpu time      2.7010: real time      2.7120
    TRIAL :  cpu time    263.4363: real time    264.6271
    CORREC:  cpu time    262.6972: real time    263.8916
    CHARGE:  cpu time      0.1600: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time    529.1797: real time    531.5888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4581372E-05  (-0.1881538E-05)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062261 magnetization       3.3696480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.49818328
  -exchange      EXHF   =      4801.88165600
  -V(xc)+E(xc)   XCENC  =      1967.17947040
  PAW double counting   =    318933.49685256  -318055.96801788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.19870463
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78295126 eV

  energy without entropy =    -2095.78295126  energy(sigma->0) =    -2095.78295126
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1846: real time      0.1855
    SETDIJ:  cpu time      2.6955: real time      2.7064
    TRIAL :  cpu time    290.9713: real time    293.6692
    CORREC:  cpu time    270.2728: real time    271.5724
    CHARGE:  cpu time      0.1623: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time    564.2878: real time    568.3038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881665E-05  (-0.8342399E-06)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062201 magnetization       3.3696476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.49858564
  -exchange      EXHF   =      4801.88166644
  -V(xc)+E(xc)   XCENC  =      1967.17947372
  PAW double counting   =    318933.76029636  -318056.23153581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.19824378
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78295314 eV

  energy without entropy =    -2095.78295314  energy(sigma->0) =    -2095.78295314
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1848: real time      0.1857
    SETDIJ:  cpu time      2.6947: real time      2.7062
    TRIAL :  cpu time    323.0451: real time    325.7521
    CORREC:  cpu time    348.3710: real time    360.0309
    EDDIAG:  cpu time    357.6131: real time    377.9036
    CHARGE:  cpu time      1.2141: real time      1.3106
    --------------------------------------------
      LOOP:  cpu time   1033.1240: real time   1067.8913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8341922E-06  (-0.3635591E-06)
 number of electron    1124.0000010 magnetization       4.0000004
 augmentation part      142.0062164 magnetization       3.3696470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.45374353
  -Hartree energ DENC   =    -27090.49802358
  -exchange      EXHF   =      4801.88158380
  -V(xc)+E(xc)   XCENC  =      1967.17944892
  PAW double counting   =    318933.83376300  -318056.30495423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.19878304
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78295397 eV

  energy without entropy =    -2095.78295397  energy(sigma->0) =    -2095.78295397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9544


 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  -5.2357       2  -5.0754       3  -5.3674       4  -5.0957       5  -5.1297
       6  -5.1124       7  -5.2159       8  -5.1520       9  -5.1599      10  -5.1620
      11  -5.3180      12  -5.0891      13  -5.1511      14  -5.2533      15  -5.1179
      16  -5.1266      17 -70.6330      18 -70.7495      19 -70.6944      20 -70.7626
      21 -70.7031      22 -70.7102      23 -70.6923      24 -70.7324      25 -70.6877
      26 -71.1376      27 -70.7632      28 -70.6982      29 -70.7284      30 -70.7507
      31 -70.8105      32 -81.9542      33 -82.0393      34 -82.0799      35 -82.1345
      36 -81.9647      37 -81.9571      38 -82.0193      39 -82.0068      40 -82.3310
      41 -81.9608      42 -82.0271      43 -81.9496      44 -82.1598      45 -81.9404
      46 -81.9800      47 -81.9319      48 -81.9556      49 -82.2510      50 -81.9836
      51 -81.9918      52 -81.9471      53 -81.9776      54 -81.9631      55 -81.9443
      56 -82.0238      57 -81.9399      58 -82.3398      59 -82.0113      60 -82.0348
      61 -81.9263      62 -82.0435      63 -81.9388      64 -81.9605      65 -81.6649
      66 -81.6539      67 -81.6153      68 -81.6223      69 -81.6474      70 -81.6169
      71 -81.5846      72 -81.6456      73 -81.5632      74 -83.0302      75 -81.6121
      76 -81.6280      77 -81.5921      78 -81.7055      79 -81.5978      80 -63.5821
      81 -63.3887      82 -63.4152      83 -63.3878      84 -64.0405      85 -63.3785
      86 -63.4229      87 -63.3526      88 -63.3861      89 -63.4305      90 -63.4537
      91 -63.5150      92 -63.4158      93 -63.3691      94 -63.5685      95 -63.4494
      96 -64.4114      97 -64.3747      98 -64.2665      99 -64.2230     100 -64.2206
     101 -64.2607     102 -64.2314     103 -64.2021     104 -64.2688     105 -64.1868
     106 -65.1525     107 -64.2378     108 -64.2571     109 -64.2025     110 -64.3394
     111 -64.2020     112 -63.3022     113 -64.1019     114 -63.3056     115 -63.3227
     116 -63.3030     117 -63.3551     118 -63.3066     119 -63.2952     120 -63.3283
     121 -63.2971     122 -63.5176     123 -63.4700     124 -63.3856     125 -63.2649
     126 -63.4163     127 -63.2922     128 -64.3801     129 -64.2214     130 -64.1301
     131 -64.1397     132 -64.1329     133 -64.1518     134 -64.1203     135 -64.0840
     136 -64.1512     137 -64.0718     138 -65.0633     139 -64.1110     140 -64.1306
     141 -64.0758     142 -64.2828     143 -64.0871     144 -63.9487     145 -63.0761
     146 -63.1529     147 -63.0546     148 -63.1126     149 -63.0763     150 -63.0952
     151 -63.0488     152 -63.1094     153 -63.0334     154 -64.3837     155 -63.0889
     156 -63.0777     157 -63.0765     158 -63.1505     159 -63.0904     160 -64.1346
     161 -64.3162     162 -64.1983     163 -64.1914     164 -64.1015     165 -64.1286
     166 -64.1521     167 -64.1302     168 -64.3217     169 -64.1018     170 -64.3191
     171 -64.1310     172 -64.2669     173 -64.1001     174 -64.1568     175 -64.0763
     176 -63.1129     177 -63.0221     178 -67.0970     179 -63.0748     180 -63.0746
     181 -63.0423     182 -63.1710     183 -63.0569     184 -63.4385     185 -63.1378
     186 -63.1193     187 -63.0457     188 -63.0751     189 -63.1366     190 -63.0581
     191 -63.0710     192 -64.2585     193 -64.1873     194 -64.4776     195 -64.2704
     196 -64.2271     197 -64.1686     198 -64.2904     199 -64.2065     200 -64.2107
     201 -64.5166     202 -64.2097     203 -64.2125     204 -64.1868     205 -64.3124
     206 -64.1824     207 -64.1899     208 -42.9779



 E-fermi :  -1.4506     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4505836862

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1254      1.00000
      2     -23.7592      1.00000
      3     -23.7163      1.00000
      4     -23.6948      1.00000
      5     -23.6192      1.00000
      6     -23.6065      1.00000
      7     -23.5613      1.00000
      8     -23.5330      1.00000
      9     -23.4788      1.00000
     10     -23.3401      1.00000
     11     -23.3264      1.00000
     12     -23.2820      1.00000
     13     -23.2349      1.00000
     14     -23.2100      1.00000
     15     -23.2047      1.00000
     16     -23.1916      1.00000
     17     -23.1577      1.00000
     18     -23.0892      1.00000
     19     -23.0310      1.00000
     20     -22.9910      1.00000
     21     -22.9782      1.00000
     22     -22.9575      1.00000
     23     -22.9405      1.00000
     24     -22.9300      1.00000
     25     -22.9142      1.00000
     26     -22.9062      1.00000
     27     -22.8779      1.00000
     28     -22.8593      1.00000
     29     -22.7829      1.00000
     30     -22.6039      1.00000
     31     -22.5788      1.00000
     32     -22.5448      1.00000
     33     -22.4764      1.00000
     34     -22.4662      1.00000
     35     -22.3841      1.00000
     36     -22.3597      1.00000
     37     -22.3248      1.00000
     38     -22.2981      1.00000
     39     -22.2846      1.00000
     40     -22.2718      1.00000
     41     -22.2659      1.00000
     42     -22.2605      1.00000
     43     -22.2351      1.00000
     44     -22.2220      1.00000
     45     -22.1889      1.00000
     46     -22.1180      1.00000
     47     -21.9573      1.00000
     48     -21.9032      1.00000
     49     -21.8794      1.00000
     50     -21.8590      1.00000
     51     -21.8505      1.00000
     52     -21.8441      1.00000
     53     -21.8404      1.00000
     54     -21.8002      1.00000
     55     -21.7944      1.00000
     56     -21.7784      1.00000
     57     -21.7704      1.00000
     58     -21.7638      1.00000
     59     -21.7604      1.00000
     60     -21.7558      1.00000
     61     -21.7494      1.00000
     62     -21.7486      1.00000
     63     -21.7378      1.00000
     64     -21.7337      1.00000
     65     -21.7279      1.00000
     66     -21.7187      1.00000
     67     -21.7126      1.00000
     68     -21.6594      1.00000
     69     -21.6434      1.00000
     70     -21.6086      1.00000
     71     -21.4962      1.00000
     72     -21.4817      1.00000
     73     -21.4535      1.00000
     74     -21.4116      1.00000
     75     -21.4047      1.00000
     76     -21.3769      1.00000
     77     -21.3631      1.00000
     78     -21.3453      1.00000
     79     -21.3231      1.00000
     80     -21.3162      1.00000
     81     -21.3011      1.00000
     82     -21.2926      1.00000
     83     -21.2754      1.00000
     84     -21.2614      1.00000
     85     -21.2015      1.00000
     86     -21.1672      1.00000
     87     -21.1046      1.00000
     88     -21.0854      1.00000
     89     -21.0797      1.00000
     90     -21.0718      1.00000
     91     -21.0584      1.00000
     92     -21.0469      1.00000
     93     -21.0335      1.00000
     94     -21.0031      1.00000
     95     -20.9946      1.00000
     96     -20.9844      1.00000
     97     -20.9803      1.00000
     98     -20.9613      1.00000
     99     -20.9600      1.00000
    100     -20.9416      1.00000
    101     -20.9336      1.00000
    102     -20.9265      1.00000
    103     -20.9155      1.00000
    104     -20.9049      1.00000
    105     -20.9024      1.00000
    106     -20.8943      1.00000
    107     -20.8845      1.00000
    108     -20.8716      1.00000
    109     -20.8694      1.00000
    110     -20.8657      1.00000
    111     -20.8590      1.00000
    112     -20.8549      1.00000
    113     -20.8222      1.00000
    114     -20.8143      1.00000
    115     -20.7333      1.00000
    116     -20.7170      1.00000
    117     -20.7090      1.00000
    118     -20.6893      1.00000
    119     -20.6638      1.00000
    120     -20.6558      1.00000
    121     -20.6341      1.00000
    122     -20.5455      1.00000
    123     -20.5449      1.00000
    124     -20.5295      1.00000
    125     -20.5070      1.00000
    126     -20.4954      1.00000
    127     -20.4774      1.00000
    128     -20.4560      1.00000
    129     -13.6633      1.00000
    130     -13.6119      1.00000
    131     -13.6018      1.00000
    132     -13.5962      1.00000
    133     -13.5690      1.00000
    134     -13.5355      1.00000
    135     -13.5286      1.00000
    136     -13.5201      1.00000
    137     -13.5100      1.00000
    138     -13.5034      1.00000
    139     -13.4836      1.00000
    140     -13.4767      1.00000
    141     -13.4572      1.00000
    142     -13.4504      1.00000
    143     -13.4417      1.00000
    144     -13.4382      1.00000
    145     -13.4366      1.00000
    146     -13.4347      1.00000
    147     -13.4169      1.00000
    148     -13.4158      1.00000
    149     -13.4135      1.00000
    150     -13.4089      1.00000
    151     -13.4050      1.00000
    152     -13.4044      1.00000
    153     -13.4010      1.00000
    154     -13.3994      1.00000
    155     -13.3919      1.00000
    156     -13.3809      1.00000
    157     -13.3765      1.00000
    158     -13.3762      1.00000
    159     -13.3750      1.00000
    160     -13.3734      1.00000
    161     -13.3670      1.00000
    162     -13.3657      1.00000
    163     -13.3646      1.00000
    164     -13.3548      1.00000
    165     -13.3542      1.00000
    166     -13.3510      1.00000
    167     -13.3506      1.00000
    168     -13.3428      1.00000
    169     -13.3348      1.00000
    170     -13.3341      1.00000
    171     -13.3303      1.00000
    172     -13.3227      1.00000
    173     -13.3151      1.00000
    174     -13.3014      1.00000
    175     -13.2936      1.00000
    176     -13.2828      1.00000
    177     -11.7441      1.00000
    178     -11.4733      1.00000
    179     -11.4021      1.00000
    180     -11.2890      1.00000
    181     -11.1174      1.00000
    182     -11.0491      1.00000
    183     -10.8975      1.00000
    184     -10.8795      1.00000
    185     -10.7925      1.00000
    186     -10.7484      1.00000
    187     -10.7316      1.00000
    188     -10.6730      1.00000
    189     -10.6158      1.00000
    190     -10.5958      1.00000
    191     -10.5658      1.00000
    192     -10.4710      1.00000
    193     -10.3145      1.00000
    194     -10.1887      1.00000
    195     -10.1476      1.00000
    196     -10.1036      1.00000
    197     -10.0808      1.00000
    198     -10.0107      1.00000
    199     -10.0047      1.00000
    200      -9.9520      1.00000
    201      -9.8764      1.00000
    202      -9.8351      1.00000
    203      -9.8206      1.00000
    204      -9.7591      1.00000
    205      -9.7027      1.00000
    206      -9.6077      1.00000
    207      -9.5252      1.00000
    208      -9.3735      1.00000
    209      -9.2586      1.00000
    210      -9.2321      1.00000
    211      -9.0577      1.00000
    212      -8.9743      1.00000
    213      -8.9090      1.00000
    214      -8.8620      1.00000
    215      -8.8330      1.00000
    216      -8.8146      1.00000
    217      -8.8019      1.00000
    218      -8.7765      1.00000
    219      -8.7551      1.00000
    220      -8.7532      1.00000
    221      -8.6360      1.00000
    222      -8.5553      1.00000
    223      -8.4754      1.00000
    224      -8.4049      1.00000
    225      -8.3563      1.00000
    226      -8.2344      1.00000
    227      -8.1808      1.00000
    228      -8.1627      1.00000
    229      -8.0536      1.00000
    230      -8.0240      1.00000
    231      -8.0007      1.00000
    232      -7.9704      1.00000
    233      -7.9591      1.00000
    234      -7.9208      1.00000
    235      -7.8949      1.00000
    236      -7.8894      1.00000
    237      -7.8853      1.00000
    238      -7.8430      1.00000
    239      -7.8311      1.00000
    240      -7.8149      1.00000
    241      -7.8099      1.00000
    242      -7.7853      1.00000
    243      -7.7646      1.00000
    244      -7.7352      1.00000
    245      -7.7127      1.00000
    246      -7.7022      1.00000
    247      -7.6598      1.00000
    248      -7.6520      1.00000
    249      -7.6298      1.00000
    250      -7.5735      1.00000
    251      -7.5175      1.00000
    252      -7.5069      1.00000
    253      -7.4975      1.00000
    254      -7.4713      1.00000
    255      -7.4404      1.00000
    256      -7.4330      1.00000
    257      -7.3889      1.00000
    258      -7.3464      1.00000
    259      -7.3203      1.00000
    260      -7.2902      1.00000
    261      -7.2594      1.00000
    262      -7.0690      1.00000
    263      -6.8960      1.00000
    264      -6.8497      1.00000
    265      -6.8311      1.00000
    266      -6.7755      1.00000
    267      -6.7536      1.00000
    268      -6.7376      1.00000
    269      -6.7088      1.00000
    270      -6.6959      1.00000
    271      -6.6936      1.00000
    272      -6.6749      1.00000
    273      -6.6708      1.00000
    274      -6.6463      1.00000
    275      -6.6234      1.00000
    276      -6.5955      1.00000
    277      -6.5875      1.00000
    278      -6.5659      1.00000
    279      -6.5336      1.00000
    280      -6.5231      1.00000
    281      -6.5108      1.00000
    282      -6.4696      1.00000
    283      -6.4345      1.00000
    284      -6.4266      1.00000
    285      -6.3733      1.00000
    286      -6.3669      1.00000
    287      -6.3621      1.00000
    288      -6.3406      1.00000
    289      -6.3313      1.00000
    290      -6.3109      1.00000
    291      -6.2743      1.00000
    292      -6.2513      1.00000
    293      -6.2334      1.00000
    294      -6.2285      1.00000
    295      -6.2041      1.00000
    296      -6.1948      1.00000
    297      -6.1844      1.00000
    298      -6.1725      1.00000
    299      -6.1394      1.00000
    300      -6.1098      1.00000
    301      -6.1062      1.00000
    302      -6.0829      1.00000
    303      -6.0633      1.00000
    304      -6.0303      1.00000
    305      -6.0195      1.00000
    306      -6.0105      1.00000
    307      -6.0061      1.00000
    308      -5.9838      1.00000
    309      -5.9541      1.00000
    310      -5.9204      1.00000
    311      -5.8579      1.00000
    312      -5.8352      1.00000
    313      -5.7916      1.00000
    314      -5.7459      1.00000
    315      -5.7321      1.00000
    316      -5.7096      1.00000
    317      -5.6648      1.00000
    318      -5.6325      1.00000
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    565       0.5124      0.00000
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    569       7.1535      0.00000
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    675      10.6079      0.00000
    676      10.6305      0.00000
 Fermi energy:        -1.4505836862

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7462      1.00000
      2     -23.8449      1.00000
      3     -23.7368      1.00000
      4     -23.7059      1.00000
      5     -23.6880      1.00000
      6     -23.6183      1.00000
      7     -23.5550      1.00000
      8     -23.5325      1.00000
      9     -23.4862      1.00000
     10     -23.4767      1.00000
     11     -23.3243      1.00000
     12     -23.3095      1.00000
     13     -23.2746      1.00000
     14     -23.2320      1.00000
     15     -23.2079      1.00000
     16     -23.2051      1.00000
     17     -23.1940      1.00000
     18     -23.1572      1.00000
     19     -23.0611      1.00000
     20     -23.0204      1.00000
     21     -22.9839      1.00000
     22     -22.9708      1.00000
     23     -22.9481      1.00000
     24     -22.9396      1.00000
     25     -22.9259      1.00000
     26     -22.9142      1.00000
     27     -22.9060      1.00000
     28     -22.8779      1.00000
     29     -22.8593      1.00000
     30     -22.7072      1.00000
     31     -22.6088      1.00000
     32     -22.5579      1.00000
     33     -22.5373      1.00000
     34     -22.4661      1.00000
     35     -22.4425      1.00000
     36     -22.3750      1.00000
     37     -22.3545      1.00000
     38     -22.3184      1.00000
     39     -22.2957      1.00000
     40     -22.2799      1.00000
     41     -22.2710      1.00000
     42     -22.2583      1.00000
     43     -22.2455      1.00000
     44     -22.2221      1.00000
     45     -22.1991      1.00000
     46     -22.1638      1.00000
     47     -22.1076      1.00000
     48     -21.9544      1.00000
     49     -21.9024      1.00000
     50     -21.8769      1.00000
     51     -21.8549      1.00000
     52     -21.8433      1.00000
     53     -21.8419      1.00000
     54     -21.8001      1.00000
     55     -21.7937      1.00000
     56     -21.7708      1.00000
     57     -21.7638      1.00000
     58     -21.7610      1.00000
     59     -21.7559      1.00000
     60     -21.7500      1.00000
     61     -21.7493      1.00000
     62     -21.7378      1.00000
     63     -21.7339      1.00000
     64     -21.7280      1.00000
     65     -21.7187      1.00000
     66     -21.7126      1.00000
     67     -21.6740      1.00000
     68     -21.5384      1.00000
     69     -21.5050      1.00000
     70     -21.4732      1.00000
     71     -21.4353      1.00000
     72     -21.4108      1.00000
     73     -21.4014      1.00000
     74     -21.3794      1.00000
     75     -21.3589      1.00000
     76     -21.3436      1.00000
     77     -21.3368      1.00000
     78     -21.3168      1.00000
     79     -21.3018      1.00000
     80     -21.2943      1.00000
     81     -21.2765      1.00000
     82     -21.2692      1.00000
     83     -21.2593      1.00000
     84     -21.2372      1.00000
     85     -21.1710      1.00000
     86     -21.1448      1.00000
     87     -21.0899      1.00000
     88     -21.0795      1.00000
     89     -21.0715      1.00000
     90     -21.0680      1.00000
     91     -21.0576      1.00000
     92     -21.0334      1.00000
     93     -21.0027      1.00000
     94     -20.9940      1.00000
     95     -20.9838      1.00000
     96     -20.9804      1.00000
     97     -20.9614      1.00000
     98     -20.9581      1.00000
     99     -20.9568      1.00000
    100     -20.9367      1.00000
    101     -20.9287      1.00000
    102     -20.9195      1.00000
    103     -20.9145      1.00000
    104     -20.9047      1.00000
    105     -20.8992      1.00000
    106     -20.8933      1.00000
    107     -20.8845      1.00000
    108     -20.8715      1.00000
    109     -20.8694      1.00000
    110     -20.8651      1.00000
    111     -20.8587      1.00000
    112     -20.8546      1.00000
    113     -20.8222      1.00000
    114     -20.8143      1.00000
    115     -20.7329      1.00000
    116     -20.7169      1.00000
    117     -20.7089      1.00000
    118     -20.6892      1.00000
    119     -20.6637      1.00000
    120     -20.6558      1.00000
    121     -20.6341      1.00000
    122     -20.5455      1.00000
    123     -20.5448      1.00000
    124     -20.5294      1.00000
    125     -20.5070      1.00000
    126     -20.4954      1.00000
    127     -20.4774      1.00000
    128     -20.4560      1.00000
    129     -13.6631      1.00000
    130     -13.6116      1.00000
    131     -13.6018      1.00000
    132     -13.5952      1.00000
    133     -13.5689      1.00000
    134     -13.5352      1.00000
    135     -13.5287      1.00000
    136     -13.5202      1.00000
    137     -13.5092      1.00000
    138     -13.5030      1.00000
    139     -13.4834      1.00000
    140     -13.4767      1.00000
    141     -13.4572      1.00000
    142     -13.4492      1.00000
    143     -13.4417      1.00000
    144     -13.4382      1.00000
    145     -13.4365      1.00000
    146     -13.4347      1.00000
    147     -13.4169      1.00000
    148     -13.4158      1.00000
    149     -13.4135      1.00000
    150     -13.4089      1.00000
    151     -13.4050      1.00000
    152     -13.4044      1.00000
    153     -13.4010      1.00000
    154     -13.3994      1.00000
    155     -13.3919      1.00000
    156     -13.3809      1.00000
    157     -13.3765      1.00000
    158     -13.3762      1.00000
    159     -13.3750      1.00000
    160     -13.3734      1.00000
    161     -13.3670      1.00000
    162     -13.3657      1.00000
    163     -13.3646      1.00000
    164     -13.3548      1.00000
    165     -13.3542      1.00000
    166     -13.3510      1.00000
    167     -13.3506      1.00000
    168     -13.3428      1.00000
    169     -13.3347      1.00000
    170     -13.3341      1.00000
    171     -13.3303      1.00000
    172     -13.3227      1.00000
    173     -13.3151      1.00000
    174     -13.3014      1.00000
    175     -13.2936      1.00000
    176     -13.2828      1.00000
    177     -11.7518      1.00000
    178     -11.4506      1.00000
    179     -11.3758      1.00000
    180     -11.2796      1.00000
    181     -11.0653      1.00000
    182     -11.0294      1.00000
    183     -10.8789      1.00000
    184     -10.8371      1.00000
    185     -10.7473      1.00000
    186     -10.7431      1.00000
    187     -10.6838      1.00000
    188     -10.6445      1.00000
    189     -10.6032      1.00000
    190     -10.5825      1.00000
    191     -10.5411      1.00000
    192     -10.4488      1.00000
    193     -10.2266      1.00000
    194     -10.1438      1.00000
    195     -10.1030      1.00000
    196     -10.0416      1.00000
    197     -10.0091      1.00000
    198      -9.9855      1.00000
    199      -9.9490      1.00000
    200      -9.8708      1.00000
    201      -9.8448      1.00000
    202      -9.7952      1.00000
    203      -9.7574      1.00000
    204      -9.7004      1.00000
    205      -9.3675      1.00000
    206      -9.1555      1.00000
    207      -8.9963      1.00000
    208      -8.9630      1.00000
    209      -8.9000      1.00000
    210      -8.8692      1.00000
    211      -8.8338      1.00000
    212      -8.8228      1.00000
    213      -8.8060      1.00000
    214      -8.7753      1.00000
    215      -8.7626      1.00000
    216      -8.6662      1.00000
    217      -8.5846      1.00000
    218      -8.5620      1.00000
    219      -8.4119      1.00000
    220      -8.3960      1.00000
    221      -8.3255      1.00000
    222      -8.2705      1.00000
    223      -8.2198      1.00000
    224      -8.1721      1.00000
    225      -8.0973      1.00000
    226      -8.0212      1.00000
    227      -7.9878      1.00000
    228      -7.9574      1.00000
    229      -7.9381      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
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.821  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.576   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.821  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.576   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.096
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   0.467   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.467   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   0.466   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.663   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   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        0.667   1.032   0.000   1.700
   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   1.701
   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   1.031   0.000   1.698
   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   1.691
   58        0.666   1.025   0.000   1.691
   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   1.025   0.000   1.691
   64        0.669   1.035   0.000   1.704
   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   1.689
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   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   1.028   0.000   1.697
   79        0.667   1.026   0.000   1.692
   80        1.559   3.703   0.000   5.262
   81        1.557   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.256
   86        1.557   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   5.254
   94        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   0.000   5.284
  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        1.559   3.733   0.000   5.291
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   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   3.697   0.000   5.255
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.745   0.000   5.301
  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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.665   0.000   5.230
  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   3.687   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   3.724   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   5.286
  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   3.695   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.598   3.352   0.000   4.950
  179        1.559   3.693   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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  185        1.560   3.696   0.000   5.255
  186        1.559   3.693   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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.292
  193        1.559   3.732   0.000   5.292
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.294
  200        1.560   3.733   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.815 628.481   6.278 873.575



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0418: real time      0.0421
    FORHF :  cpu time    505.4248: real time    507.7515
    FORNL :  cpu time      0.8047: real time      0.8085
    STRESS:  cpu time      2.3928: real time      2.4038
    FORCOR:  cpu time      0.1945: real time      0.1953
    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  -14533.84775-13342.18388-14539.08378   296.95575  -255.40302   850.60941
  Hartree  8693.96596  9746.30303  8650.22862   183.44137  -186.60521   692.96682
  E(xc)   -3261.17722 -3257.15796 -3260.34706    -0.92295     0.09700     0.38792
  Local  -10005.74922-12231.49952 -9920.00461  -474.70355   442.82197 -1543.23447
  n-local  -530.51596  -580.53999  -543.95332    13.09970    -2.01834    -4.65670
  augment   652.16248   658.26863   651.90242    -4.12852     0.22965    -0.36326
  Kinetic 19624.79927 19640.18613 19609.43292   -11.34059    11.67701     2.74129
  Fock    -3085.21972 -3082.20103 -3084.67582    -0.10203    -1.03510     0.47728
  -------------------------------------------------------------------------------------
  Total     -48.36179   -51.60423   -39.28026     2.29918     9.76394    -1.07171
  in kB     -25.56601   -27.28010   -20.76515     1.21544     5.16162    -0.56655
  external pressure =      -24.54 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
 -----------------------------------------------------------------------------------------------
   0.525E+01 -.617E+01 0.237E+02   -.565E+01 0.645E+01 -.232E+02   0.295E+00 -.202E+00 -.330E+00
   0.205E+01 -.986E+01 0.252E+02   -.237E+01 0.956E+01 -.246E+02   0.238E+00 0.225E+00 -.414E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.942E+01 -.307E+02   -.479E+00 0.983E+00 -.440E+00
   0.532E+01 -.797E+01 0.288E+02   -.555E+01 0.762E+01 -.283E+02   0.167E+00 0.255E+00 -.351E+00
   0.366E+01 -.561E+01 0.275E+02   -.395E+01 0.538E+01 -.269E+02   0.219E+00 0.170E+00 -.389E+00
   0.690E+01 -.716E+01 0.238E+02   -.715E+01 0.686E+01 -.234E+02   0.185E+00 0.217E+00 -.344E+00
   -.141E+02 -.132E+02 0.355E+02   0.133E+02 0.127E+02 -.348E+02   0.596E+00 0.396E+00 -.487E+00
   0.255E+01 -.865E+00 0.182E+02   -.294E+01 0.671E+00 -.180E+02   0.286E+00 0.143E+00 -.190E+00
   -.555E+01 0.149E+02 -.289E+02   0.563E+01 -.143E+02 0.283E+02   -.585E-01 -.481E+00 0.465E+00
   -.683E+01 0.423E+01 -.203E+02   0.702E+01 -.398E+01 0.201E+02   -.138E+00 -.189E+00 0.201E+00
   -.548E+00 -.148E+02 -.381E+02   0.982E+00 0.141E+02 0.370E+02   -.319E+00 0.482E+00 0.788E+00
   -.429E+01 0.529E+01 -.255E+02   0.461E+01 -.503E+01 0.251E+02   -.239E+00 -.190E+00 0.338E+00
   -.315E+01 0.905E+01 -.264E+02   0.359E+01 -.862E+01 0.258E+02   -.321E+00 -.318E+00 0.442E+00
   -.554E+01 0.205E+01 -.324E+02   0.603E+01 -.206E+01 0.324E+02   -.363E+00 0.772E-02 0.173E-01
   -.357E+01 0.556E+01 -.276E+02   0.393E+01 -.534E+01 0.269E+02   -.265E+00 -.167E+00 0.495E+00
   -.462E+01 0.419E+01 -.277E+02   0.489E+01 -.391E+01 0.273E+02   -.202E+00 -.208E+00 0.324E+00
   -.138E+02 -.163E+01 -.462E+01   0.130E+02 0.142E+01 0.392E+01   0.918E+00 0.233E+00 0.725E+00
   -.107E+02 -.703E+01 -.692E+01   0.998E+01 0.633E+01 0.619E+01   0.793E+00 0.767E+00 0.755E+00
   -.119E+02 -.788E+01 -.531E+01   0.112E+02 0.713E+01 0.445E+01   0.748E+00 0.814E+00 0.890E+00
   -.120E+02 -.882E+01 -.406E+01   0.114E+02 0.821E+01 0.337E+01   0.560E+00 0.655E+00 0.713E+00
   -.116E+02 -.588E+01 -.719E+01   0.108E+02 0.527E+01 0.634E+01   0.793E+00 0.669E+00 0.891E+00
   -.127E+02 -.530E+01 -.546E+01   0.120E+02 0.468E+01 0.471E+01   0.827E+00 0.672E+00 0.784E+00
   -.112E+02 -.835E+01 -.610E+01   0.105E+02 0.771E+01 0.528E+01   0.772E+00 0.697E+00 0.850E+00
   0.121E+02 0.779E+01 0.584E+01   -.113E+02 -.718E+01 -.510E+01   -.793E+00 -.664E+00 -.769E+00
   0.128E+02 0.498E+01 0.529E+01   -.121E+02 -.440E+01 -.449E+01   -.777E+00 -.623E+00 -.824E+00
   0.162E+02 0.914E+01 0.651E+01   -.157E+02 -.734E+01 -.719E+01   -.532E+00 -.191E+01 0.724E+00
   0.119E+02 0.818E+01 0.608E+01   -.112E+02 -.761E+01 -.503E+01   -.742E+00 -.635E+00 -.110E+01
   0.110E+02 0.694E+01 0.414E+01   -.102E+02 -.621E+01 -.349E+01   -.877E+00 -.792E+00 -.672E+00
   0.101E+02 0.184E+01 0.214E+01   -.939E+01 -.123E+01 -.125E+01   -.728E+00 -.666E+00 -.922E+00
   0.123E+02 0.701E+01 0.735E+01   -.113E+02 -.624E+01 -.666E+01   -.969E+00 -.841E+00 -.709E+00
   0.130E+02 0.977E+01 0.238E+01   -.121E+02 -.928E+01 -.147E+01   -.968E+00 -.535E+00 -.950E+00
   -.188E+02 -.146E+02 -.173E+02   0.210E+02 0.148E+02 0.169E+02   -.211E+01 -.151E+00 0.407E+00
   -.167E+02 -.170E+02 -.216E+02   0.190E+02 0.177E+02 0.209E+02   -.224E+01 -.701E+00 0.717E+00
   -.219E+02 -.131E+02 -.127E+02   0.244E+02 0.129E+02 0.119E+02   -.242E+01 0.151E+00 0.817E+00
   -.179E+02 -.601E+01 -.187E+02   0.203E+02 0.610E+01 0.187E+02   -.237E+01 -.836E-01 0.185E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.110E+02 0.180E+02   -.198E+01 -.192E+00 0.636E+00
   -.193E+02 -.140E+02 -.169E+02   0.216E+02 0.144E+02 0.165E+02   -.217E+01 -.445E+00 0.347E+00
   -.195E+02 -.113E+02 -.166E+02   0.212E+02 0.116E+02 0.160E+02   -.167E+01 -.253E+00 0.551E+00
   -.186E+02 -.975E+01 -.201E+02   0.208E+02 0.998E+01 0.197E+02   -.215E+01 -.228E+00 0.383E+00
   0.256E+02 0.133E+02 0.211E+02   -.294E+02 -.124E+02 -.198E+02   0.368E+01 -.889E+00 -.137E+01
   0.198E+02 0.138E+02 0.188E+02   -.219E+02 -.141E+02 -.182E+02   0.206E+01 0.255E+00 -.649E+00
   0.196E+02 0.121E+02 0.184E+02   -.218E+02 -.128E+02 -.176E+02   0.215E+01 0.759E+00 -.805E+00
   0.197E+02 0.104E+02 0.179E+02   -.218E+02 -.108E+02 -.175E+02   0.201E+01 0.424E+00 -.400E+00
   0.216E+01 0.993E+01 0.190E+02   -.333E+01 -.102E+02 -.182E+02   0.116E+01 0.305E+00 -.755E+00
   0.183E+02 0.128E+02 0.177E+02   -.204E+02 -.132E+02 -.172E+02   0.209E+01 0.422E+00 -.512E+00
   0.178E+02 0.119E+02 0.170E+02   -.198E+02 -.122E+02 -.164E+02   0.201E+01 0.305E+00 -.598E+00
   0.176E+02 0.111E+02 0.178E+02   -.198E+02 -.113E+02 -.173E+02   0.215E+01 0.247E+00 -.478E+00
   -.665E+01 0.751E+01 -.212E+02   0.922E+01 -.734E+01 0.186E+02   -.254E+01 -.164E+00 0.255E+01
   0.238E+01 0.276E+01 -.369E+02   -.725E+00 -.300E+01 0.355E+02   -.164E+01 0.243E+00 0.137E+01
   -.826E+01 0.103E+02 -.231E+02   0.106E+02 -.103E+02 0.205E+02   -.229E+01 -.709E-01 0.266E+01
   -.863E+01 0.809E+01 -.288E+02   0.109E+02 -.821E+01 0.260E+02   -.223E+01 0.112E+00 0.281E+01
   -.771E+01 0.962E+01 -.257E+02   0.997E+01 -.944E+01 0.231E+02   -.222E+01 -.184E+00 0.253E+01
   -.121E+02 0.591E+01 -.285E+02   0.143E+02 -.580E+01 0.258E+02   -.212E+01 -.120E+00 0.270E+01
   -.865E+01 0.832E+01 -.249E+02   0.110E+02 -.825E+01 0.223E+02   -.234E+01 -.723E-01 0.262E+01
   -.852E+01 0.114E+02 -.251E+02   0.109E+02 -.113E+02 0.225E+02   -.232E+01 -.111E+00 0.250E+01
   0.119E+02 -.124E+02 0.277E+02   -.143E+02 0.126E+02 -.248E+02   0.247E+01 -.222E+00 -.283E+01
   0.828E+01 -.973E+01 0.236E+02   -.107E+02 0.967E+01 -.212E+02   0.232E+01 0.456E-01 -.242E+01
   0.737E+01 -.586E+01 0.281E+02   -.999E+01 0.429E+01 -.241E+02   0.258E+01 0.155E+01 -.396E+01
   0.776E+01 -.875E+01 0.267E+02   -.100E+02 0.856E+01 -.246E+02   0.221E+01 0.195E+00 -.208E+01
   0.227E+01 -.169E+02 0.247E+02   -.450E+01 0.168E+02 -.220E+02   0.220E+01 0.369E-01 -.258E+01
   0.725E+01 -.103E+02 0.225E+02   -.963E+01 0.101E+02 -.198E+02   0.234E+01 0.163E+00 -.260E+01
   0.483E+01 -.632E+01 0.243E+02   -.705E+01 0.597E+01 -.218E+02   0.218E+01 0.343E+00 -.246E+01
   0.737E+01 -.954E+01 0.252E+02   -.968E+01 0.929E+01 -.227E+02   0.227E+01 0.246E+00 -.246E+01
   0.218E+01 -.209E+02 0.606E+01   -.535E+01 0.198E+02 -.530E+01   0.311E+01 0.104E+01 -.771E+00
   0.177E+00 -.912E+01 -.132E+02   -.357E+01 0.719E+01 0.158E+02   0.335E+01 0.190E+01 -.256E+01
   0.317E+01 -.149E+02 -.113E+02   -.622E+01 0.130E+02 0.130E+02   0.299E+01 0.188E+01 -.172E+01
   0.102E+01 -.179E+02 -.132E+02   -.441E+01 0.158E+02 0.153E+02   0.335E+01 0.208E+01 -.203E+01
   -.694E+00 -.177E+02 -.115E+02   -.259E+01 0.158E+02 0.134E+02   0.324E+01 0.193E+01 -.185E+01
   0.168E+01 -.152E+02 -.135E+02   -.476E+01 0.133E+02 0.157E+02   0.301E+01 0.183E+01 -.213E+01
   -.269E+00 -.156E+02 -.109E+02   -.311E+01 0.136E+02 0.129E+02   0.333E+01 0.192E+01 -.191E+01
   0.141E+01 -.168E+02 -.134E+02   -.456E+01 0.149E+02 0.154E+02   0.310E+01 0.187E+01 -.191E+01
   0.109E+01 0.155E+02 0.118E+02   0.214E+01 -.136E+02 -.138E+02   -.317E+01 -.186E+01 0.194E+01
   -.166E+01 0.142E+02 0.120E+02   0.486E+01 -.122E+02 -.139E+02   -.316E+01 -.198E+01 0.189E+01
   0.161E+02 0.268E+02 0.179E+02   -.175E+02 -.263E+02 -.217E+02   0.135E+01 -.459E+00 0.373E+01
   -.175E+01 0.170E+02 0.114E+02   0.501E+01 -.152E+02 -.134E+02   -.321E+01 -.176E+01 0.198E+01
   -.341E+01 0.155E+02 0.124E+02   0.672E+01 -.134E+02 -.144E+02   -.326E+01 -.205E+01 0.198E+01
   -.137E+01 0.136E+02 0.953E+01   0.463E+01 -.117E+02 -.114E+02   -.321E+01 -.190E+01 0.184E+01
   -.507E+01 0.184E+02 0.176E+02   0.832E+01 -.164E+02 -.196E+02   -.320E+01 -.206E+01 0.191E+01
   -.246E+00 0.184E+02 0.120E+02   0.340E+01 -.164E+02 -.138E+02   -.309E+01 -.197E+01 0.177E+01
   0.633E+02 0.691E+02 -.139E+02   -.770E+02 -.836E+02 0.197E+02   0.111E+02 0.118E+02 -.474E+01
   0.639E+02 0.678E+02 -.212E+02   -.765E+02 -.806E+02 0.278E+02   0.102E+02 0.104E+02 -.535E+01
   0.642E+02 0.656E+02 -.196E+02   -.772E+02 -.783E+02 0.260E+02   0.105E+02 0.103E+02 -.520E+01
   0.654E+02 0.609E+02 -.190E+02   -.781E+02 -.736E+02 0.254E+02   0.103E+02 0.103E+02 -.522E+01
   -.173E+02 0.109E+03 -.361E+02   0.506E+01 -.124E+03 0.426E+02   0.997E+01 0.128E+02 -.523E+01
   0.634E+02 0.695E+02 -.193E+02   -.759E+02 -.827E+02 0.261E+02   0.101E+02 0.107E+02 -.553E+01
   0.645E+02 0.610E+02 -.247E+02   -.772E+02 -.734E+02 0.314E+02   0.103E+02 0.101E+02 -.544E+01
   0.640E+02 0.627E+02 -.204E+02   -.767E+02 -.754E+02 0.273E+02   0.103E+02 0.103E+02 -.562E+01
   -.658E+02 -.665E+02 0.175E+02   0.787E+02 0.794E+02 -.239E+02   -.105E+02 -.105E+02 0.520E+01
   -.645E+02 -.721E+02 0.160E+02   0.776E+02 0.844E+02 -.228E+02   -.106E+02 -.100E+02 0.554E+01
   -.662E+02 -.661E+02 0.213E+02   0.792E+02 0.790E+02 -.272E+02   -.106E+02 -.105E+02 0.476E+01
   -.616E+02 -.528E+02 0.152E+02   0.747E+02 0.650E+02 -.220E+02   -.106E+02 -.985E+01 0.552E+01
   -.624E+02 -.595E+02 0.217E+02   0.749E+02 0.718E+02 -.284E+02   -.101E+02 -.101E+02 0.543E+01
   -.639E+02 -.678E+02 0.238E+02   0.766E+02 0.808E+02 -.310E+02   -.102E+02 -.105E+02 0.582E+01
   -.619E+02 -.639E+02 0.227E+02   0.730E+02 0.766E+02 -.293E+02   -.894E+01 -.103E+02 0.530E+01
   -.668E+02 -.635E+02 0.187E+02   0.794E+02 0.764E+02 -.253E+02   -.102E+02 -.105E+02 0.537E+01
   -.378E+02 -.497E+02 -.778E+02   0.466E+02 0.589E+02 0.935E+02   -.710E+01 -.747E+01 -.127E+02
   -.191E+02 -.488E+02 -.102E+03   0.250E+02 0.565E+02 0.121E+03   -.474E+01 -.620E+01 -.149E+02
   -.282E+02 -.460E+02 -.817E+02   0.353E+02 0.540E+02 0.976E+02   -.580E+01 -.645E+01 -.129E+02
   -.293E+02 -.512E+02 -.905E+02   0.363E+02 0.594E+02 0.107E+03   -.567E+01 -.658E+01 -.134E+02
   -.300E+02 -.468E+02 -.884E+02   0.370E+02 0.548E+02 0.104E+03   -.572E+01 -.652E+01 -.130E+02
   -.325E+02 -.475E+02 -.893E+02   0.399E+02 0.551E+02 0.106E+03   -.603E+01 -.614E+01 -.131E+02
   -.323E+02 -.495E+02 -.862E+02   0.394E+02 0.575E+02 0.102E+03   -.569E+01 -.646E+01 -.131E+02
   -.325E+02 -.443E+02 -.863E+02   0.400E+02 0.520E+02 0.102E+03   -.610E+01 -.627E+01 -.128E+02
   0.344E+02 0.478E+02 0.887E+02   -.416E+02 -.558E+02 -.105E+03   0.581E+01 0.650E+01 0.133E+02
   0.306E+02 0.433E+02 0.844E+02   -.378E+02 -.511E+02 -.101E+03   0.587E+01 0.630E+01 0.130E+02
   0.404E+02 0.580E+02 0.952E+02   -.470E+02 -.712E+02 -.108E+03   0.540E+01 0.108E+02 0.106E+02
   0.321E+02 0.476E+02 0.873E+02   -.396E+02 -.553E+02 -.104E+03   0.612E+01 0.625E+01 0.132E+02
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 -----------------------------------------------------------------------------------------------
   0.437E+00 -.951E+00 0.545E+01   -.632E-12 -.281E-12 0.115E-11   0.336E+00 0.179E+00 -.474E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60985      2.75366      4.93022        -0.001078      0.004163     -0.002253
      1.61497     -1.00540     11.89634         0.001208      0.000913      0.000816
      2.01620     10.03794      4.98204         0.003108      0.000187     -0.000373
     -0.17220      6.50495     11.86832        -0.001111      0.000247      0.001401
     10.92019      2.64680      4.97576         0.000031     -0.001574      0.001576
      8.94957     -1.00299     11.84987        -0.000849      0.000043     -0.001698
      9.00505     10.07404      5.01895        -0.001707     -0.001846      0.000425
      7.11760      6.52891     11.79886        -0.001139     -0.000321      0.000146
     -0.10112      1.27847      1.86892         0.001279      0.001785      0.000223
     -2.08442     -2.46176      8.83693         0.000510      0.000929      0.002943
     -1.86247      8.61401      1.82831        -0.000973     -0.000636     -0.000652
     -3.85219      5.08288      8.78725         0.001122      0.001703      0.000879
      7.30400      1.25257      1.88939         0.001246      0.000090     -0.000682
      5.32978     -2.47715      8.89092        -0.001026     -0.001312     -0.000468
      5.47608      8.72828      1.87596         0.000343     -0.000566      0.001128
      3.47613      5.08400      8.79554        -0.000659      0.000382      0.000160
      1.87198     -5.24836     12.33926         0.001852      0.002166     -0.005977
      2.03278      5.94604      5.46501         0.001954      0.001920     -0.001634
      0.05408      2.30051     12.34100         0.001552      0.001232      0.004013
     11.16641     -1.59382      5.45671         0.000594     -0.003115      0.001158
      9.17961     -5.23378     12.34163        -0.001692     -0.002505     -0.000388
      9.35921      5.93363      5.45987         0.000607      0.000928      0.005964
      7.37739      2.28646     12.34005        -0.004778     -0.004314      0.002100
     -0.29425      5.43647      1.40913         0.001608      0.000493      0.002083
     -2.27815      1.81360      8.30087         0.001137      0.000576     -0.001301
     -2.11321     13.01682      1.36270        -0.005372      0.010690      0.000382
     -4.09502      9.30022      8.31353         0.005014     -0.003824     -0.001834
      7.02285      5.43921      1.42468         0.002983     -0.003078     -0.002673
      5.04488      1.78332      8.30166         0.001963      0.001609      0.002288
      5.22473     12.95650      1.41574        -0.001249      0.000451      0.001871
      3.23996      9.32231      8.29451        -0.002303     -0.000384     -0.000893
      3.83270      5.41060      1.16444        -0.006767     -0.005486      0.004387
      1.84783      1.77267      8.05206         0.001784      0.002260     -0.001773
      2.02346     12.90184      1.17848        -0.002616     -0.006180      0.003573
      0.03802      9.30378      8.02256         0.006335      0.006885     -0.005356
     11.15887      5.38617      1.17363         0.004182      0.000860      0.000077
      9.18545      1.74430      8.06403        -0.001092     -0.006746      0.002884
      9.34124     12.91176      1.16849        -0.002954      0.000386      0.002442
      7.36643      9.24712      8.07420        -0.006188     -0.004386      0.001027
     -0.32057     -1.49592      5.75710        -0.001509      0.001620     -0.001133
     -2.27360     -5.17071     12.56407         0.002292      0.005282     -0.000216
     -2.09486      5.97811      5.70581         0.003487      0.006005     -0.005227
     -4.07735      2.33375     12.58207        -0.003295     -0.000517      0.001803
      7.12669     -1.53724      5.71498        -0.001524     -0.001004      0.008003
      5.05472     -5.18168     12.58488         0.003183     -0.004027     -0.005120
      5.22878      5.98337      5.71566        -0.003777      0.011019      0.006230
      3.24617      2.34340     12.58547         0.001957     -0.000067     -0.000145
      3.78556      2.45182      1.03630        -0.000564      0.000724     -0.011301
      1.71874     -1.22489      8.03813         0.000859      0.000360      0.008695
      1.96644      9.92961      1.07384        -0.009680      0.002773      0.012077
     -0.02071      6.30053      7.94961         0.002668     -0.002833     -0.007612
     11.10470      2.40669      1.07901         0.009905     -0.006263     -0.006983
      9.16100     -1.23742      7.97592        -0.000858     -0.005308      0.004338
      9.30639      9.92731      1.07608        -0.004407     -0.000239      0.001951
      7.31697      6.27082      7.95587        -0.007922     -0.004800      0.006988
     -0.23117      1.47284      5.80940         0.029128      0.009211     -0.012819
     -2.21760     -2.19313     12.67195        -0.012431     -0.010128      0.006855
     -2.05938      8.95203      5.82044        -0.002699      0.002236      0.000246
     -4.01512      5.31196     12.67291         0.000150      0.005578      0.002619
      7.08802      1.44177      5.81557         0.003523     -0.003921      0.008959
      5.09923     -2.20243     12.69064        -0.004460      0.002975     -0.000028
      5.29918      8.96307      5.81081        -0.019369     -0.007159      0.019257
      3.29243      5.32341     12.67488        -0.005112      0.001102      0.005820
      3.62592     -0.15267      2.66356        -0.007876     -0.002143     -0.012584
      1.63632     -3.85055      9.63413         0.001154      0.001287     -0.009087
      1.82884      7.31728      2.73489        -0.011416     -0.001947      0.001848
     -0.14903      3.69706      9.61886         0.008866      0.005011      0.000589
     10.95358     -0.20604      2.74334         0.007420      0.001095     -0.012402
      8.97559     -3.85301      9.62987        -0.009403     -0.006078      0.001433
      9.16375      7.31275      2.73885         0.004037      0.001203      0.002587
      7.18057      3.65805      9.62279         0.001197     -0.002742      0.001207
     -0.09078      4.07005      4.13341         0.003956      0.007032     -0.005522
     -2.07354      0.42284     11.01496        -0.006508     -0.002576     -0.001819
     -2.06763     11.52669      4.10169        -0.000519     -0.011698     -0.001142
     -3.87224      7.92568     11.02161         0.001810      0.003537      0.001574
      7.22206      4.05838      4.14826        -0.002115      0.003352      0.000413
      5.23944      0.41330     11.02386        -0.005533     -0.001126     -0.001713
      5.47979     11.56283      4.12166        -0.005768     -0.005822     -0.000016
      3.44798      7.93641     11.01212         0.005471      0.001615     -0.010098
     -1.82185     -1.98488      5.84148         0.005674      0.000069     -0.006317
     -3.79809     -5.61642     12.71027        -0.001085      0.000386     -0.001817
     -3.62186      5.54559      5.83363        -0.004582     -0.002543      0.001334
     -5.60487      1.89520     12.71934         0.005754      0.000491     -0.002259
      5.60375     -2.03471      5.86152        -0.005080      0.006440     -0.005039
      3.53388     -5.63993     12.72812         0.010976     -0.000843     -0.003624
      3.69845      5.55156      5.84961        -0.000793      0.001536     -0.000943
      1.71911      1.90692     12.73528        -0.007125     -0.001251      0.002575
      5.36016      5.84928      1.03649        -0.001044      0.001388     -0.000294
      3.38101      2.18064      7.91379         0.001436      0.001019     -0.004035
      3.54822     13.34288      1.06308        -0.001798      0.002258     -0.001133
      1.57326      9.71638      7.88529        -0.006391      0.000136     -0.001328
     12.68696      5.82857      1.03275        -0.005457      0.000579     -0.001138
     10.70603      2.19805      7.90694         0.002868      0.004403     -0.001402
     10.86888     13.35884      1.02907         0.006019      0.000119     -0.000991
      8.89137      9.69178      7.93338        -0.001300     -0.004972     -0.000041
      3.92924      1.38932      2.25541         0.005756     -0.002089     -0.002367
      1.83000     -2.25566      9.27311        -0.003526      0.007560     -0.003537
      2.09093      8.88554      2.31303         0.003073      0.001655     -0.005696
      0.10355      5.27192      9.20188        -0.003921     -0.002861     -0.000666
     11.21884      1.35982      2.31732         0.001117     -0.003644      0.003077
      9.26976     -2.28977      9.20709         0.002813     -0.001792     -0.004499
      9.42443      8.88239      2.31602        -0.000832     -0.002510     -0.000188
      7.44864      5.22045      9.18662         0.001331     -0.002451      0.003909
     -0.35204      2.50366      4.56289        -0.001751     -0.008144      0.006957
     -2.33921     -1.14495     11.43795         0.003289      0.014141     -0.007036
     -2.23413     10.00088      4.56109         0.000997      0.016740     -0.007558
     -4.14351      6.36111     11.44468         0.002265     -0.001471      0.003217
      6.95877      2.49183      4.58326         0.001166      0.002998     -0.000537
      4.97627     -1.15221     11.45641        -0.002832      0.000940      0.002189
      5.18607     10.00581      4.56630         0.001268      0.006449     -0.006190
      3.18144      6.36994     11.43690        -0.002247     -0.000513      0.002791
      5.05001      2.38001      0.09007        -0.001925     -0.000131      0.003137
      2.98255     -1.40695      7.07281        -0.003914      0.001058     -0.002325
      3.22442      9.87415      0.11119         0.003942      0.000518     -0.009328
      1.23909      6.22353      6.98826        -0.005889      0.004708      0.005561
     12.36843      2.32140      0.12160        -0.005694      0.002698      0.002989
     10.40316     -1.33122      6.99610         0.003510      0.001140      0.002564
     10.57449      9.84809      0.12458         0.004319     -0.001002     -0.006520
      8.57144      6.21161      6.98748         0.011842     -0.004575     -0.013652
     -1.48591      1.54577      6.77212        -0.012480     -0.000870      0.009912
     -3.47370     -2.12262     13.63876         0.005456     -0.001365     -0.006859
     -3.31157      9.03671      6.77678        -0.005817      0.003259      0.003508
     -5.27934      5.38424     13.63221         0.001168      0.002089      0.000640
      5.81388      1.47427      6.76428        -0.004863     -0.001800      0.000175
      3.84201     -2.13418     13.65431        -0.003151     -0.001960      0.005814
      4.02953      9.05909      6.76060         0.010000     -0.000935     -0.006662
      2.02965      5.40585     13.63364        -0.000107     -0.000790     -0.003218
      4.83617     -1.09478      2.13337         0.000809     -0.000511      0.006774
      2.88555     -4.65886      8.95810        -0.003186      0.006275      0.004182
      3.06030      6.45680      2.11056         0.003830     -0.006811     -0.002533
      1.08600      2.84236      8.97833        -0.001080      0.005492     -0.001194
     12.18471     -1.07736      2.12361        -0.000387     -0.002351      0.004291
     10.19758     -4.73867      9.01564         0.000543     -0.010820      0.004688
     10.39950      6.44680      2.11909        -0.002749      0.001074      0.002760
      8.41582      2.78387      9.01853         0.003106     -0.000268      0.003441
     -1.32128      4.94077      4.75225        -0.003293      0.004034      0.001437
     -3.30811      1.28363     11.64057         0.009074     -0.007045     -0.010131
      0.50442     -2.55332      4.83235        -0.003790      0.009236      0.008916
     -5.10166      8.80703     11.63096         0.007424     -0.001401     -0.014548
      5.98832      4.92535      4.77066         0.008609     -0.007885     -0.005200
      4.01026      1.28856     11.63987        -0.002157      0.001927     -0.000569
      4.27825     12.46144      4.75737         0.009179     -0.006744     -0.005186
      2.22386      8.81070     11.63518         0.000028      0.008643      0.002313
      3.65788     -0.15426      4.27765         0.000424      0.001399      0.001617
      1.74982     -3.92412     11.22142         0.003579      0.001112      0.002279
      1.91717      7.27467      4.33514         0.001652      0.000782      0.000892
     -0.05622      3.63260     11.21554         0.001060      0.002471     -0.000542
     11.03474     -0.26037      4.34201        -0.001752      0.000552      0.004551
      9.04331     -3.89745     11.22728        -0.000405     -0.003271     -0.001984
      9.24546      7.26791      4.33840        -0.000826     -0.003604     -0.003067
      7.25039      3.62049     11.22174        -0.005266      0.001054      0.003885
     -0.17105      4.10921      2.53517        -0.000760      0.000192      0.003013
     -2.15479      0.47757      9.41701         0.004579     -0.001355      0.002670
     -1.95913     11.69520      2.54230         0.000918      0.001830      0.005774
     -3.95159      7.96687      9.42332         0.004342     -0.001837     -0.001128
      7.13407      4.10638      2.54995        -0.000488      0.000161      0.002722
      5.15416      0.44960      9.42342        -0.002373      0.002207     -0.000038
      5.37493     11.61280      2.52702         0.000722      0.005381      0.000730
      3.35828      7.99135      9.41318        -0.000429     -0.004472      0.005780
      3.66892      3.90437      1.75384         0.001941     -0.000621     -0.002040
      1.66830      0.26816      8.65523        -0.000115     -0.003369     -0.001693
      1.84299     11.39914      1.77271        -0.002558     -0.005249      0.000696
     -0.15238      7.79464      8.58845        -0.004209     -0.003582      0.001488
     11.00205      3.87974      1.76345        -0.000153      0.001797      0.004231
      9.05319      0.23425      8.65500         0.004841     -0.001956     -0.005981
      9.21040     11.40323      1.76166         0.001039     -0.001961      0.001620
      7.20358      7.73868      8.65340         0.001898     -0.005953     -0.000756
     -0.12558     -0.01411      5.14212        -0.002879     -0.002926     -0.002422
     -2.11431     -3.66265     11.97562         0.003256      0.000205     -0.003404
     -1.92239      7.49638      5.12911        -0.002660     -0.003633      0.001272
     -3.90514      3.84045     11.99544        -0.004783      0.002185      0.001434
      7.21274     -0.03098      5.12225         0.000133      0.006588      0.004315
      5.20479     -3.67256     11.99644         0.000889      0.001057     -0.001227
      5.39561      7.49122      5.12968         0.004156     -0.004195     -0.000886
      3.40434      3.84992     11.99460        -0.001324      0.000960      0.000701
      1.31439      4.53832      4.72655         0.001895      0.000299      0.003323
     -0.67025      0.89147     11.61149         0.000752      0.001612      0.002209
     -0.49667     11.95608      4.61654         0.004673     -0.001149      0.001983
     -2.46502      8.37970     11.62066        -0.005128      0.000089      0.000862
      8.62921      4.52579      4.73500         0.000825     -0.003414      0.000150
      6.64768      0.88034     11.60993         0.001587      0.002580      0.000291
      6.88893     12.01447      4.71496         0.000582     -0.003073      0.001845
      4.85817      8.39663     11.60032         0.001611     -0.003918     -0.003179
      2.21380     -0.62476      2.10081         0.004317      0.003204     -0.000704
      0.24039     -4.33033      9.03349         0.001454      0.004037      0.001214
      0.42075      6.84895      2.14835         0.000996      0.000806      0.003787
     -1.55335      3.22391      9.02890        -0.003477     -0.003834      0.002005
      9.54742     -0.67331      2.15293        -0.000487     -0.001624      0.004387
      7.56709     -4.30249      9.02366         0.005318      0.001067      0.007357
      7.75751      6.84510      2.15149        -0.003012     -0.000796     -0.002354
      5.78053      3.18883      9.01834        -0.000832     -0.001745     -0.004809
      1.17452      1.77141      6.56938        -0.006865      0.000799     -0.004312
     -0.81819     -1.88284     13.44263         0.006834      0.003035      0.002165
     -0.65807      9.36278      6.53632        -0.002618      0.003395      0.001735
     -2.62620      5.62971     13.45876        -0.003319     -0.000998      0.003233
      8.47733      1.75500      6.59521        -0.004649      0.002547     -0.003856
      6.50081     -1.89537     13.45647         0.000337     -0.000969     -0.000269
      6.69070      9.27175      6.58886         0.004894      0.004196      0.002903
      4.68814      5.63001     13.45259        -0.001649      0.000148      0.001332
      2.38450      2.12573      0.28355         0.005352      0.004183      0.000695
      0.34101     -1.52911      7.23809        -0.013714     -0.000140     -0.007960
      0.56625      9.61536      0.30895        -0.002712      0.001208      0.000207
     -1.41525      5.96220      7.18356        -0.002286     -0.000614     -0.003208
      9.70758      2.10400      0.30557         0.002579      0.000255      0.000191
      7.76592     -1.54466      7.20142         0.005471     -0.004302     -0.000645
      7.90959      9.62662      0.30280         0.003323     -0.000755      0.003042
      5.91395      5.96190      7.19244         0.004155     -0.002799      0.001966
      3.91499     -1.43764      5.52243        -0.000233     -0.001636      0.002802
 -----------------------------------------------------------------------------------
    total drift:                                0.078614     -0.057999     -0.031523


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78295397 eV

  energy  without entropy=    -2095.78295397  energy(sigma->0) =    -2095.78295397

 d Force = 0.5310859E-03[-0.237E-03, 0.130E-02]  d Energy = 0.5314298E-03-0.344E-06
 d Force = 0.1039437E+00[ 0.100E+00, 0.108E+00]  d Ewald  = 0.1039435E+00 0.226E-06


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


    POTLOK:  cpu time      2.8669: real time      2.8791


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.613E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2380
 eigenvalue spectrum of G is  0.2380


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


    WAVPRE:  cpu time      0.0205: real time      0.1064
    FEWALD:  cpu time      0.0112: real time      0.0113

 real space projection operators:
  total allocation   :      20742.22 KBytes
  max/ min on nodes  :       1240.62        469.41

    ORTHCH:  cpu time      0.5755: real time      0.5790
    POTLOK:  cpu time      2.8726: real time      2.8862
    EDDIAG:  cpu time    266.1710: real time    267.4594
    CHARGE:  cpu time      0.1669: real time      0.1677
 writing wavefunctions
     LOOP+:  cpu time   6283.8888: real time   6363.9680


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




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


    POTLOK:  cpu time      4.6362: real time      4.6607
    SETDIJ:  cpu time      2.9666: real time      2.9817
    TRIAL :  cpu time    286.7314: real time    288.1151
    CORREC:  cpu time    277.1943: real time    278.6084
    CHARGE:  cpu time      0.1660: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time    571.7073: real time    574.5456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6070260E-02  (-0.4950129E-02)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0060004 magnetization       3.3695461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.53051729
  -exchange      EXHF   =      4801.88178436
  -V(xc)+E(xc)   XCENC  =      1967.17950930
  PAW double counting   =    318933.50805423  -318055.98077056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.23785899
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.77688288 eV

  energy without entropy =    -2095.77688288  energy(sigma->0) =    -2095.77688288
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1847: real time      0.1857
    SETDIJ:  cpu time      2.6910: real time      2.7021
    TRIAL :  cpu time    274.8399: real time    276.1605
    CORREC:  cpu time    279.4367: real time    280.7637
    CHARGE:  cpu time      0.1659: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time    557.3194: real time    559.9878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4949948E-02  (-0.8971411E-03)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061335 magnetization       3.3695206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.56817187
  -exchange      EXHF   =      4801.87829806
  -V(xc)+E(xc)   XCENC  =      1967.17834582
  PAW double counting   =    318932.25407164  -318054.72582495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20146759
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78183283 eV

  energy without entropy =    -2095.78183283  energy(sigma->0) =    -2095.78183283
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1845: real time      0.1862
    SETDIJ:  cpu time      2.6949: real time      2.7066
    TRIAL :  cpu time    274.4385: real time    275.7068
    CORREC:  cpu time    276.8861: real time    278.2506
    CHARGE:  cpu time      0.1651: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time    554.3812: real time    557.0293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8971422E-03  (-0.1777693E-03)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061724 magnetization       3.3695609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.59885300
  -exchange      EXHF   =      4801.88244673
  -V(xc)+E(xc)   XCENC  =      1967.18008230
  PAW double counting   =    318932.88485409  -318055.35593393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.17824224
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78272997 eV

  energy without entropy =    -2095.78272997  energy(sigma->0) =    -2095.78272997
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1847: real time      0.1856
    SETDIJ:  cpu time      2.6915: real time      2.7036
    TRIAL :  cpu time    276.5497: real time    277.9326
    CORREC:  cpu time    277.1411: real time    278.4627
    CHARGE:  cpu time      0.1657: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time    556.7340: real time    559.4601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1777508E-03  (-0.3778433E-04)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061610 magnetization       3.3695959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.56661821
  -exchange      EXHF   =      4801.88113530
  -V(xc)+E(xc)   XCENC  =      1967.17934421
  PAW double counting   =    318933.36124560  -318055.83284877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20808192
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78290772 eV

  energy without entropy =    -2095.78290772  energy(sigma->0) =    -2095.78290772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1850: real time      0.1859
    SETDIJ:  cpu time      2.6917: real time      2.7029
    TRIAL :  cpu time    323.3366: real time    326.7578
    CORREC:  cpu time    301.1781: real time    306.2097
    CHARGE:  cpu time      0.1664: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time    627.5592: real time    636.0323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3778849E-04  (-0.1131963E-04)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061571 magnetization       3.3696141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.57273721
  -exchange      EXHF   =      4801.88195425
  -V(xc)+E(xc)   XCENC  =      1967.17966027
  PAW double counting   =    318933.53907353  -318056.01062692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20318549
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78294551 eV

  energy without entropy =    -2095.78294551  energy(sigma->0) =    -2095.78294551
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1846: real time      0.1855
    SETDIJ:  cpu time      2.6938: real time      2.7031
    TRIAL :  cpu time    335.9836: real time    338.6192
    CORREC:  cpu time    289.4603: real time    294.3112
    CHARGE:  cpu time      0.1655: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time    628.4891: real time    635.9977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132161E-04  (-0.3726413E-05)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061538 magnetization       3.3696215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.57661807
  -exchange      EXHF   =      4801.88232858
  -V(xc)+E(xc)   XCENC  =      1967.17980290
  PAW double counting   =    318933.67712068  -318056.14871054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.19979644
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78295683 eV

  energy without entropy =    -2095.78295683  energy(sigma->0) =    -2095.78295683
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1846: real time      0.1856
    SETDIJ:  cpu time      2.6927: real time      2.7038
    TRIAL :  cpu time    271.8116: real time    273.0660
    CORREC:  cpu time    340.1855: real time    341.8703
    CHARGE:  cpu time      1.1550: real time      1.1602
    --------------------------------------------
      LOOP:  cpu time    616.0306: real time    618.9987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3726962E-05  (-0.1440496E-05)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061484 magnetization       3.3696256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.57569861
  -exchange      EXHF   =      4801.88234162
  -V(xc)+E(xc)   XCENC  =      1967.17978584
  PAW double counting   =    318933.92597305  -318056.39765596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20062256
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78296056 eV

  energy without entropy =    -2095.78296056  energy(sigma->0) =    -2095.78296056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      3.0812: real time      3.0954
    SETDIJ:  cpu time      2.6998: real time      2.7092
    TRIAL :  cpu time    271.1826: real time    272.2909
    CORREC:  cpu time    272.4682: real time    273.6890
    CHARGE:  cpu time      0.1638: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time    549.6359: real time    551.9940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440922E-05  (-0.6409497E-06)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061449 magnetization       3.3696316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.57472314
  -exchange      EXHF   =      4801.88239205
  -V(xc)+E(xc)   XCENC  =      1967.17978634
  PAW double counting   =    318934.13295334  -318056.60464463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20164202
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78296200 eV

  energy without entropy =    -2095.78296200  energy(sigma->0) =    -2095.78296200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1850: real time      0.1859
    SETDIJ:  cpu time      2.6928: real time      2.7037
    TRIAL :  cpu time    341.9642: real time    343.8672
    CORREC:  cpu time    359.0451: real time    360.8369
    EDDIAG:  cpu time    271.9956: real time    273.2861
    CHARGE:  cpu time      0.1708: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time    976.0546: real time    981.0638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6406681E-06  (-0.2910440E-06)
 number of electron    1124.0000011 magnetization       4.0000004
 augmentation part      142.0061449 magnetization       3.3696377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.37480302
  -Hartree energ DENC   =    -27090.57441674
  -exchange      EXHF   =      4801.88250982
  -V(xc)+E(xc)   XCENC  =      1967.17980705
  PAW double counting   =    318934.23078565  -318056.70245688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20207076
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78296264 eV

  energy without entropy =    -2095.78296264  energy(sigma->0) =    -2095.78296264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9398


 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  -5.2366       2  -5.0732       3  -5.3713       4  -5.0952       5  -5.1251
       6  -5.1144       7  -5.2143       8  -5.1528       9  -5.1629      10  -5.1596
      11  -5.3201      12  -5.0869      13  -5.1485      14  -5.2566      15  -5.1159
      16  -5.1288      17 -70.6343      18 -70.7543      19 -70.6897      20 -70.7590
      21 -70.7060      22 -70.7052      23 -70.6926      24 -70.7382      25 -70.6803
      26 -71.1374      27 -70.7629      28 -70.6940      29 -70.7293      30 -70.7500
      31 -70.8189      32 -81.9511      33 -82.0423      34 -82.0795      35 -82.1388
      36 -81.9649      37 -81.9561      38 -82.0220      39 -82.0064      40 -82.3257
      41 -81.9655      42 -82.0269      43 -81.9492      44 -82.1621      45 -81.9388
      46 -81.9824      47 -81.9326      48 -81.9533      49 -82.2503      50 -81.9844
      51 -81.9920      52 -81.9467      53 -81.9776      54 -81.9631      55 -81.9458
      56 -82.0219      57 -81.9417      58 -82.3434      59 -82.0104      60 -82.0333
      61 -81.9268      62 -82.0454      63 -81.9394      64 -81.9601      65 -81.6636
      66 -81.6587      67 -81.6116      68 -81.6196      69 -81.6498      70 -81.6142
      71 -81.5863      72 -81.6512      73 -81.5566      74 -83.0313      75 -81.6094
      76 -81.6226      77 -81.5931      78 -81.7023      79 -81.5999      80 -63.5782
      81 -63.3920      82 -63.4121      83 -63.3868      84 -64.0426      85 -63.3778
      86 -63.4272      87 -63.3509      88 -63.3806      89 -63.4317      90 -63.4524
      91 -63.5219      92 -63.4187      93 -63.3638      94 -63.5715      95 -63.4465
      96 -64.4088      97 -64.3749      98 -64.2695      99 -64.2227     100 -64.2209
     101 -64.2630     102 -64.2305     103 -64.2027     104 -64.2692     105 -64.1850
     106 -65.1571     107 -64.2368     108 -64.2530     109 -64.2036     110 -64.3368
     111 -64.2027     112 -63.3007     113 -64.1018     114 -63.3023     115 -63.3257
     116 -63.3069     117 -63.3519     118 -63.3076     119 -63.2945     120 -63.3192
     121 -63.3025     122 -63.5200     123 -63.4685     124 -63.3865     125 -63.2651
     126 -63.4263     127 -63.2923     128 -64.3775     129 -64.2240     130 -64.1293
     131 -64.1393     132 -64.1348     133 -64.1528     134 -64.1204     135 -64.0842
     136 -64.1543     137 -64.0708     138 -65.0624     139 -64.1117     140 -64.1280
     141 -64.0762     142 -64.2817     143 -64.0885     144 -63.9462     145 -63.0753
     146 -63.1585     147 -63.0510     148 -63.1060     149 -63.0780     150 -63.0921
     151 -63.0488     152 -63.1146     153 -63.0270     154 -64.3831     155 -63.0880
     156 -63.0732     157 -63.0787     158 -63.1501     159 -63.0952     160 -64.1352
     161 -64.3169     162 -64.2011     163 -64.1912     164 -64.0984     165 -64.1305
     166 -64.1524     167 -64.1310     168 -64.3188     169 -64.1032     170 -64.3212
     171 -64.1290     172 -64.2652     173 -64.0989     174 -64.1586     175 -64.0769
     176 -63.1182     177 -63.0157     178 -67.0960     179 -63.0746     180 -63.0684
     181 -63.0440     182 -63.1670     183 -63.0592     184 -63.4415     185 -63.1361
     186 -63.1259     187 -63.0402     188 -63.0728     189 -63.1419     190 -63.0543
     191 -63.0735     192 -64.2630     193 -64.1845     194 -64.4793     195 -64.2707
     196 -64.2256     197 -64.1679     198 -64.2903     199 -64.2076     200 -64.2149
     201 -64.5125     202 -64.2098     203 -64.2123     204 -64.1852     205 -64.3151
     206 -64.1821     207 -64.1921     208 -42.9768



 E-fermi :  -1.4507     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4507340081

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1267      1.00000
      2     -23.7595      1.00000
      3     -23.7164      1.00000
      4     -23.6948      1.00000
      5     -23.6190      1.00000
      6     -23.6071      1.00000
      7     -23.5618      1.00000
      8     -23.5334      1.00000
      9     -23.4781      1.00000
     10     -23.3398      1.00000
     11     -23.3258      1.00000
     12     -23.2812      1.00000
     13     -23.2351      1.00000
     14     -23.2104      1.00000
     15     -23.2054      1.00000
     16     -23.1930      1.00000
     17     -23.1579      1.00000
     18     -23.0892      1.00000
     19     -23.0318      1.00000
     20     -22.9905      1.00000
     21     -22.9780      1.00000
     22     -22.9572      1.00000
     23     -22.9397      1.00000
     24     -22.9303      1.00000
     25     -22.9149      1.00000
     26     -22.9065      1.00000
     27     -22.8778      1.00000
     28     -22.8588      1.00000
     29     -22.7828      1.00000
     30     -22.6046      1.00000
     31     -22.5798      1.00000
     32     -22.5448      1.00000
     33     -22.4762      1.00000
     34     -22.4660      1.00000
     35     -22.3846      1.00000
     36     -22.3601      1.00000
     37     -22.3248      1.00000
     38     -22.2984      1.00000
     39     -22.2844      1.00000
     40     -22.2713      1.00000
     41     -22.2656      1.00000
     42     -22.2596      1.00000
     43     -22.2345      1.00000
     44     -22.2218      1.00000
     45     -22.1898      1.00000
     46     -22.1190      1.00000
     47     -21.9575      1.00000
     48     -21.9047      1.00000
     49     -21.8790      1.00000
     50     -21.8593      1.00000
     51     -21.8504      1.00000
     52     -21.8433      1.00000
     53     -21.8402      1.00000
     54     -21.8012      1.00000
     55     -21.7953      1.00000
     56     -21.7782      1.00000
     57     -21.7716      1.00000
     58     -21.7649      1.00000
     59     -21.7618      1.00000
     60     -21.7559      1.00000
     61     -21.7492      1.00000
     62     -21.7487      1.00000
     63     -21.7373      1.00000
     64     -21.7314      1.00000
     65     -21.7271      1.00000
     66     -21.7190      1.00000
     67     -21.7128      1.00000
     68     -21.6599      1.00000
     69     -21.6418      1.00000
     70     -21.6092      1.00000
     71     -21.4949      1.00000
     72     -21.4814      1.00000
     73     -21.4537      1.00000
     74     -21.4144      1.00000
     75     -21.4056      1.00000
     76     -21.3771      1.00000
     77     -21.3626      1.00000
     78     -21.3459      1.00000
     79     -21.3236      1.00000
     80     -21.3173      1.00000
     81     -21.3017      1.00000
     82     -21.2916      1.00000
     83     -21.2733      1.00000
     84     -21.2591      1.00000
     85     -21.2023      1.00000
     86     -21.1674      1.00000
     87     -21.1033      1.00000
     88     -21.0862      1.00000
     89     -21.0802      1.00000
     90     -21.0717      1.00000
     91     -21.0610      1.00000
     92     -21.0481      1.00000
     93     -21.0334      1.00000
     94     -21.0033      1.00000
     95     -20.9942      1.00000
     96     -20.9844      1.00000
     97     -20.9821      1.00000
     98     -20.9620      1.00000
     99     -20.9608      1.00000
    100     -20.9416      1.00000
    101     -20.9339      1.00000
    102     -20.9273      1.00000
    103     -20.9152      1.00000
    104     -20.9051      1.00000
    105     -20.9023      1.00000
    106     -20.8917      1.00000
    107     -20.8817      1.00000
    108     -20.8700      1.00000
    109     -20.8689      1.00000
    110     -20.8668      1.00000
    111     -20.8593      1.00000
    112     -20.8550      1.00000
    113     -20.8216      1.00000
    114     -20.8121      1.00000
    115     -20.7314      1.00000
    116     -20.7174      1.00000
    117     -20.7130      1.00000
    118     -20.6932      1.00000
    119     -20.6627      1.00000
    120     -20.6541      1.00000
    121     -20.6284      1.00000
    122     -20.5515      1.00000
    123     -20.5409      1.00000
    124     -20.5291      1.00000
    125     -20.5106      1.00000
    126     -20.4907      1.00000
    127     -20.4790      1.00000
    128     -20.4500      1.00000
    129     -13.6671      1.00000
    130     -13.6159      1.00000
    131     -13.6040      1.00000
    132     -13.6000      1.00000
    133     -13.5710      1.00000
    134     -13.5387      1.00000
    135     -13.5307      1.00000
    136     -13.5187      1.00000
    137     -13.5109      1.00000
    138     -13.5066      1.00000
    139     -13.4845      1.00000
    140     -13.4752      1.00000
    141     -13.4605      1.00000
    142     -13.4514      1.00000
    143     -13.4411      1.00000
    144     -13.4393      1.00000
    145     -13.4357      1.00000
    146     -13.4339      1.00000
    147     -13.4187      1.00000
    148     -13.4146      1.00000
    149     -13.4115      1.00000
    150     -13.4067      1.00000
    151     -13.4048      1.00000
    152     -13.4024      1.00000
    153     -13.4019      1.00000
    154     -13.3974      1.00000
    155     -13.3938      1.00000
    156     -13.3782      1.00000
    157     -13.3778      1.00000
    158     -13.3761      1.00000
    159     -13.3746      1.00000
    160     -13.3735      1.00000
    161     -13.3677      1.00000
    162     -13.3637      1.00000
    163     -13.3633      1.00000
    164     -13.3538      1.00000
    165     -13.3527      1.00000
    166     -13.3515      1.00000
    167     -13.3483      1.00000
    168     -13.3405      1.00000
    169     -13.3328      1.00000
    170     -13.3324      1.00000
    171     -13.3294      1.00000
    172     -13.3206      1.00000
    173     -13.3170      1.00000
    174     -13.3008      1.00000
    175     -13.2913      1.00000
    176     -13.2807      1.00000
    177     -11.7448      1.00000
    178     -11.4732      1.00000
    179     -11.4021      1.00000
    180     -11.2889      1.00000
    181     -11.1185      1.00000
    182     -11.0494      1.00000
    183     -10.8979      1.00000
    184     -10.8795      1.00000
    185     -10.7917      1.00000
    186     -10.7481      1.00000
    187     -10.7318      1.00000
    188     -10.6728      1.00000
    189     -10.6162      1.00000
    190     -10.5961      1.00000
    191     -10.5654      1.00000
    192     -10.4711      1.00000
    193     -10.3148      1.00000
    194     -10.1883      1.00000
    195     -10.1485      1.00000
    196     -10.1038      1.00000
    197     -10.0815      1.00000
    198     -10.0108      1.00000
    199     -10.0049      1.00000
    200      -9.9519      1.00000
    201      -9.8762      1.00000
    202      -9.8351      1.00000
    203      -9.8205      1.00000
    204      -9.7589      1.00000
    205      -9.7027      1.00000
    206      -9.6072      1.00000
    207      -9.5249      1.00000
    208      -9.3730      1.00000
    209      -9.2579      1.00000
    210      -9.2317      1.00000
    211      -9.0569      1.00000
    212      -8.9746      1.00000
    213      -8.9096      1.00000
    214      -8.8622      1.00000
    215      -8.8334      1.00000
    216      -8.8140      1.00000
    217      -8.8023      1.00000
    218      -8.7763      1.00000
    219      -8.7552      1.00000
    220      -8.7527      1.00000
    221      -8.6359      1.00000
    222      -8.5554      1.00000
    223      -8.4752      1.00000
    224      -8.4051      1.00000
    225      -8.3567      1.00000
    226      -8.2347      1.00000
    227      -8.1811      1.00000
    228      -8.1625      1.00000
    229      -8.0541      1.00000
    230      -8.0243      1.00000
    231      -8.0011      1.00000
    232      -7.9708      1.00000
    233      -7.9588      1.00000
    234      -7.9206      1.00000
    235      -7.8947      1.00000
    236      -7.8896      1.00000
    237      -7.8854      1.00000
    238      -7.8433      1.00000
    239      -7.8317      1.00000
    240      -7.8149      1.00000
    241      -7.8092      1.00000
    242      -7.7860      1.00000
    243      -7.7640      1.00000
    244      -7.7363      1.00000
    245      -7.7123      1.00000
    246      -7.7031      1.00000
    247      -7.6606      1.00000
    248      -7.6521      1.00000
    249      -7.6301      1.00000
    250      -7.5737      1.00000
    251      -7.5171      1.00000
    252      -7.5066      1.00000
    253      -7.4970      1.00000
    254      -7.4717      1.00000
    255      -7.4397      1.00000
    256      -7.4331      1.00000
    257      -7.3892      1.00000
    258      -7.3465      1.00000
    259      -7.3202      1.00000
    260      -7.2902      1.00000
    261      -7.2592      1.00000
    262      -7.0697      1.00000
    263      -6.8960      1.00000
    264      -6.8489      1.00000
    265      -6.8296      1.00000
    266      -6.7785      1.00000
    267      -6.7549      1.00000
    268      -6.7374      1.00000
    269      -6.7082      1.00000
    270      -6.6961      1.00000
    271      -6.6937      1.00000
    272      -6.6749      1.00000
    273      -6.6699      1.00000
    274      -6.6473      1.00000
    275      -6.6231      1.00000
    276      -6.5951      1.00000
    277      -6.5863      1.00000
    278      -6.5673      1.00000
    279      -6.5343      1.00000
    280      -6.5225      1.00000
    281      -6.5101      1.00000
    282      -6.4696      1.00000
    283      -6.4339      1.00000
    284      -6.4278      1.00000
    285      -6.3737      1.00000
    286      -6.3661      1.00000
    287      -6.3614      1.00000
    288      -6.3412      1.00000
    289      -6.3302      1.00000
    290      -6.3110      1.00000
    291      -6.2736      1.00000
    292      -6.2511      1.00000
    293      -6.2329      1.00000
    294      -6.2299      1.00000
    295      -6.2033      1.00000
    296      -6.1944      1.00000
    297      -6.1844      1.00000
    298      -6.1729      1.00000
    299      -6.1398      1.00000
    300      -6.1084      1.00000
    301      -6.1059      1.00000
    302      -6.0837      1.00000
    303      -6.0627      1.00000
    304      -6.0296      1.00000
    305      -6.0187      1.00000
    306      -6.0108      1.00000
    307      -6.0061      1.00000
    308      -5.9833      1.00000
    309      -5.9537      1.00000
    310      -5.9193      1.00000
    311      -5.8576      1.00000
    312      -5.8354      1.00000
    313      -5.7914      1.00000
    314      -5.7456      1.00000
    315      -5.7327      1.00000
    316      -5.7098      1.00000
    317      -5.6643      1.00000
    318      -5.6328      1.00000
    319      -5.5968      1.00000
    320      -5.5078      1.00000
    321      -5.4556      1.00000
    322      -5.4497      1.00000
    323      -5.4027      1.00000
    324      -5.3666      1.00000
    325      -5.3554      1.00000
    326      -5.3345      1.00000
    327      -5.3217      1.00000
    328      -5.2971      1.00000
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    565       0.5144      0.00000
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    569       7.1535      0.00000
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    574       7.3326      0.00000
    575       7.4566      0.00000
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    630       9.7609      0.00000
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    632       9.7897      0.00000
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    673      10.5843      0.00000
    674      10.5999      0.00000
    675      10.6074      0.00000
    676      10.6298      0.00000
 Fermi energy:        -1.4507340081

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7449      1.00000
      2     -23.8445      1.00000
      3     -23.7379      1.00000
      4     -23.7060      1.00000
      5     -23.6880      1.00000
      6     -23.6181      1.00000
      7     -23.5555      1.00000
      8     -23.5329      1.00000
      9     -23.4868      1.00000
     10     -23.4764      1.00000
     11     -23.3247      1.00000
     12     -23.3084      1.00000
     13     -23.2738      1.00000
     14     -23.2322      1.00000
     15     -23.2082      1.00000
     16     -23.2059      1.00000
     17     -23.1953      1.00000
     18     -23.1574      1.00000
     19     -23.0614      1.00000
     20     -23.0211      1.00000
     21     -22.9834      1.00000
     22     -22.9703      1.00000
     23     -22.9481      1.00000
     24     -22.9389      1.00000
     25     -22.9262      1.00000
     26     -22.9149      1.00000
     27     -22.9063      1.00000
     28     -22.8778      1.00000
     29     -22.8587      1.00000
     30     -22.7073      1.00000
     31     -22.6093      1.00000
     32     -22.5585      1.00000
     33     -22.5375      1.00000
     34     -22.4660      1.00000
     35     -22.4425      1.00000
     36     -22.3755      1.00000
     37     -22.3550      1.00000
     38     -22.3186      1.00000
     39     -22.2960      1.00000
     40     -22.2795      1.00000
     41     -22.2706      1.00000
     42     -22.2580      1.00000
     43     -22.2445      1.00000
     44     -22.2219      1.00000
     45     -22.1996      1.00000
     46     -22.1636      1.00000
     47     -22.1089      1.00000
     48     -21.9546      1.00000
     49     -21.9038      1.00000
     50     -21.8766      1.00000
     51     -21.8548      1.00000
     52     -21.8435      1.00000
     53     -21.8412      1.00000
     54     -21.8010      1.00000
     55     -21.7946      1.00000
     56     -21.7723      1.00000
     57     -21.7648      1.00000
     58     -21.7625      1.00000
     59     -21.7559      1.00000
     60     -21.7499      1.00000
     61     -21.7493      1.00000
     62     -21.7373      1.00000
     63     -21.7316      1.00000
     64     -21.7273      1.00000
     65     -21.7190      1.00000
     66     -21.7128      1.00000
     67     -21.6741      1.00000
     68     -21.5384      1.00000
     69     -21.5039      1.00000
     70     -21.4734      1.00000
     71     -21.4375      1.00000
     72     -21.4111      1.00000
     73     -21.4023      1.00000
     74     -21.3802      1.00000
     75     -21.3587      1.00000
     76     -21.3439      1.00000
     77     -21.3376      1.00000
     78     -21.3175      1.00000
     79     -21.3025      1.00000
     80     -21.2931      1.00000
     81     -21.2749      1.00000
     82     -21.2688      1.00000
     83     -21.2575      1.00000
     84     -21.2373      1.00000
     85     -21.1709      1.00000
     86     -21.1457      1.00000
     87     -21.0893      1.00000
     88     -21.0799      1.00000
     89     -21.0714      1.00000
     90     -21.0676      1.00000
     91     -21.0604      1.00000
     92     -21.0333      1.00000
     93     -21.0030      1.00000
     94     -20.9936      1.00000
     95     -20.9838      1.00000
     96     -20.9821      1.00000
     97     -20.9620      1.00000
     98     -20.9589      1.00000
     99     -20.9562      1.00000
    100     -20.9380      1.00000
    101     -20.9287      1.00000
    102     -20.9202      1.00000
    103     -20.9146      1.00000
    104     -20.9048      1.00000
    105     -20.8985      1.00000
    106     -20.8911      1.00000
    107     -20.8817      1.00000
    108     -20.8699      1.00000
    109     -20.8688      1.00000
    110     -20.8661      1.00000
    111     -20.8590      1.00000
    112     -20.8548      1.00000
    113     -20.8215      1.00000
    114     -20.8121      1.00000
    115     -20.7311      1.00000
    116     -20.7173      1.00000
    117     -20.7129      1.00000
    118     -20.6932      1.00000
    119     -20.6627      1.00000
    120     -20.6541      1.00000
    121     -20.6284      1.00000
    122     -20.5515      1.00000
    123     -20.5408      1.00000
    124     -20.5290      1.00000
    125     -20.5106      1.00000
    126     -20.4907      1.00000
    127     -20.4791      1.00000
    128     -20.4500      1.00000
    129     -13.6669      1.00000
    130     -13.6156      1.00000
    131     -13.6040      1.00000
    132     -13.5991      1.00000
    133     -13.5710      1.00000
    134     -13.5384      1.00000
    135     -13.5308      1.00000
    136     -13.5187      1.00000
    137     -13.5101      1.00000
    138     -13.5062      1.00000
    139     -13.4843      1.00000
    140     -13.4752      1.00000
    141     -13.4605      1.00000
    142     -13.4501      1.00000
    143     -13.4411      1.00000
    144     -13.4393      1.00000
    145     -13.4357      1.00000
    146     -13.4339      1.00000
    147     -13.4187      1.00000
    148     -13.4146      1.00000
    149     -13.4115      1.00000
    150     -13.4067      1.00000
    151     -13.4048      1.00000
    152     -13.4024      1.00000
    153     -13.4019      1.00000
    154     -13.3974      1.00000
    155     -13.3938      1.00000
    156     -13.3782      1.00000
    157     -13.3777      1.00000
    158     -13.3761      1.00000
    159     -13.3746      1.00000
    160     -13.3735      1.00000
    161     -13.3677      1.00000
    162     -13.3637      1.00000
    163     -13.3633      1.00000
    164     -13.3538      1.00000
    165     -13.3527      1.00000
    166     -13.3515      1.00000
    167     -13.3483      1.00000
    168     -13.3405      1.00000
    169     -13.3328      1.00000
    170     -13.3323      1.00000
    171     -13.3294      1.00000
    172     -13.3206      1.00000
    173     -13.3170      1.00000
    174     -13.3008      1.00000
    175     -13.2913      1.00000
    176     -13.2807      1.00000
    177     -11.7525      1.00000
    178     -11.4505      1.00000
    179     -11.3758      1.00000
    180     -11.2795      1.00000
    181     -11.0660      1.00000
    182     -11.0305      1.00000
    183     -10.8789      1.00000
    184     -10.8374      1.00000
    185     -10.7474      1.00000
    186     -10.7430      1.00000
    187     -10.6833      1.00000
    188     -10.6440      1.00000
    189     -10.6036      1.00000
    190     -10.5830      1.00000
    191     -10.5409      1.00000
    192     -10.4489      1.00000
    193     -10.2268      1.00000
    194     -10.1450      1.00000
    195     -10.1023      1.00000
    196     -10.0409      1.00000
    197     -10.0097      1.00000
    198      -9.9859      1.00000
    199      -9.9489      1.00000
    200      -9.8708      1.00000
    201      -9.8452      1.00000
    202      -9.7956      1.00000
    203      -9.7572      1.00000
    204      -9.7003      1.00000
    205      -9.3671      1.00000
    206      -9.1554      1.00000
    207      -8.9968      1.00000
    208      -8.9634      1.00000
    209      -8.9009      1.00000
    210      -8.8694      1.00000
    211      -8.8336      1.00000
    212      -8.8229      1.00000
    213      -8.8059      1.00000
    214      -8.7746      1.00000
    215      -8.7616      1.00000
    216      -8.6659      1.00000
    217      -8.5847      1.00000
    218      -8.5620      1.00000
    219      -8.4120      1.00000
    220      -8.3966      1.00000
    221      -8.3251      1.00000
    222      -8.2701      1.00000
    223      -8.2197      1.00000
    224      -8.1722      1.00000
    225      -8.0975      1.00000
    226      -8.0217      1.00000
    227      -7.9880      1.00000
    228      -7.9574      1.00000
    229      -7.9385      1.00000
    230      -7.9181      1.00000
    231      -7.8973      1.00000
    232      -7.8908      1.00000
    233      -7.8744      1.00000
    234      -7.8647      1.00000
    235      -7.8287      1.00000
    236      -7.8184      1.00000
    237      -7.8067      1.00000
    238      -7.7878      1.00000
    239      -7.7622      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
-14.269  -0.001  -0.014 -13.301  -0.001  -0.012  -0.001   0.001
 -0.001 -14.287  -0.004  -0.001 -13.317  -0.003  -0.001   0.002
 -0.014  -0.004 -14.291  -0.012  -0.003 -13.320   0.001  -0.002
-13.301  -0.001  -0.012 -12.397  -0.001  -0.011  -0.001   0.001
 -0.001 -13.317  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.415   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.269  -0.001  -0.014 -13.301  -0.001  -0.012  -0.001   0.001
 -0.001 -14.287  -0.004  -0.001 -13.317  -0.003  -0.001   0.002
 -0.014  -0.004 -14.291  -0.012  -0.003 -13.320   0.001  -0.002
-13.301  -0.001  -0.012 -12.397  -0.001  -0.011  -0.001   0.001
 -0.001 -13.317  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.415   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.003   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.820  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.575   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.820  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.575   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   0.900
   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   0.467   0.000   0.891
   24        0.423   0.468   0.000   0.892
   25        0.423   0.468   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.696
   41        0.663   1.024   0.000   1.687
   42        0.664   1.025   0.000   1.689
   43        0.664   1.026   0.000   1.690
   44        0.667   1.032   0.000   1.699
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.663   1.024   0.000   1.687
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.701
   50        0.666   1.026   0.000   1.691
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.667   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   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   1.694
   63        0.665   1.025   0.000   1.691
   64        0.669   1.035   0.000   1.704
   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   1.689
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.692
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   75        0.667   1.027   0.000   1.694
   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   3.703   0.000   5.262
   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.256
   86        1.557   3.698   0.000   5.254
   87        1.557   3.696   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        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.255
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   0.000   5.284
  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        1.559   3.733   0.000   5.292
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   0.000   5.257
  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   3.702   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   3.697   0.000   5.255
  125        1.557   3.703   0.000   5.260
  126        1.557   3.703   0.000   5.261
  127        1.557   3.701   0.000   5.259
  128        1.556   3.745   0.000   5.301
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  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   3.748   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.665   0.000   5.230
  155        1.560   3.689   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   3.687   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   3.722   0.000   5.283
  163        1.560   3.724   0.000   5.284
  164        1.561   3.723   0.000   5.284
  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   5.286
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  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   3.724   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.695   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.598   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  185        1.560   3.695   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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   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   3.737   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.482   6.278 873.575



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    546.1792: real time    560.4500
    FORNL :  cpu time      2.3008: real time      2.4511
    STRESS:  cpu time      5.1482: real time      5.3370
    FORCOR:  cpu time      0.1975: real time      0.1987
    OFIELD:  cpu time      0.0004: real time      0.0004

  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  -14533.71963-13342.39266-14538.92418   296.78797  -255.36360   850.23056
  Hartree  8693.95944  9746.17385  8650.44090   183.43496  -186.64479   692.80471
  E(xc)   -3261.17848 -3257.15821 -3260.34761    -0.92285     0.09605     0.38903
  Local  -10005.85240-12231.17764 -9920.38078  -474.54850   442.83303 -1542.71677
  n-local  -530.50751  -580.57663  -543.96573    13.09137    -2.01015    -4.67490
  augment   652.16005   658.26904   651.90147    -4.12699     0.23059    -0.36151
  Kinetic 19624.79918 19640.19296 19609.43987   -11.32264    11.69552     2.76637
  Fock    -3085.21834 -3082.19575 -3084.67465    -0.10270    -1.03620     0.47717
  -------------------------------------------------------------------------------------
  Total     -48.33730   -51.64465   -39.29032     2.29062     9.80046    -1.08533
  in kB     -25.55306   -27.30146   -20.77047     1.21091     5.18092    -0.57375
  external pressure =      -24.54 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
 -----------------------------------------------------------------------------------------------
   0.525E+01 -.614E+01 0.237E+02   -.565E+01 0.642E+01 -.233E+02   0.291E+00 -.200E+00 -.329E+00
   0.204E+01 -.986E+01 0.252E+02   -.237E+01 0.956E+01 -.246E+02   0.242E+00 0.224E+00 -.416E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.940E+01 -.307E+02   -.478E+00 0.980E+00 -.437E+00
   0.532E+01 -.798E+01 0.288E+02   -.555E+01 0.764E+01 -.283E+02   0.167E+00 0.256E+00 -.352E+00
   0.364E+01 -.560E+01 0.275E+02   -.394E+01 0.537E+01 -.269E+02   0.219E+00 0.171E+00 -.391E+00
   0.691E+01 -.715E+01 0.238E+02   -.716E+01 0.686E+01 -.233E+02   0.185E+00 0.216E+00 -.344E+00
   -.142E+02 -.132E+02 0.355E+02   0.133E+02 0.127E+02 -.348E+02   0.599E+00 0.396E+00 -.488E+00
   0.254E+01 -.868E+00 0.182E+02   -.293E+01 0.670E+00 -.179E+02   0.285E+00 0.145E+00 -.189E+00
   -.555E+01 0.149E+02 -.289E+02   0.563E+01 -.143E+02 0.283E+02   -.578E-01 -.480E+00 0.462E+00
   -.679E+01 0.428E+01 -.203E+02   0.699E+01 -.402E+01 0.201E+02   -.140E+00 -.191E+00 0.202E+00
   -.556E+00 -.148E+02 -.381E+02   0.987E+00 0.141E+02 0.370E+02   -.318E+00 0.480E+00 0.790E+00
   -.428E+01 0.530E+01 -.255E+02   0.461E+01 -.505E+01 0.251E+02   -.240E+00 -.187E+00 0.339E+00
   -.316E+01 0.906E+01 -.264E+02   0.360E+01 -.863E+01 0.258E+02   -.321E+00 -.319E+00 0.440E+00
   -.557E+01 0.203E+01 -.324E+02   0.606E+01 -.204E+01 0.324E+02   -.362E+00 0.644E-02 0.157E-01
   -.355E+01 0.555E+01 -.276E+02   0.391E+01 -.533E+01 0.269E+02   -.266E+00 -.165E+00 0.496E+00
   -.462E+01 0.420E+01 -.277E+02   0.489E+01 -.392E+01 0.273E+02   -.201E+00 -.207E+00 0.322E+00
   -.138E+02 -.164E+01 -.465E+01   0.130E+02 0.143E+01 0.394E+01   0.916E+00 0.236E+00 0.735E+00
   -.107E+02 -.705E+01 -.696E+01   0.997E+01 0.634E+01 0.623E+01   0.790E+00 0.772E+00 0.767E+00
   -.119E+02 -.790E+01 -.524E+01   0.112E+02 0.714E+01 0.440E+01   0.747E+00 0.819E+00 0.868E+00
   -.119E+02 -.882E+01 -.404E+01   0.114E+02 0.822E+01 0.335E+01   0.554E+00 0.661E+00 0.704E+00
   -.116E+02 -.587E+01 -.724E+01   0.108E+02 0.526E+01 0.638E+01   0.792E+00 0.668E+00 0.898E+00
   -.127E+02 -.531E+01 -.540E+01   0.120E+02 0.469E+01 0.466E+01   0.829E+00 0.672E+00 0.765E+00
   -.112E+02 -.834E+01 -.608E+01   0.105E+02 0.770E+01 0.527E+01   0.784E+00 0.701E+00 0.842E+00
   0.121E+02 0.778E+01 0.589E+01   -.113E+02 -.717E+01 -.514E+01   -.798E+00 -.664E+00 -.786E+00
   0.128E+02 0.495E+01 0.525E+01   -.121E+02 -.439E+01 -.446E+01   -.785E+00 -.617E+00 -.810E+00
   0.162E+02 0.920E+01 0.651E+01   -.157E+02 -.739E+01 -.719E+01   -.524E+00 -.194E+01 0.720E+00
   0.119E+02 0.816E+01 0.604E+01   -.112E+02 -.759E+01 -.499E+01   -.742E+00 -.622E+00 -.108E+01
   0.111E+02 0.691E+01 0.411E+01   -.102E+02 -.619E+01 -.346E+01   -.888E+00 -.777E+00 -.659E+00
   0.101E+02 0.187E+01 0.213E+01   -.940E+01 -.125E+01 -.124E+01   -.736E+00 -.674E+00 -.921E+00
   0.123E+02 0.697E+01 0.737E+01   -.114E+02 -.620E+01 -.668E+01   -.976E+00 -.829E+00 -.711E+00
   0.130E+02 0.978E+01 0.242E+01   -.121E+02 -.929E+01 -.150E+01   -.960E+00 -.539E+00 -.958E+00
   -.188E+02 -.146E+02 -.173E+02   0.210E+02 0.148E+02 0.169E+02   -.209E+01 -.133E+00 0.400E+00
   -.167E+02 -.170E+02 -.216E+02   0.190E+02 0.177E+02 0.209E+02   -.224E+01 -.699E+00 0.712E+00
   -.219E+02 -.131E+02 -.127E+02   0.244E+02 0.129E+02 0.119E+02   -.243E+01 0.161E+00 0.823E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.606E+01 0.187E+02   -.238E+01 -.932E-01 0.229E-01
   -.175E+02 -.107E+02 -.187E+02   0.195E+02 0.109E+02 0.180E+02   -.199E+01 -.206E+00 0.636E+00
   -.194E+02 -.139E+02 -.169E+02   0.216E+02 0.144E+02 0.166E+02   -.216E+01 -.445E+00 0.344E+00
   -.195E+02 -.113E+02 -.166E+02   0.212E+02 0.116E+02 0.160E+02   -.166E+01 -.264E+00 0.544E+00
   -.186E+02 -.976E+01 -.200E+02   0.208E+02 0.998E+01 0.197E+02   -.213E+01 -.225E+00 0.369E+00
   0.256E+02 0.132E+02 0.211E+02   -.294E+02 -.123E+02 -.197E+02   0.367E+01 -.865E+00 -.136E+01
   0.198E+02 0.139E+02 0.188E+02   -.219E+02 -.141E+02 -.182E+02   0.207E+01 0.247E+00 -.649E+00
   0.197E+02 0.120E+02 0.184E+02   -.218E+02 -.128E+02 -.176E+02   0.213E+01 0.762E+00 -.807E+00
   0.197E+02 0.104E+02 0.179E+02   -.217E+02 -.109E+02 -.175E+02   0.201E+01 0.409E+00 -.405E+00
   0.217E+01 0.994E+01 0.190E+02   -.334E+01 -.102E+02 -.182E+02   0.116E+01 0.309E+00 -.765E+00
   0.183E+02 0.128E+02 0.177E+02   -.205E+02 -.132E+02 -.172E+02   0.209E+01 0.433E+00 -.513E+00
   0.177E+02 0.120E+02 0.170E+02   -.198E+02 -.123E+02 -.164E+02   0.203E+01 0.264E+00 -.599E+00
   0.176E+02 0.111E+02 0.178E+02   -.198E+02 -.113E+02 -.173E+02   0.214E+01 0.247E+00 -.475E+00
   -.665E+01 0.750E+01 -.212E+02   0.923E+01 -.734E+01 0.186E+02   -.253E+01 -.153E+00 0.258E+01
   0.240E+01 0.275E+01 -.368E+02   -.750E+00 -.299E+01 0.355E+02   -.165E+01 0.244E+00 0.134E+01
   -.831E+01 0.103E+02 -.230E+02   0.106E+02 -.103E+02 0.204E+02   -.226E+01 -.667E-01 0.261E+01
   -.858E+01 0.809E+01 -.288E+02   0.109E+02 -.820E+01 0.260E+02   -.225E+01 0.117E+00 0.283E+01
   -.764E+01 0.961E+01 -.257E+02   0.991E+01 -.943E+01 0.231E+02   -.225E+01 -.171E+00 0.255E+01
   -.122E+02 0.595E+01 -.285E+02   0.143E+02 -.583E+01 0.258E+02   -.211E+01 -.132E+00 0.269E+01
   -.868E+01 0.832E+01 -.249E+02   0.110E+02 -.825E+01 0.222E+02   -.234E+01 -.763E-01 0.261E+01
   -.862E+01 0.114E+02 -.251E+02   0.109E+02 -.113E+02 0.225E+02   -.229E+01 -.109E+00 0.250E+01
   0.120E+02 -.123E+02 0.276E+02   -.145E+02 0.126E+02 -.247E+02   0.237E+01 -.244E+00 -.278E+01
   0.825E+01 -.977E+01 0.237E+02   -.106E+02 0.971E+01 -.212E+02   0.236E+01 0.670E-01 -.246E+01
   0.741E+01 -.585E+01 0.281E+02   -.100E+02 0.428E+01 -.241E+02   0.257E+01 0.155E+01 -.397E+01
   0.776E+01 -.873E+01 0.268E+02   -.100E+02 0.854E+01 -.247E+02   0.221E+01 0.189E+00 -.210E+01
   0.229E+01 -.169E+02 0.247E+02   -.451E+01 0.169E+02 -.220E+02   0.220E+01 0.660E-01 -.260E+01
   0.728E+01 -.103E+02 0.224E+02   -.966E+01 0.101E+02 -.198E+02   0.234E+01 0.155E+00 -.259E+01
   0.475E+01 -.630E+01 0.245E+02   -.698E+01 0.595E+01 -.220E+02   0.224E+01 0.343E+00 -.254E+01
   0.739E+01 -.955E+01 0.251E+02   -.969E+01 0.930E+01 -.227E+02   0.226E+01 0.250E+00 -.246E+01
   0.221E+01 -.209E+02 0.606E+01   -.537E+01 0.199E+02 -.530E+01   0.311E+01 0.106E+01 -.771E+00
   0.168E+00 -.915E+01 -.132E+02   -.357E+01 0.721E+01 0.158E+02   0.335E+01 0.192E+01 -.255E+01
   0.315E+01 -.150E+02 -.112E+02   -.620E+01 0.131E+02 0.130E+02   0.301E+01 0.190E+01 -.173E+01
   0.102E+01 -.179E+02 -.132E+02   -.442E+01 0.158E+02 0.153E+02   0.334E+01 0.207E+01 -.203E+01
   -.711E+00 -.177E+02 -.115E+02   -.258E+01 0.158E+02 0.134E+02   0.323E+01 0.193E+01 -.183E+01
   0.163E+01 -.152E+02 -.135E+02   -.471E+01 0.134E+02 0.157E+02   0.303E+01 0.183E+01 -.213E+01
   -.260E+00 -.156E+02 -.109E+02   -.312E+01 0.136E+02 0.129E+02   0.333E+01 0.193E+01 -.191E+01
   0.140E+01 -.167E+02 -.135E+02   -.454E+01 0.148E+02 0.154E+02   0.310E+01 0.187E+01 -.191E+01
   0.108E+01 0.156E+02 0.118E+02   0.215E+01 -.137E+02 -.138E+02   -.318E+01 -.187E+01 0.194E+01
   -.172E+01 0.141E+02 0.120E+02   0.492E+01 -.121E+02 -.139E+02   -.313E+01 -.196E+01 0.187E+01
   0.161E+02 0.266E+02 0.179E+02   -.175E+02 -.262E+02 -.217E+02   0.134E+01 -.412E+00 0.375E+01
   -.176E+01 0.170E+02 0.114E+02   0.502E+01 -.152E+02 -.134E+02   -.321E+01 -.176E+01 0.197E+01
   -.348E+01 0.155E+02 0.124E+02   0.679E+01 -.134E+02 -.144E+02   -.324E+01 -.204E+01 0.196E+01
   -.138E+01 0.136E+02 0.950E+01   0.463E+01 -.117E+02 -.114E+02   -.321E+01 -.190E+01 0.185E+01
   -.508E+01 0.184E+02 0.176E+02   0.833E+01 -.164E+02 -.196E+02   -.319E+01 -.205E+01 0.191E+01
   -.243E+00 0.184E+02 0.120E+02   0.339E+01 -.164E+02 -.138E+02   -.309E+01 -.197E+01 0.178E+01
   0.633E+02 0.691E+02 -.139E+02   -.770E+02 -.836E+02 0.197E+02   0.111E+02 0.118E+02 -.473E+01
   0.638E+02 0.678E+02 -.212E+02   -.764E+02 -.806E+02 0.278E+02   0.102E+02 0.104E+02 -.534E+01
   0.641E+02 0.656E+02 -.196E+02   -.771E+02 -.783E+02 0.260E+02   0.105E+02 0.103E+02 -.520E+01
   0.654E+02 0.609E+02 -.190E+02   -.782E+02 -.736E+02 0.254E+02   0.103E+02 0.103E+02 -.522E+01
   -.174E+02 0.109E+03 -.361E+02   0.522E+01 -.124E+03 0.425E+02   0.997E+01 0.128E+02 -.521E+01
   0.635E+02 0.695E+02 -.193E+02   -.760E+02 -.827E+02 0.261E+02   0.101E+02 0.107E+02 -.554E+01
   0.645E+02 0.610E+02 -.247E+02   -.772E+02 -.735E+02 0.314E+02   0.103E+02 0.101E+02 -.543E+01
   0.639E+02 0.627E+02 -.204E+02   -.766E+02 -.754E+02 0.273E+02   0.103E+02 0.103E+02 -.562E+01
   -.657E+02 -.665E+02 0.175E+02   0.787E+02 0.794E+02 -.239E+02   -.105E+02 -.105E+02 0.521E+01
   -.644E+02 -.721E+02 0.160E+02   0.776E+02 0.844E+02 -.228E+02   -.106E+02 -.100E+02 0.554E+01
   -.662E+02 -.661E+02 0.213E+02   0.793E+02 0.791E+02 -.272E+02   -.106E+02 -.105E+02 0.477E+01
   -.616E+02 -.528E+02 0.152E+02   0.747E+02 0.649E+02 -.220E+02   -.106E+02 -.985E+01 0.552E+01
   -.625E+02 -.595E+02 0.217E+02   0.750E+02 0.718E+02 -.284E+02   -.101E+02 -.101E+02 0.544E+01
   -.639E+02 -.678E+02 0.238E+02   0.765E+02 0.808E+02 -.310E+02   -.102E+02 -.105E+02 0.583E+01
   -.618E+02 -.638E+02 0.228E+02   0.729E+02 0.766E+02 -.293E+02   -.894E+01 -.103E+02 0.531E+01
   -.668E+02 -.634E+02 0.187E+02   0.793E+02 0.764E+02 -.253E+02   -.101E+02 -.105E+02 0.537E+01
   -.379E+02 -.496E+02 -.779E+02   0.467E+02 0.588E+02 0.935E+02   -.713E+01 -.747E+01 -.127E+02
   -.191E+02 -.488E+02 -.102E+03   0.249E+02 0.565E+02 0.121E+03   -.473E+01 -.619E+01 -.149E+02
   -.282E+02 -.458E+02 -.817E+02   0.354E+02 0.538E+02 0.977E+02   -.582E+01 -.643E+01 -.129E+02
   -.293E+02 -.513E+02 -.905E+02   0.363E+02 0.594E+02 0.107E+03   -.566E+01 -.658E+01 -.134E+02
   -.300E+02 -.468E+02 -.884E+02   0.370E+02 0.549E+02 0.104E+03   -.571E+01 -.654E+01 -.130E+02
   -.325E+02 -.475E+02 -.893E+02   0.400E+02 0.551E+02 0.106E+03   -.604E+01 -.614E+01 -.131E+02
   -.324E+02 -.495E+02 -.862E+02   0.394E+02 0.575E+02 0.102E+03   -.568E+01 -.646E+01 -.131E+02
   -.325E+02 -.443E+02 -.863E+02   0.400E+02 0.520E+02 0.102E+03   -.610E+01 -.627E+01 -.128E+02
   0.345E+02 0.476E+02 0.888E+02   -.417E+02 -.556E+02 -.105E+03   0.584E+01 0.649E+01 0.133E+02
   0.306E+02 0.435E+02 0.843E+02   -.378E+02 -.513E+02 -.100E+03   0.585E+01 0.631E+01 0.130E+02
   0.404E+02 0.581E+02 0.952E+02   -.470E+02 -.713E+02 -.108E+03   0.539E+01 0.108E+02 0.106E+02
   0.321E+02 0.476E+02 0.873E+02   -.396E+02 -.554E+02 -.104E+03   0.612E+01 0.626E+01 0.132E+02
   0.253E+02 0.420E+02 0.875E+02   -.326E+02 -.497E+02 -.103E+03   0.590E+01 0.623E+01 0.129E+02
   0.306E+02 0.423E+02 0.802E+02   -.378E+02 -.500E+02 -.959E+02   0.588E+01 0.628E+01 0.128E+02
   0.249E+02 0.491E+02 0.925E+02   -.322E+02 -.572E+02 -.108E+03   0.592E+01 0.653E+01 0.128E+02
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 -----------------------------------------------------------------------------------------------
   0.465E+00 -.104E+01 0.563E+01   0.338E-12 0.288E-12 0.644E-12   0.279E+00 0.300E+00 -.493E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60982      2.75384      4.93012         0.000765      0.002830     -0.002926
      1.61502     -1.00536     11.89638        -0.000069      0.001128      0.001739
      2.01634     10.03796      4.98201         0.002892      0.001241     -0.001601
     -0.17225      6.50496     11.86838        -0.001149     -0.000460      0.001646
     10.92019      2.64673      4.97584        -0.000052     -0.002426      0.002553
      8.94953     -1.00298     11.84979        -0.000800      0.000312     -0.001719
      9.00498     10.07397      5.01897        -0.002826     -0.001649      0.000856
      7.11755      6.52889     11.79887        -0.000486     -0.001269     -0.000272
     -0.10106      1.27854      1.86894         0.001145      0.001509      0.001421
     -2.08440     -2.46170      8.83705         0.001410      0.001615      0.002287
     -1.86252      8.61399      1.82827        -0.001357      0.000249     -0.001263
     -3.85213      5.08296      8.78728         0.001831      0.000381      0.000621
      7.30406      1.25258      1.88937         0.001225      0.000345      0.000118
      5.32973     -2.47719      8.89090        -0.001679     -0.000525      0.000424
      5.47609      8.72826      1.87600         0.000831     -0.001773      0.000893
      3.47610      5.08400      8.79556        -0.000674     -0.000548      0.000961
      1.87215     -5.24837     12.33905         0.000148      0.003931     -0.000048
      2.03285      5.94609      5.46491         0.000474      0.003505      0.006956
      0.05413      2.30053     12.34120        -0.002961      0.000895     -0.007450
     11.16650     -1.59401      5.45686        -0.001791      0.002713     -0.006451
      9.17952     -5.23390     12.34162        -0.001180     -0.002321     -0.000372
      9.35924      5.93363      5.46010         0.000980     -0.004178     -0.006923
      7.37718      2.28628     12.34014         0.003548      0.002009     -0.002219
     -0.29417      5.43652      1.40924        -0.004442     -0.000943     -0.007014
     -2.27809      1.81356      8.30085         0.000975      0.001398      0.001846
     -2.11344     13.01738      1.36279         0.001640     -0.010706     -0.005716
     -4.09487      9.29995      8.31339         0.000523      0.004740      0.008887
      7.02300      5.43899      1.42455        -0.006434      0.005861      0.008489
      5.04502      1.78342      8.30172        -0.003146     -0.002634     -0.000436
      5.22471     12.95639      1.41579        -0.004099      0.008101      0.002425
      3.23983      9.32233      8.29448         0.000937     -0.002489      0.001940
      3.83250      5.41022      1.16463         0.008901      0.011604     -0.007904
      1.84785      1.77271      8.05195         0.000388      0.004194      0.003445
      2.02341     12.90150      1.17858        -0.004656      0.008828      0.007017
      0.03815      9.30402      8.02260        -0.011223     -0.004889     -0.003494
     11.15897      5.38635      1.17368        -0.010430     -0.013222      0.001400
      9.18534      1.74411      8.06411         0.016882      0.003144     -0.005056
      9.34130     12.91183      1.16858         0.000338     -0.009341     -0.001370
      7.36617      9.24690      8.07435         0.010953     -0.000437     -0.007914
     -0.32056     -1.49592      5.75689        -0.009731      0.011995      0.008873
     -2.27351     -5.17078     12.56407         0.008907      0.004365     -0.009128
     -2.09475      5.97817      5.70566        -0.016544      0.004690      0.001437
     -4.07722      2.33371     12.58196        -0.008695     -0.004184      0.000073
      7.12670     -1.53739      5.71520         0.002148      0.005739     -0.005507
      5.05498     -5.18175     12.58479        -0.000157      0.004096     -0.002467
      5.22862      5.98364      5.71576         0.017312     -0.014312     -0.002663
      3.24616      2.34342     12.58549        -0.006155     -0.002154      0.003073
      3.78547      2.45185      1.03597         0.012626      0.001767      0.010790
      1.71862     -1.22487      8.03828        -0.008290     -0.000826     -0.007170
      1.96620      9.92961      1.07417         0.009383      0.000645     -0.025454
     -0.02072      6.30042      7.94946        -0.011828      0.004860      0.004784
     11.10508      2.40648      1.07893        -0.015412      0.011376      0.009291
      9.16095     -1.23752      7.97610         0.018769     -0.009841     -0.007076
      9.30646      9.92729      1.07608        -0.005113     -0.003602      0.002940
      7.31698      6.27056      7.95586         0.005696     -0.002199      0.004798
     -0.23030      1.47296      5.80920        -0.055611     -0.009573      0.019331
     -2.21791     -2.19324     12.67210         0.023041      0.004075     -0.019600
     -2.05961      8.95222      5.82036         0.000005     -0.001716      0.003657
     -4.01504      5.31216     12.67305        -0.006776      0.000616     -0.005304
      7.08793      1.44172      5.81586         0.006322      0.013477     -0.010651
      5.09903     -2.20231     12.69069        -0.001502     -0.007353      0.000073
      5.29866      8.96294      5.81151         0.032413      0.000967     -0.039021
      3.29233      5.32343     12.67496        -0.008212      0.002144      0.006455
      3.62570     -0.15272      2.66336         0.006139      0.008317     -0.006458
      1.63641     -3.85046      9.63398        -0.006162      0.009372     -0.001272
      1.82851      7.31717      2.73504         0.009466      0.003241     -0.009217
     -0.14886      3.69722      9.61886        -0.003377     -0.002151      0.002454
     10.95378     -0.20600      2.74299        -0.006126      0.001936      0.014761
      8.97541     -3.85311      9.62986         0.005610     -0.008267      0.006906
      9.16382      7.31272      2.73881        -0.004801     -0.000219      0.006984
      7.18054      3.65788      9.62285         0.007630      0.000563      0.004372
     -0.09072      4.07036      4.13337        -0.002873     -0.008630      0.002023
     -2.07373      0.42273     11.01506         0.015365      0.010807     -0.018543
     -2.06779     11.52648      4.10170        -0.000141      0.018923      0.005130
     -3.87216      7.92570     11.02156         0.002936     -0.001296     -0.001045
      7.22191      4.05836      4.14837         0.014976      0.005110     -0.006617
      5.23938      0.41333     11.02377        -0.008913     -0.001630      0.005473
      5.47972     11.56262      4.12152         0.003605     -0.000881      0.007542
      3.44804      7.93643     11.01192         0.005086     -0.000805      0.002402
     -1.82175     -1.98491      5.84119         0.002256     -0.001856     -0.006294
     -3.79811     -5.61637     12.71018         0.003493      0.000171      0.000372
     -3.62200      5.54550      5.83368         0.010384      0.000715      0.000647
     -5.60476      1.89519     12.71926         0.001739     -0.001526     -0.003234
      5.60352     -2.03444      5.86129         0.006758      0.003052     -0.001128
      3.53417     -5.64000     12.72796         0.001218     -0.002907     -0.005656
      3.69848      5.55167      5.84959        -0.005487      0.001337      0.000750
      1.71889      1.90687     12.73540         0.007652      0.000667      0.002738
      5.36008      5.84936      1.03647        -0.003869     -0.002864      0.002154
      3.38110      2.18070      7.91361        -0.001929      0.000020     -0.003896
      3.54802     13.34297      1.06302         0.003047     -0.000923      0.000268
      1.57321      9.71640      7.88521         0.002263      0.002072     -0.002049
     12.68679      5.82859      1.03270         0.010736      0.001616      0.000712
     10.70609      2.19826      7.90687        -0.008418     -0.001202      0.000180
     10.86903     13.35882      1.02904        -0.007902      0.001260     -0.000356
      8.89140      9.69156      7.93339        -0.010065     -0.006969      0.002235
      3.92952      1.38943      2.25515         0.000624     -0.010643     -0.000056
      1.82984     -2.25544      9.27304        -0.001317      0.001290      0.002061
      2.09107      8.88565      2.31276        -0.000255     -0.016820      0.009101
      0.10339      5.27185      9.20180        -0.001463      0.004692     -0.004124
     11.21891      1.35976      2.31737         0.004640      0.000044     -0.002622
      9.26986     -2.29003      9.20699         0.001701     -0.003039     -0.001348
      9.42438      8.88230      2.31602         0.001868      0.000911     -0.001881
      7.44868      5.22033      9.18685         0.001475      0.000861      0.000139
     -0.35211      2.50348      4.56302         0.003546      0.014842     -0.006859
     -2.33906     -1.14446     11.43774        -0.001819     -0.019268      0.015267
     -2.23404     10.00120      4.56097        -0.001195     -0.003252      0.000665
     -4.14342      6.36124     11.44471        -0.000651     -0.005440      0.004157
      6.95884      2.49203      4.58321        -0.001939     -0.013081      0.010212
      4.97614     -1.15217     11.45649        -0.003429      0.003091      0.000628
      5.18613     10.00587      4.56619        -0.002598     -0.012682      0.009129
      3.18136      6.37001     11.43699        -0.001915      0.000670      0.002252
      5.04994      2.37999      0.09020         0.009628     -0.001408     -0.012094
      2.98240     -1.40692      7.07270        -0.007466      0.001074      0.002996
      3.22448      9.87419      0.11089        -0.016955      0.004303      0.012724
      1.23894      6.22374      6.98841         0.007134      0.002601     -0.008285
     12.36828      2.32152      0.12164         0.010666     -0.000583     -0.009488
     10.40331     -1.33117      6.99621        -0.002459     -0.003100      0.005380
     10.57451      9.84807      0.12445         0.001777     -0.001116     -0.001535
      8.57163      6.21143      6.98716        -0.003905     -0.000447      0.005789
     -1.48621      1.54571      6.77232         0.023719     -0.002839     -0.018938
     -3.47360     -2.12270     13.63859        -0.010517     -0.000035      0.008418
     -3.31175      9.03685      6.77689         0.001745      0.002046     -0.007256
     -5.27933      5.38434     13.63228        -0.001248      0.004598      0.004283
      5.81370      1.47418      6.76429        -0.005517     -0.001423      0.004898
      3.84184     -2.13426     13.65460         0.007219     -0.002434     -0.006559
      4.02985      9.05906      6.76043        -0.025609      0.002268      0.024905
      2.02948      5.40583     13.63370         0.002512     -0.001021     -0.005264
      4.83623     -1.09483      2.13367         0.000817     -0.004903      0.000762
      2.88547     -4.65862      8.95823         0.008151     -0.002104     -0.005633
      3.06033      6.45664      2.11057        -0.009591      0.000122      0.006324
      1.08599      2.84259      8.97826         0.008633     -0.001919     -0.008737
     12.18472     -1.07749      2.12379         0.006877     -0.005354     -0.001156
     10.19755     -4.73914      9.01589        -0.008434     -0.004048      0.009630
     10.39941      6.44681      2.11918         0.004012     -0.001941     -0.001086
      8.41606      2.78378      9.01860        -0.006748      0.002143      0.010393
     -1.32138      4.94093      4.75229         0.006858     -0.002806     -0.007485
     -3.30787      1.28348     11.64027        -0.009155      0.008335      0.004858
      0.50429     -2.55293      4.83273         0.018621     -0.015106     -0.011396
     -5.10141      8.80707     11.63036        -0.007794      0.012291      0.000287
      5.98856      4.92515      4.77056        -0.013863      0.011136      0.012654
      4.01018      1.28862     11.63982        -0.000711      0.001376     -0.001304
      4.27845     12.46134      4.75733        -0.001207      0.000726      0.002845
      2.22405      8.81093     11.63513         0.006775      0.002466     -0.004639
      3.65790     -0.15419      4.27755        -0.001835     -0.000788      0.001144
      1.74995     -3.92399     11.22123         0.005069     -0.001331      0.006628
      1.91725      7.27471      4.33514         0.000066      0.001790      0.004152
     -0.05617      3.63275     11.21547         0.003787      0.000829      0.004612
     11.03463     -0.26027      4.34196        -0.000350     -0.005267      0.003139
      9.04328     -3.89763     11.22730        -0.000717     -0.000076     -0.004447
      9.24542      7.26775      4.33837         0.000530     -0.001875     -0.002580
      7.25016      3.62057     11.22192        -0.005987     -0.002389      0.000280
     -0.17109      4.10922      2.53510         0.001044      0.000720      0.005805
     -2.15459      0.47754      9.41696         0.003470     -0.002202      0.006245
     -1.95906     11.69530      2.54244        -0.001013      0.006123      0.000992
     -3.95139      7.96679      9.42341         0.003749     -0.001504     -0.008646
      7.13404      4.10643      2.54992         0.000242     -0.002210      0.006434
      5.15405      0.44967      9.42351        -0.001771      0.002216     -0.005947
      5.37497     11.61307      2.52708        -0.000243      0.000959     -0.004135
      3.35826      7.99120      9.41323        -0.000958     -0.000190     -0.006909
      3.66901      3.90432      1.75370        -0.001782     -0.009397      0.003309
      1.66829      0.26812      8.65518        -0.000273      0.005821     -0.001234
      1.84286     11.39906      1.77277        -0.002067     -0.007895      0.004329
     -0.15255      7.79453      8.58848        -0.000366      0.009477     -0.003706
     11.00206      3.87964      1.76363         0.003182      0.005144     -0.001928
      9.05341      0.23402      8.65470         0.001181      0.001667      0.001740
      9.21043     11.40308      1.76176         0.002991      0.006566     -0.000255
      7.20365      7.73851      8.65341         0.000655     -0.012186     -0.000952
     -0.12570     -0.01408      5.14201         0.001296      0.000030     -0.003835
     -2.11416     -3.66258     11.97539         0.000715     -0.004564      0.001029
     -1.92248      7.49643      5.12915        -0.002367      0.003848     -0.000331
     -3.90538      3.84045     11.99553        -0.002683      0.007833      0.000893
      7.21276     -0.03076      5.12242        -0.000763     -0.012146      0.005621
      5.20483     -3.67250     11.99637         0.000122      0.002981      0.000137
      5.39579      7.49102      5.12963         0.001030      0.011752      0.004762
      3.40428      3.85000     11.99466        -0.001168     -0.001192      0.000653
      1.31454      4.53838      4.72672        -0.002893     -0.001565     -0.000284
     -0.67029      0.89149     11.61155        -0.000842      0.002219      0.002110
     -0.49639     11.95603      4.61663        -0.003452     -0.004070      0.000348
     -2.46524      8.37971     11.62071         0.004922      0.004327      0.004912
      8.62935      4.52570      4.73504        -0.005126     -0.002962     -0.004357
      6.64758      0.88034     11.60985         0.002088      0.000714     -0.000344
      6.88888     12.01428      4.71501        -0.001926     -0.000081      0.001104
      4.85830      8.39650     11.60019        -0.000997     -0.004001     -0.002645
      2.21373     -0.62480      2.10061         0.003546      0.011119      0.001465
      0.24047     -4.33009      9.03357        -0.004013     -0.004700     -0.004508
      0.42066      6.84888      2.14845        -0.003395      0.000950      0.003804
     -1.55330      3.22387      9.02909         0.000577     -0.000589      0.001866
      9.54749     -0.67333      2.15317        -0.003147     -0.006935     -0.003038
      7.56712     -4.30257      9.02389        -0.006817     -0.003836     -0.000198
      7.75751      6.84517      2.15146        -0.002591     -0.004323     -0.003167
      5.78051      3.18877      9.01813         0.003772      0.001817     -0.001426
      1.17429      1.77148      6.56924         0.017871      0.005164      0.009620
     -0.81800     -1.88274     13.44262        -0.007980     -0.001554     -0.001420
     -0.65823      9.36292      6.53627         0.000551      0.003939      0.004195
     -2.62633      5.62968     13.45896        -0.000345     -0.001059      0.003720
      8.47733      1.75514      6.59523        -0.006791      0.001191     -0.000439
      6.50081     -1.89542     13.45641         0.000224      0.003109      0.004248
      6.69068      9.27189      6.58877         0.000670      0.001377      0.008102
      4.68803      5.63002     13.45262         0.001978      0.001039      0.006391
      2.38482      2.12595      0.28364        -0.014378     -0.001178     -0.016668
      0.34062     -1.52908      7.23799        -0.001690      0.002683      0.001721
      0.56609      9.61541      0.30898         0.001055      0.000052      0.001243
     -1.41538      5.96219      7.18335         0.004505      0.000240      0.001848
      9.70761      2.10400      0.30544         0.011755      0.001327      0.007270
      7.76621     -1.54485      7.20144        -0.002697     -0.006924     -0.001328
      7.90964      9.62657      0.30286         0.001776      0.000565     -0.002172
      5.91413      5.96179      7.19261        -0.005879     -0.003767     -0.005919
      3.91496     -1.43771      5.52257        -0.006580      0.005264     -0.005714
 -----------------------------------------------------------------------------------
    total drift:                                0.042303     -0.032930     -0.056497


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78296264 eV

  energy  without entropy=    -2095.78296264  energy(sigma->0) =    -2095.78296264

 d Force = 0.1016904E-04[-0.341E-03, 0.362E-03]  d Energy = 0.8665172E-05 0.150E-05
 d Force =-0.7894098E-01[-0.802E-01,-0.777E-01]  d Ewald  =-0.7894051E-01-0.474E-06


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


    POTLOK:  cpu time      2.8794: real time      2.8921


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.146E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1381
 eigenvalue spectrum of G is  0.1381  0.1381


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


    WAVPRE:  cpu time      0.0206: real time      0.1418
    FEWALD:  cpu time      0.0114: real time      0.0115

 real space projection operators:
  total allocation   :      20742.88 KBytes
  max/ min on nodes  :       1240.68        469.34

    ORTHCH:  cpu time      0.5707: real time      0.5735
    POTLOK:  cpu time      2.8757: real time      2.8887
    EDDIAG:  cpu time    268.2213: real time    269.5576
    CHARGE:  cpu time      0.1676: real time      0.1684
 writing wavefunctions
     LOOP+:  cpu time   6476.3508: real time   6535.6885


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




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


    POTLOK:  cpu time      4.3962: real time      4.4214
    SETDIJ:  cpu time      2.9426: real time      2.9587
    TRIAL :  cpu time    275.0305: real time    276.4504
    CORREC:  cpu time    274.0240: real time    275.3047
    CHARGE:  cpu time      0.1677: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time    556.5742: real time    559.3170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1723719E-02  (-0.1557719E-02)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062795 magnetization       3.3696526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.60312458
  -exchange      EXHF   =      4801.88345172
  -V(xc)+E(xc)   XCENC  =      1967.18025688
  PAW double counting   =    318934.47340989  -318056.94549910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.25065227
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78123828 eV

  energy without entropy =    -2095.78123828  energy(sigma->0) =    -2095.78123828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1854: real time      0.1864
    SETDIJ:  cpu time      2.6849: real time      2.6961
    TRIAL :  cpu time    273.4537: real time    274.7500
    CORREC:  cpu time    294.8984: real time    298.7683
    CHARGE:  cpu time      0.1685: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time    571.4023: real time    576.5826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1557521E-02  (-0.2686950E-03)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062325 magnetization       3.3696847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.66640304
  -exchange      EXHF   =      4801.88465190
  -V(xc)+E(xc)   XCENC  =      1967.18105536
  PAW double counting   =    318933.90964497  -318056.38188617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.19077801
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78279580 eV

  energy without entropy =    -2095.78279580  energy(sigma->0) =    -2095.78279580
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1845: real time      0.1855
    SETDIJ:  cpu time      2.6876: real time      2.6991
    TRIAL :  cpu time    276.3001: real time    279.8550
    CORREC:  cpu time    279.3522: real time    281.8882
    CHARGE:  cpu time      0.1686: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time    558.6945: real time    564.8045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2686951E-03  (-0.5464968E-04)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062509 magnetization       3.3696742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.65566677
  -exchange      EXHF   =      4801.88473979
  -V(xc)+E(xc)   XCENC  =      1967.18088589
  PAW double counting   =    318937.54287600  -318060.01496812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20185047
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78306449 eV

  energy without entropy =    -2095.78306449  energy(sigma->0) =    -2095.78306449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1858: real time      0.1868
    SETDIJ:  cpu time      2.6832: real time      2.6943
    TRIAL :  cpu time    276.2244: real time    277.6211
    CORREC:  cpu time    277.6775: real time    279.0999
    CHARGE:  cpu time      0.1671: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time    556.9393: real time    559.7825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5463711E-04  (-0.1223026E-04)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062624 magnetization       3.3696625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.64899166
  -exchange      EXHF   =      4801.88460923
  -V(xc)+E(xc)   XCENC  =      1967.18072975
  PAW double counting   =    318938.28626793  -318060.75823583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20841773
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78311913 eV

  energy without entropy =    -2095.78311913  energy(sigma->0) =    -2095.78311913
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1853: real time      0.1863
    SETDIJ:  cpu time      2.6844: real time      2.6957
    TRIAL :  cpu time    336.7668: real time    345.1347
    CORREC:  cpu time    315.5969: real time    323.1079
    CHARGE:  cpu time      0.1656: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time    655.4004: real time    671.2985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223081E-04  (-0.3807507E-05)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062720 magnetization       3.3696586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.65646631
  -exchange      EXHF   =      4801.88530432
  -V(xc)+E(xc)   XCENC  =      1967.18100817
  PAW double counting   =    318937.91096923  -318060.38271717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20214879
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78313136 eV

  energy without entropy =    -2095.78313136  energy(sigma->0) =    -2095.78313136
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1849: real time      0.1858
    SETDIJ:  cpu time      2.6869: real time      2.6976
    TRIAL :  cpu time    273.9678: real time    275.2669
    CORREC:  cpu time    291.7538: real time    293.1837
    CHARGE:  cpu time      0.1647: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time    568.7593: real time    571.5101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3808011E-05  (-0.1331556E-05)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062747 magnetization       3.3696587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.65748422
  -exchange      EXHF   =      4801.88542741
  -V(xc)+E(xc)   XCENC  =      1967.18103866
  PAW double counting   =    318937.59722298  -318060.06897690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20128229
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78313517 eV

  energy without entropy =    -2095.78313517  energy(sigma->0) =    -2095.78313517
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1856: real time      0.1865
    SETDIJ:  cpu time      2.6888: real time      2.6995
    TRIAL :  cpu time    273.6006: real time    276.4304
    CORREC:  cpu time    357.1160: real time    358.9455
    CHARGE:  cpu time      1.1346: real time      1.1402
    --------------------------------------------
      LOOP:  cpu time    634.7329: real time    639.4104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331064E-05  (-0.5307594E-06)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062745 magnetization       3.3696580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.65622207
  -exchange      EXHF   =      4801.88535711
  -V(xc)+E(xc)   XCENC  =      1967.18098813
  PAW double counting   =    318937.58807201  -318060.05985350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20239737
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78313650 eV

  energy without entropy =    -2095.78313650  energy(sigma->0) =    -2095.78313650
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1953: real time      0.1963
    SETDIJ:  cpu time      2.6759: real time      2.6866
    TRIAL :  cpu time    276.0667: real time    277.4930
    CORREC:  cpu time    276.9635: real time    278.3386
    EDDIAG:  cpu time    281.1024: real time    282.4980
    CHARGE:  cpu time      0.1713: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time    837.2443: real time    841.4636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5303318E-06  (-0.2393810E-06)
 number of electron    1124.0000012 magnetization       4.0000004
 augmentation part      142.0062755 magnetization       3.3696568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.29679991
  -Hartree energ DENC   =    -27090.65596888
  -exchange      EXHF   =      4801.88540448
  -V(xc)+E(xc)   XCENC  =      1967.18097806
  PAW double counting   =    318937.69442322  -318060.16617968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20266976
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78313703 eV

  energy without entropy =    -2095.78313703  energy(sigma->0) =    -2095.78313703
  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  -5.2348       2  -5.0752       3  -5.3682       4  -5.0957       5  -5.1287
       6  -5.1131       7  -5.2159       8  -5.1520       9  -5.1610      10  -5.1620
      11  -5.3185      12  -5.0888      13  -5.1504      14  -5.2547      15  -5.1178
      16  -5.1269      17 -70.6342      18 -70.7498      19 -70.6931      20 -70.7621
      21 -70.7041      22 -70.7090      23 -70.6916      24 -70.7342      25 -70.6875
      26 -71.1368      27 -70.7644      28 -70.6975      29 -70.7265      30 -70.7503
      31 -70.8132      32 -81.9532      33 -82.0392      34 -82.0795      35 -82.1361
      36 -81.9648      37 -81.9578      38 -82.0198      39 -82.0066      40 -82.3278
      41 -81.9627      42 -82.0273      43 -81.9490      44 -82.1598      45 -81.9400
      46 -81.9814      47 -81.9328      48 -81.9552      49 -82.2508      50 -81.9832
      51 -81.9916      52 -81.9477      53 -81.9771      54 -81.9638      55 -81.9455
      56 -82.0230      57 -81.9411      58 -82.3425      59 -82.0100      60 -82.0329
      61 -81.9271      62 -82.0457      63 -81.9385      64 -81.9594      65 -81.6657
      66 -81.6547      67 -81.6146      68 -81.6219      69 -81.6476      70 -81.6166
      71 -81.5848      72 -81.6468      73 -81.5605      74 -83.0280      75 -81.6119
      76 -81.6263      77 -81.5928      78 -81.7041      79 -81.5983      80 -63.5812
      81 -63.3889      82 -63.4151      83 -63.3873      84 -64.0400      85 -63.3786
      86 -63.4237      87 -63.3528      88 -63.3843      89 -63.4293      90 -63.4528
      91 -63.5175      92 -63.4161      93 -63.3690      94 -63.5696      95 -63.4485
      96 -64.4106      97 -64.3766      98 -64.2665      99 -64.2234     100 -64.2220
     101 -64.2615     102 -64.2320     103 -64.2027     104 -64.2678     105 -64.1860
     106 -65.1538     107 -64.2382     108 -64.2548     109 -64.2036     110 -64.3397
     111 -64.2013     112 -63.3021     113 -64.1007     114 -63.3046     115 -63.3228
     116 -63.3048     117 -63.3547     118 -63.3065     119 -63.2953     120 -63.3267
     121 -63.2984     122 -63.5201     123 -63.4686     124 -63.3837     125 -63.2663
     126 -63.4197     127 -63.2930     128 -64.3784     129 -64.2228     130 -64.1291
     131 -64.1397     132 -64.1335     133 -64.1515     134 -64.1204     135 -64.0839
     136 -64.1516     137 -64.0711     138 -65.0613     139 -64.1117     140 -64.1298
     141 -64.0766     142 -64.2814     143 -64.0877     144 -63.9451     145 -63.0762
     146 -63.1538     147 -63.0539     148 -63.1098     149 -63.0768     150 -63.0955
     151 -63.0482     152 -63.1111     153 -63.0331     154 -64.3814     155 -63.0896
     156 -63.0772     157 -63.0768     158 -63.1502     159 -63.0925     160 -64.1356
     161 -64.3159     162 -64.1993     163 -64.1907     164 -64.1011     165 -64.1298
     166 -64.1525     167 -64.1305     168 -64.3206     169 -64.1032     170 -64.3212
     171 -64.1288     172 -64.2646     173 -64.1001     174 -64.1590     175 -64.0758
     176 -63.1138     177 -63.0196     178 -67.0943     179 -63.0756     180 -63.0732
     181 -63.0424     182 -63.1693     183 -63.0582     184 -63.4400     185 -63.1385
     186 -63.1218     187 -63.0442     188 -63.0743     189 -63.1385     190 -63.0571
     191 -63.0708     192 -64.2590     193 -64.1861     194 -64.4784     195 -64.2699
     196 -64.2268     197 -64.1680     198 -64.2912     199 -64.2063     200 -64.2127
     201 -64.5149     202 -64.2092     203 -64.2126     204 -64.1866     205 -64.3127
     206 -64.1831     207 -64.1913     208 -42.9756



 E-fermi :  -1.4504     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4504036284

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1253      1.00000
      2     -23.7592      1.00000
      3     -23.7161      1.00000
      4     -23.6947      1.00000
      5     -23.6192      1.00000
      6     -23.6065      1.00000
      7     -23.5617      1.00000
      8     -23.5331      1.00000
      9     -23.4787      1.00000
     10     -23.3398      1.00000
     11     -23.3260      1.00000
     12     -23.2817      1.00000
     13     -23.2349      1.00000
     14     -23.2101      1.00000
     15     -23.2050      1.00000
     16     -23.1918      1.00000
     17     -23.1580      1.00000
     18     -23.0893      1.00000
     19     -23.0314      1.00000
     20     -22.9906      1.00000
     21     -22.9780      1.00000
     22     -22.9576      1.00000
     23     -22.9399      1.00000
     24     -22.9302      1.00000
     25     -22.9147      1.00000
     26     -22.9064      1.00000
     27     -22.8780      1.00000
     28     -22.8593      1.00000
     29     -22.7827      1.00000
     30     -22.6040      1.00000
     31     -22.5791      1.00000
     32     -22.5448      1.00000
     33     -22.4762      1.00000
     34     -22.4664      1.00000
     35     -22.3839      1.00000
     36     -22.3599      1.00000
     37     -22.3248      1.00000
     38     -22.2982      1.00000
     39     -22.2842      1.00000
     40     -22.2717      1.00000
     41     -22.2657      1.00000
     42     -22.2598      1.00000
     43     -22.2337      1.00000
     44     -22.2220      1.00000
     45     -22.1895      1.00000
     46     -22.1186      1.00000
     47     -21.9570      1.00000
     48     -21.9040      1.00000
     49     -21.8792      1.00000
     50     -21.8588      1.00000
     51     -21.8499      1.00000
     52     -21.8433      1.00000
     53     -21.8397      1.00000
     54     -21.8000      1.00000
     55     -21.7955      1.00000
     56     -21.7773      1.00000
     57     -21.7705      1.00000
     58     -21.7642      1.00000
     59     -21.7611      1.00000
     60     -21.7562      1.00000
     61     -21.7493      1.00000
     62     -21.7488      1.00000
     63     -21.7377      1.00000
     64     -21.7331      1.00000
     65     -21.7273      1.00000
     66     -21.7186      1.00000
     67     -21.7131      1.00000
     68     -21.6587      1.00000
     69     -21.6411      1.00000
     70     -21.6085      1.00000
     71     -21.4963      1.00000
     72     -21.4818      1.00000
     73     -21.4533      1.00000
     74     -21.4122      1.00000
     75     -21.4053      1.00000
     76     -21.3770      1.00000
     77     -21.3631      1.00000
     78     -21.3454      1.00000
     79     -21.3230      1.00000
     80     -21.3162      1.00000
     81     -21.3015      1.00000
     82     -21.2925      1.00000
     83     -21.2750      1.00000
     84     -21.2610      1.00000
     85     -21.2017      1.00000
     86     -21.1672      1.00000
     87     -21.1043      1.00000
     88     -21.0863      1.00000
     89     -21.0797      1.00000
     90     -21.0716      1.00000
     91     -21.0597      1.00000
     92     -21.0474      1.00000
     93     -21.0336      1.00000
     94     -21.0034      1.00000
     95     -20.9941      1.00000
     96     -20.9839      1.00000
     97     -20.9810      1.00000
     98     -20.9617      1.00000
     99     -20.9605      1.00000
    100     -20.9415      1.00000
    101     -20.9338      1.00000
    102     -20.9270      1.00000
    103     -20.9154      1.00000
    104     -20.9050      1.00000
    105     -20.9028      1.00000
    106     -20.8938      1.00000
    107     -20.8842      1.00000
    108     -20.8712      1.00000
    109     -20.8694      1.00000
    110     -20.8663      1.00000
    111     -20.8594      1.00000
    112     -20.8552      1.00000
    113     -20.8221      1.00000
    114     -20.8139      1.00000
    115     -20.7327      1.00000
    116     -20.7177      1.00000
    117     -20.7103      1.00000
    118     -20.6910      1.00000
    119     -20.6633      1.00000
    120     -20.6552      1.00000
    121     -20.6328      1.00000
    122     -20.5471      1.00000
    123     -20.5431      1.00000
    124     -20.5303      1.00000
    125     -20.5089      1.00000
    126     -20.4948      1.00000
    127     -20.4771      1.00000
    128     -20.4547      1.00000
    129     -13.6641      1.00000
    130     -13.6128      1.00000
    131     -13.6023      1.00000
    132     -13.5970      1.00000
    133     -13.5694      1.00000
    134     -13.5368      1.00000
    135     -13.5291      1.00000
    136     -13.5202      1.00000
    137     -13.5092      1.00000
    138     -13.5047      1.00000
    139     -13.4827      1.00000
    140     -13.4767      1.00000
    141     -13.4586      1.00000
    142     -13.4495      1.00000
    143     -13.4417      1.00000
    144     -13.4392      1.00000
    145     -13.4358      1.00000
    146     -13.4348      1.00000
    147     -13.4173      1.00000
    148     -13.4162      1.00000
    149     -13.4135      1.00000
    150     -13.4079      1.00000
    151     -13.4049      1.00000
    152     -13.4041      1.00000
    153     -13.4012      1.00000
    154     -13.3992      1.00000
    155     -13.3925      1.00000
    156     -13.3801      1.00000
    157     -13.3767      1.00000
    158     -13.3761      1.00000
    159     -13.3750      1.00000
    160     -13.3744      1.00000
    161     -13.3672      1.00000
    162     -13.3654      1.00000
    163     -13.3650      1.00000
    164     -13.3547      1.00000
    165     -13.3542      1.00000
    166     -13.3509      1.00000
    167     -13.3501      1.00000
    168     -13.3424      1.00000
    169     -13.3346      1.00000
    170     -13.3330      1.00000
    171     -13.3306      1.00000
    172     -13.3225      1.00000
    173     -13.3157      1.00000
    174     -13.3014      1.00000
    175     -13.2933      1.00000
    176     -13.2827      1.00000
    177     -11.7438      1.00000
    178     -11.4731      1.00000
    179     -11.4020      1.00000
    180     -11.2891      1.00000
    181     -11.1176      1.00000
    182     -11.0488      1.00000
    183     -10.8976      1.00000
    184     -10.8795      1.00000
    185     -10.7919      1.00000
    186     -10.7484      1.00000
    187     -10.7315      1.00000
    188     -10.6731      1.00000
    189     -10.6158      1.00000
    190     -10.5961      1.00000
    191     -10.5654      1.00000
    192     -10.4710      1.00000
    193     -10.3142      1.00000
    194     -10.1881      1.00000
    195     -10.1477      1.00000
    196     -10.1034      1.00000
    197     -10.0809      1.00000
    198     -10.0108      1.00000
    199     -10.0049      1.00000
    200      -9.9519      1.00000
    201      -9.8763      1.00000
    202      -9.8347      1.00000
    203      -9.8200      1.00000
    204      -9.7589      1.00000
    205      -9.7028      1.00000
    206      -9.6066      1.00000
    207      -9.5242      1.00000
    208      -9.3721      1.00000
    209      -9.2570      1.00000
    210      -9.2309      1.00000
    211      -9.0570      1.00000
    212      -8.9741      1.00000
    213      -8.9091      1.00000
    214      -8.8619      1.00000
    215      -8.8329      1.00000
    216      -8.8145      1.00000
    217      -8.8020      1.00000
    218      -8.7764      1.00000
    219      -8.7551      1.00000
    220      -8.7529      1.00000
    221      -8.6359      1.00000
    222      -8.5555      1.00000
    223      -8.4752      1.00000
    224      -8.4049      1.00000
    225      -8.3565      1.00000
    226      -8.2345      1.00000
    227      -8.1805      1.00000
    228      -8.1627      1.00000
    229      -8.0536      1.00000
    230      -8.0239      1.00000
    231      -8.0011      1.00000
    232      -7.9707      1.00000
    233      -7.9589      1.00000
    234      -7.9206      1.00000
    235      -7.8947      1.00000
    236      -7.8895      1.00000
    237      -7.8854      1.00000
    238      -7.8428      1.00000
    239      -7.8316      1.00000
    240      -7.8151      1.00000
    241      -7.8097      1.00000
    242      -7.7854      1.00000
    243      -7.7646      1.00000
    244      -7.7356      1.00000
    245      -7.7125      1.00000
    246      -7.7026      1.00000
    247      -7.6601      1.00000
    248      -7.6521      1.00000
    249      -7.6300      1.00000
    250      -7.5735      1.00000
    251      -7.5177      1.00000
    252      -7.5068      1.00000
    253      -7.4973      1.00000
    254      -7.4713      1.00000
    255      -7.4401      1.00000
    256      -7.4334      1.00000
    257      -7.3892      1.00000
    258      -7.3465      1.00000
    259      -7.3203      1.00000
    260      -7.2904      1.00000
    261      -7.2594      1.00000
    262      -7.0684      1.00000
    263      -6.8957      1.00000
    264      -6.8499      1.00000
    265      -6.8306      1.00000
    266      -6.7766      1.00000
    267      -6.7540      1.00000
    268      -6.7376      1.00000
    269      -6.7086      1.00000
    270      -6.6959      1.00000
    271      -6.6936      1.00000
    272      -6.6749      1.00000
    273      -6.6699      1.00000
    274      -6.6464      1.00000
    275      -6.6234      1.00000
    276      -6.5953      1.00000
    277      -6.5873      1.00000
    278      -6.5666      1.00000
    279      -6.5338      1.00000
    280      -6.5231      1.00000
    281      -6.5106      1.00000
    282      -6.4695      1.00000
    283      -6.4344      1.00000
    284      -6.4268      1.00000
    285      -6.3735      1.00000
    286      -6.3667      1.00000
    287      -6.3620      1.00000
    288      -6.3408      1.00000
    289      -6.3311      1.00000
    290      -6.3109      1.00000
    291      -6.2742      1.00000
    292      -6.2514      1.00000
    293      -6.2333      1.00000
    294      -6.2290      1.00000
    295      -6.2036      1.00000
    296      -6.1950      1.00000
    297      -6.1843      1.00000
    298      -6.1721      1.00000
    299      -6.1395      1.00000
    300      -6.1095      1.00000
    301      -6.1064      1.00000
    302      -6.0834      1.00000
    303      -6.0631      1.00000
    304      -6.0301      1.00000
    305      -6.0192      1.00000
    306      -6.0106      1.00000
    307      -6.0061      1.00000
    308      -5.9834      1.00000
    309      -5.9540      1.00000
    310      -5.9194      1.00000
    311      -5.8578      1.00000
    312      -5.8352      1.00000
    313      -5.7916      1.00000
    314      -5.7456      1.00000
    315      -5.7324      1.00000
    316      -5.7098      1.00000
    317      -5.6647      1.00000
    318      -5.6323      1.00000
    319      -5.5968      1.00000
    320      -5.5077      1.00000
    321      -5.4549      1.00000
    322      -5.4494      1.00000
    323      -5.4020      1.00000
    324      -5.3662      1.00000
    325      -5.3549      1.00000
    326      -5.3349      1.00000
    327      -5.3215      1.00000
    328      -5.2969      1.00000
    329      -5.2941      1.00000
    330      -5.2705      1.00000
    331      -5.2591      1.00000
    332      -5.2437      1.00000
    333      -5.2001      1.00000
    334      -5.1898      1.00000
    335      -5.1650      1.00000
    336      -5.1467      1.00000
    337      -5.1217      1.00000
    338      -5.0933      1.00000
    339      -5.0792      1.00000
    340      -5.0501      1.00000
    341      -5.0218      1.00000
    342      -4.9838      1.00000
    343      -4.9614      1.00000
    344      -4.9517      1.00000
    345      -4.9328      1.00000
    346      -4.9281      1.00000
    347      -4.9115      1.00000
    348      -4.9044      1.00000
    349      -4.8831      1.00000
    350      -4.8720      1.00000
    351      -4.8551      1.00000
    352      -4.8384      1.00000
    353      -4.8048      1.00000
    354      -4.7948      1.00000
    355      -4.7759      1.00000
    356      -4.7615      1.00000
    357      -4.7561      1.00000
    358      -4.7304      1.00000
    359      -4.7265      1.00000
    360      -4.7048      1.00000
    361      -4.6995      1.00000
    362      -4.6868      1.00000
    363      -4.6658      1.00000
    364      -4.6587      1.00000
    365      -4.6415      1.00000
    366      -4.6355      1.00000
    367      -4.6104      1.00000
    368      -4.6012      1.00000
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    381      -4.4216      1.00000
    382      -4.4126      1.00000
    383      -4.4012      1.00000
    384      -4.3995      1.00000
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    400      -4.1602      1.00000
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    565       0.5158      0.00000
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    569       7.1534      0.00000
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    571       7.2363      0.00000
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    574       7.3328      0.00000
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    629       9.7336      0.00000
    630       9.7607      0.00000
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    634       9.8195      0.00000
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    636       9.8339      0.00000
    637       9.8370      0.00000
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    673      10.5845      0.00000
    674      10.5998      0.00000
    675      10.6072      0.00000
    676      10.6302      0.00000
 Fermi energy:        -1.4504036284

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7436      1.00000
      2     -23.8442      1.00000
      3     -23.7372      1.00000
      4     -23.7057      1.00000
      5     -23.6878      1.00000
      6     -23.6184      1.00000
      7     -23.5554      1.00000
      8     -23.5326      1.00000
      9     -23.4860      1.00000
     10     -23.4765      1.00000
     11     -23.3245      1.00000
     12     -23.3089      1.00000
     13     -23.2743      1.00000
     14     -23.2320      1.00000
     15     -23.2080      1.00000
     16     -23.2053      1.00000
     17     -23.1941      1.00000
     18     -23.1575      1.00000
     19     -23.0612      1.00000
     20     -23.0207      1.00000
     21     -22.9836      1.00000
     22     -22.9705      1.00000
     23     -22.9483      1.00000
     24     -22.9390      1.00000
     25     -22.9261      1.00000
     26     -22.9147      1.00000
     27     -22.9062      1.00000
     28     -22.8780      1.00000
     29     -22.8593      1.00000
     30     -22.7073      1.00000
     31     -22.6088      1.00000
     32     -22.5581      1.00000
     33     -22.5374      1.00000
     34     -22.4663      1.00000
     35     -22.4425      1.00000
     36     -22.3749      1.00000
     37     -22.3547      1.00000
     38     -22.3186      1.00000
     39     -22.2958      1.00000
     40     -22.2795      1.00000
     41     -22.2710      1.00000
     42     -22.2581      1.00000
     43     -22.2450      1.00000
     44     -22.2221      1.00000
     45     -22.1991      1.00000
     46     -22.1626      1.00000
     47     -22.1083      1.00000
     48     -21.9541      1.00000
     49     -21.9032      1.00000
     50     -21.8767      1.00000
     51     -21.8547      1.00000
     52     -21.8433      1.00000
     53     -21.8414      1.00000
     54     -21.7999      1.00000
     55     -21.7949      1.00000
     56     -21.7710      1.00000
     57     -21.7642      1.00000
     58     -21.7618      1.00000
     59     -21.7563      1.00000
     60     -21.7499      1.00000
     61     -21.7495      1.00000
     62     -21.7377      1.00000
     63     -21.7333      1.00000
     64     -21.7275      1.00000
     65     -21.7186      1.00000
     66     -21.7132      1.00000
     67     -21.6740      1.00000
     68     -21.5385      1.00000
     69     -21.5052      1.00000
     70     -21.4734      1.00000
     71     -21.4360      1.00000
     72     -21.4105      1.00000
     73     -21.4016      1.00000
     74     -21.3799      1.00000
     75     -21.3589      1.00000
     76     -21.3434      1.00000
     77     -21.3370      1.00000
     78     -21.3166      1.00000
     79     -21.3020      1.00000
     80     -21.2942      1.00000
     81     -21.2761      1.00000
     82     -21.2690      1.00000
     83     -21.2587      1.00000
     84     -21.2368      1.00000
     85     -21.1705      1.00000
     86     -21.1449      1.00000
     87     -21.0895      1.00000
     88     -21.0795      1.00000
     89     -21.0712      1.00000
     90     -21.0681      1.00000
     91     -21.0590      1.00000
     92     -21.0335      1.00000
     93     -21.0030      1.00000
     94     -20.9935      1.00000
     95     -20.9833      1.00000
     96     -20.9811      1.00000
     97     -20.9616      1.00000
     98     -20.9586      1.00000
     99     -20.9561      1.00000
    100     -20.9370      1.00000
    101     -20.9287      1.00000
    102     -20.9197      1.00000
    103     -20.9146      1.00000
    104     -20.9048      1.00000
    105     -20.8991      1.00000
    106     -20.8929      1.00000
    107     -20.8841      1.00000
    108     -20.8711      1.00000
    109     -20.8694      1.00000
    110     -20.8657      1.00000
    111     -20.8591      1.00000
    112     -20.8550      1.00000
    113     -20.8221      1.00000
    114     -20.8139      1.00000
    115     -20.7324      1.00000
    116     -20.7175      1.00000
    117     -20.7103      1.00000
    118     -20.6910      1.00000
    119     -20.6633      1.00000
    120     -20.6552      1.00000
    121     -20.6328      1.00000
    122     -20.5471      1.00000
    123     -20.5430      1.00000
    124     -20.5303      1.00000
    125     -20.5089      1.00000
    126     -20.4948      1.00000
    127     -20.4772      1.00000
    128     -20.4547      1.00000
    129     -13.6639      1.00000
    130     -13.6125      1.00000
    131     -13.6023      1.00000
    132     -13.5960      1.00000
    133     -13.5694      1.00000
    134     -13.5365      1.00000
    135     -13.5291      1.00000
    136     -13.5202      1.00000
    137     -13.5083      1.00000
    138     -13.5043      1.00000
    139     -13.4825      1.00000
    140     -13.4767      1.00000
    141     -13.4585      1.00000
    142     -13.4483      1.00000
    143     -13.4417      1.00000
    144     -13.4392      1.00000
    145     -13.4358      1.00000
    146     -13.4348      1.00000
    147     -13.4173      1.00000
    148     -13.4162      1.00000
    149     -13.4135      1.00000
    150     -13.4079      1.00000
    151     -13.4049      1.00000
    152     -13.4041      1.00000
    153     -13.4012      1.00000
    154     -13.3992      1.00000
    155     -13.3925      1.00000
    156     -13.3801      1.00000
    157     -13.3767      1.00000
    158     -13.3761      1.00000
    159     -13.3750      1.00000
    160     -13.3744      1.00000
    161     -13.3672      1.00000
    162     -13.3654      1.00000
    163     -13.3650      1.00000
    164     -13.3547      1.00000
    165     -13.3542      1.00000
    166     -13.3508      1.00000
    167     -13.3501      1.00000
    168     -13.3424      1.00000
    169     -13.3345      1.00000
    170     -13.3330      1.00000
    171     -13.3306      1.00000
    172     -13.3225      1.00000
    173     -13.3157      1.00000
    174     -13.3014      1.00000
    175     -13.2933      1.00000
    176     -13.2826      1.00000
    177     -11.7514      1.00000
    178     -11.4505      1.00000
    179     -11.3758      1.00000
    180     -11.2797      1.00000
    181     -11.0655      1.00000
    182     -11.0294      1.00000
    183     -10.8789      1.00000
    184     -10.8374      1.00000
    185     -10.7473      1.00000
    186     -10.7432      1.00000
    187     -10.6836      1.00000
    188     -10.6443      1.00000
    189     -10.6037      1.00000
    190     -10.5825      1.00000
    191     -10.5409      1.00000
    192     -10.4489      1.00000
    193     -10.2267      1.00000
    194     -10.1440      1.00000
    195     -10.1025      1.00000
    196     -10.0412      1.00000
    197     -10.0096      1.00000
    198      -9.9857      1.00000
    199      -9.9489      1.00000
    200      -9.8709      1.00000
    201      -9.8449      1.00000
    202      -9.7955      1.00000
    203      -9.7572      1.00000
    204      -9.7005      1.00000
    205      -9.3669      1.00000
    206      -9.1553      1.00000
    207      -8.9964      1.00000
    208      -8.9628      1.00000
    209      -8.9004      1.00000
    210      -8.8689      1.00000
    211      -8.8338      1.00000
    212      -8.8227      1.00000
    213      -8.8059      1.00000
    214      -8.7747      1.00000
    215      -8.7624      1.00000
    216      -8.6660      1.00000
    217      -8.5841      1.00000
    218      -8.5621      1.00000
    219      -8.4118      1.00000
    220      -8.3962      1.00000
    221      -8.3251      1.00000
    222      -8.2696      1.00000
    223      -8.2192      1.00000
    224      -8.1721      1.00000
    225      -8.0973      1.00000
    226      -8.0214      1.00000
    227      -7.9879      1.00000
    228      -7.9573      1.00000
    229      -7.9381      1.00000
    230      -7.9180      1.00000
    231      -7.8975      1.00000
    232      -7.8907      1.00000
    233      -7.8744      1.00000
    234      -7.8645      1.00000
    235      -7.8286      1.00000
    236      -7.8185      1.00000
    237      -7.8076      1.00000
    238      -7.7870      1.00000
    239      -7.7627      1.00000
    240      -7.7345      1.00000
    241      -7.7237      1.00000
    242      -7.7047      1.00000
    243      -7.6752      1.00000
    244      -7.6628      1.00000
    245      -7.6528      1.00000
    246      -7.5809      1.00000
    247      -7.5293      1.00000
    248      -7.5200      1.00000
    249      -7.5107      1.00000
    250      -7.4829      1.00000
    251      -7.4545      1.00000
    252      -7.4454      1.00000
    253      -7.3965      1.00000
    254      -7.3701      1.00000
    255      -7.3471      1.00000
    256      -7.3202      1.00000
    257      -7.2915      1.00000
    258      -7.2403      1.00000
    259      -6.9787      1.00000
    260      -6.8878      1.00000
    261      -6.8664      1.00000
    262      -6.8427      1.00000
    263      -6.7867      1.00000
    264      -6.7643      1.00000
    265      -6.7522      1.00000
    266      -6.7381      1.00000
    267      -6.7087      1.00000
    268      -6.6963      1.00000
    269      -6.6832      1.00000
    270      -6.6795      1.00000
    271      -6.6616      1.00000
    272      -6.6469      1.00000
    273      -6.6272      1.00000
    274      -6.5861      1.00000
    275      -6.5695      1.00000
    276      -6.5484      1.00000
    277      -6.5375      1.00000
    278      -6.5238      1.00000
    279      -6.4978      1.00000
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    538      -2.2844      1.00000
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    540      -2.2532      1.00000
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    544      -2.1287      1.00000
    545      -2.0871      1.00000
    546      -2.0651      1.00000
    547      -2.0132      1.00000
    548      -2.0009      1.00000
    549      -1.9623      1.00000
    550      -1.9268      1.00000
    551      -1.9064      1.00000
    552      -1.8996      1.00000
    553      -1.8956      1.00000
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    557      -1.8265      1.00000
    558      -1.7990      1.00000
    559      -1.7738      1.00000
    560      -1.7538      1.00000
    561       3.5151      0.00000
    562       3.6113      0.00000
    563       3.8600      0.00000
    564       4.2966      0.00000
    565       4.4767      0.00000
    566       5.8212      0.00000
    567       6.9505      0.00000
    568       7.1108      0.00000
    569       7.1455      0.00000
    570       7.1635      0.00000
    571       7.2408      0.00000
    572       7.2680      0.00000
    573       7.3286      0.00000
    574       7.3390      0.00000
    575       7.4565      0.00000
    576       7.5267      0.00000
    577       7.5625      0.00000
    578       7.5896      0.00000
    579       7.9502      0.00000
    580       8.2182      0.00000
    581       8.3265      0.00000
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    583       8.3802      0.00000
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    666      10.4324      0.00000
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    668      10.5160      0.00000
    669      10.5347      0.00000
    670      10.5451      0.00000
    671      10.5634      0.00000
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    673      10.5911      0.00000
    674      10.5972      0.00000
    675      10.6100      0.00000
    676      10.6500      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
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.319   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.319  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.289  -0.012  -0.003 -13.319   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.319  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.821  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.575   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.821  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.575   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.096
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   0.900
   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   0.895
   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   0.467   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   0.466   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   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   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        0.667   1.032   0.000   1.700
   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   1.687
   48        0.669   1.035   0.000   1.704
   49        0.668   1.033   0.000   1.701
   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   1.031   0.000   1.699
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   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        0.669   1.035   0.000   1.704
   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   1.689
   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   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   75        0.667   1.026   0.000   1.694
   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   1.693
   80        1.559   3.703   0.000   5.262
   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.256
   86        1.557   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        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   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        1.559   3.733   0.000   5.291
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   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   3.697   0.000   5.255
  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   3.745   0.000   5.301
  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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.665   0.000   5.230
  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   3.687   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   3.724   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   5.286
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  171        1.561   3.725   0.000   5.286
  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   3.695   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.598   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  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   3.694   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   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.294
  200        1.560   3.733   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.482   6.278 873.576



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    598.9366: real time    626.3623
    FORNL :  cpu time      2.3786: real time      2.3903
    STRESS:  cpu time      6.2501: real time      6.6811
    FORCOR:  cpu time      2.3159: real time      2.3277
    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  -14533.92287-13342.30949-14538.72613   296.95918  -255.61561   850.38790
  Hartree  8694.00073  9746.15621  8650.49943   183.45552  -186.63635   692.82199
  E(xc)   -3261.17864 -3257.16033 -3260.35010    -0.92341     0.09699     0.38854
  Local  -10005.72268-12231.22325 -9920.62585  -474.72021   443.04325 -1542.87232
  n-local  -530.50791  -580.54714  -543.93512    13.10668    -2.04010    -4.66839
  augment   652.16230   658.26897   651.90107    -4.12788     0.23162    -0.36305
  Kinetic 19624.82534 19640.19456 19609.44587   -11.33545    11.71838     2.74316
  Fock    -3085.22150 -3082.20047 -3084.67960    -0.10340    -1.03534     0.47741
  -------------------------------------------------------------------------------------
  Total     -48.34485   -51.60055   -39.25004     2.31102     9.76283    -1.08477
  in kB     -25.55706   -27.27815   -20.74917     1.22170     5.16103    -0.57345
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.524E+01 -.614E+01 0.237E+02   -.564E+01 0.642E+01 -.233E+02   0.294E+00 -.201E+00 -.331E+00
   0.204E+01 -.986E+01 0.252E+02   -.237E+01 0.956E+01 -.246E+02   0.240E+00 0.224E+00 -.415E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.942E+01 -.307E+02   -.478E+00 0.982E+00 -.439E+00
   0.532E+01 -.798E+01 0.288E+02   -.555E+01 0.763E+01 -.283E+02   0.167E+00 0.255E+00 -.352E+00
   0.365E+01 -.560E+01 0.275E+02   -.394E+01 0.537E+01 -.269E+02   0.219E+00 0.171E+00 -.389E+00
   0.691E+01 -.715E+01 0.238E+02   -.716E+01 0.686E+01 -.234E+02   0.185E+00 0.217E+00 -.345E+00
   -.142E+02 -.132E+02 0.355E+02   0.133E+02 0.127E+02 -.348E+02   0.597E+00 0.395E+00 -.488E+00
   0.253E+01 -.868E+00 0.182E+02   -.292E+01 0.672E+00 -.179E+02   0.286E+00 0.144E+00 -.189E+00
   -.555E+01 0.149E+02 -.289E+02   0.563E+01 -.143E+02 0.283E+02   -.584E-01 -.481E+00 0.463E+00
   -.679E+01 0.428E+01 -.203E+02   0.698E+01 -.402E+01 0.200E+02   -.139E+00 -.190E+00 0.201E+00
   -.552E+00 -.148E+02 -.381E+02   0.985E+00 0.141E+02 0.370E+02   -.319E+00 0.481E+00 0.789E+00
   -.429E+01 0.531E+01 -.255E+02   0.461E+01 -.505E+01 0.251E+02   -.239E+00 -.189E+00 0.338E+00
   -.316E+01 0.905E+01 -.264E+02   0.360E+01 -.862E+01 0.258E+02   -.320E+00 -.317E+00 0.441E+00
   -.557E+01 0.201E+01 -.324E+02   0.606E+01 -.202E+01 0.324E+02   -.363E+00 0.735E-02 0.171E-01
   -.355E+01 0.554E+01 -.276E+02   0.391E+01 -.532E+01 0.269E+02   -.265E+00 -.166E+00 0.496E+00
   -.462E+01 0.420E+01 -.277E+02   0.489E+01 -.392E+01 0.273E+02   -.202E+00 -.207E+00 0.324E+00
   -.138E+02 -.162E+01 -.465E+01   0.130E+02 0.142E+01 0.394E+01   0.923E+00 0.231E+00 0.734E+00
   -.107E+02 -.704E+01 -.693E+01   0.996E+01 0.633E+01 0.620E+01   0.788E+00 0.768E+00 0.760E+00
   -.119E+02 -.790E+01 -.528E+01   0.112E+02 0.714E+01 0.443E+01   0.748E+00 0.818E+00 0.882E+00
   -.119E+02 -.881E+01 -.407E+01   0.114E+02 0.821E+01 0.338E+01   0.555E+00 0.657E+00 0.713E+00
   -.116E+02 -.587E+01 -.722E+01   0.108E+02 0.525E+01 0.637E+01   0.794E+00 0.667E+00 0.891E+00
   -.127E+02 -.530E+01 -.541E+01   0.120E+02 0.468E+01 0.467E+01   0.831E+00 0.669E+00 0.766E+00
   -.113E+02 -.833E+01 -.609E+01   0.105E+02 0.769E+01 0.527E+01   0.787E+00 0.700E+00 0.843E+00
   0.121E+02 0.779E+01 0.587E+01   -.113E+02 -.718E+01 -.512E+01   -.793E+00 -.665E+00 -.773E+00
   0.128E+02 0.497E+01 0.528E+01   -.121E+02 -.440E+01 -.449E+01   -.784E+00 -.624E+00 -.821E+00
   0.162E+02 0.917E+01 0.649E+01   -.157E+02 -.737E+01 -.718E+01   -.524E+00 -.192E+01 0.728E+00
   0.119E+02 0.816E+01 0.606E+01   -.112E+02 -.758E+01 -.501E+01   -.748E+00 -.624E+00 -.109E+01
   0.111E+02 0.693E+01 0.413E+01   -.102E+02 -.621E+01 -.348E+01   -.887E+00 -.787E+00 -.667E+00
   0.101E+02 0.185E+01 0.211E+01   -.940E+01 -.124E+01 -.123E+01   -.737E+00 -.669E+00 -.920E+00
   0.123E+02 0.699E+01 0.739E+01   -.114E+02 -.621E+01 -.669E+01   -.972E+00 -.836E+00 -.718E+00
   0.130E+02 0.976E+01 0.238E+01   -.121E+02 -.928E+01 -.147E+01   -.969E+00 -.535E+00 -.946E+00
   -.188E+02 -.146E+02 -.173E+02   0.209E+02 0.148E+02 0.169E+02   -.210E+01 -.150E+00 0.408E+00
   -.168E+02 -.170E+02 -.216E+02   0.190E+02 0.177E+02 0.209E+02   -.224E+01 -.706E+00 0.719E+00
   -.219E+02 -.131E+02 -.127E+02   0.244E+02 0.129E+02 0.119E+02   -.242E+01 0.149E+00 0.821E+00
   -.179E+02 -.598E+01 -.187E+02   0.203E+02 0.607E+01 0.187E+02   -.237E+01 -.894E-01 0.248E-01
   -.175E+02 -.108E+02 -.187E+02   0.195E+02 0.109E+02 0.180E+02   -.198E+01 -.192E+00 0.636E+00
   -.193E+02 -.139E+02 -.169E+02   0.215E+02 0.144E+02 0.166E+02   -.218E+01 -.437E+00 0.347E+00
   -.195E+02 -.113E+02 -.166E+02   0.212E+02 0.116E+02 0.160E+02   -.166E+01 -.255E+00 0.549E+00
   -.186E+02 -.975E+01 -.201E+02   0.207E+02 0.997E+01 0.197E+02   -.215E+01 -.231E+00 0.386E+00
   0.256E+02 0.133E+02 0.212E+02   -.294E+02 -.124E+02 -.198E+02   0.369E+01 -.884E+00 -.138E+01
   0.198E+02 0.139E+02 0.188E+02   -.219E+02 -.141E+02 -.182E+02   0.205E+01 0.244E+00 -.653E+00
   0.196E+02 0.121E+02 0.184E+02   -.218E+02 -.128E+02 -.176E+02   0.215E+01 0.756E+00 -.808E+00
   0.197E+02 0.104E+02 0.179E+02   -.217E+02 -.108E+02 -.175E+02   0.203E+01 0.424E+00 -.407E+00
   0.216E+01 0.996E+01 0.190E+02   -.333E+01 -.103E+02 -.182E+02   0.116E+01 0.297E+00 -.765E+00
   0.183E+02 0.128E+02 0.176E+02   -.204E+02 -.132E+02 -.171E+02   0.209E+01 0.434E+00 -.501E+00
   0.178E+02 0.119E+02 0.170E+02   -.198E+02 -.122E+02 -.164E+02   0.200E+01 0.289E+00 -.600E+00
   0.176E+02 0.111E+02 0.178E+02   -.198E+02 -.113E+02 -.173E+02   0.214E+01 0.247E+00 -.475E+00
   -.663E+01 0.753E+01 -.212E+02   0.921E+01 -.736E+01 0.186E+02   -.254E+01 -.169E+00 0.256E+01
   0.243E+01 0.276E+01 -.368E+02   -.764E+00 -.299E+01 0.355E+02   -.166E+01 0.245E+00 0.135E+01
   -.827E+01 0.104E+02 -.231E+02   0.106E+02 -.103E+02 0.204E+02   -.228E+01 -.775E-01 0.265E+01
   -.861E+01 0.808E+01 -.288E+02   0.109E+02 -.820E+01 0.260E+02   -.224E+01 0.120E+00 0.282E+01
   -.771E+01 0.961E+01 -.257E+02   0.997E+01 -.943E+01 0.231E+02   -.222E+01 -.172E+00 0.255E+01
   -.121E+02 0.591E+01 -.285E+02   0.143E+02 -.580E+01 0.258E+02   -.213E+01 -.120E+00 0.270E+01
   -.870E+01 0.831E+01 -.249E+02   0.111E+02 -.824E+01 0.222E+02   -.233E+01 -.700E-01 0.261E+01
   -.860E+01 0.115E+02 -.250E+02   0.109E+02 -.113E+02 0.225E+02   -.229E+01 -.118E+00 0.249E+01
   0.119E+02 -.124E+02 0.276E+02   -.143E+02 0.126E+02 -.248E+02   0.245E+01 -.229E+00 -.282E+01
   0.829E+01 -.974E+01 0.236E+02   -.107E+02 0.968E+01 -.212E+02   0.233E+01 0.534E-01 -.243E+01
   0.738E+01 -.586E+01 0.281E+02   -.100E+02 0.428E+01 -.241E+02   0.258E+01 0.155E+01 -.397E+01
   0.775E+01 -.874E+01 0.267E+02   -.999E+01 0.855E+01 -.246E+02   0.221E+01 0.189E+00 -.208E+01
   0.232E+01 -.169E+02 0.246E+02   -.454E+01 0.168E+02 -.220E+02   0.218E+01 0.370E-01 -.258E+01
   0.725E+01 -.103E+02 0.224E+02   -.963E+01 0.102E+02 -.198E+02   0.235E+01 0.164E+00 -.260E+01
   0.483E+01 -.632E+01 0.243E+02   -.706E+01 0.596E+01 -.218E+02   0.220E+01 0.350E+00 -.248E+01
   0.734E+01 -.954E+01 0.252E+02   -.965E+01 0.930E+01 -.227E+02   0.228E+01 0.247E+00 -.247E+01
   0.218E+01 -.209E+02 0.603E+01   -.535E+01 0.198E+02 -.528E+01   0.312E+01 0.105E+01 -.757E+00
   0.172E+00 -.913E+01 -.132E+02   -.357E+01 0.720E+01 0.158E+02   0.335E+01 0.191E+01 -.255E+01
   0.316E+01 -.150E+02 -.113E+02   -.622E+01 0.130E+02 0.130E+02   0.300E+01 0.188E+01 -.172E+01
   0.102E+01 -.179E+02 -.132E+02   -.441E+01 0.158E+02 0.153E+02   0.334E+01 0.207E+01 -.203E+01
   -.701E+00 -.177E+02 -.115E+02   -.259E+01 0.158E+02 0.134E+02   0.323E+01 0.193E+01 -.184E+01
   0.166E+01 -.153E+02 -.135E+02   -.473E+01 0.134E+02 0.157E+02   0.302E+01 0.184E+01 -.214E+01
   -.244E+00 -.156E+02 -.109E+02   -.313E+01 0.136E+02 0.128E+02   0.332E+01 0.192E+01 -.192E+01
   0.142E+01 -.167E+02 -.135E+02   -.456E+01 0.148E+02 0.154E+02   0.309E+01 0.187E+01 -.191E+01
   0.106E+01 0.156E+02 0.118E+02   0.216E+01 -.137E+02 -.138E+02   -.317E+01 -.186E+01 0.195E+01
   -.169E+01 0.141E+02 0.119E+02   0.489E+01 -.121E+02 -.139E+02   -.315E+01 -.198E+01 0.190E+01
   0.161E+02 0.267E+02 0.179E+02   -.175E+02 -.263E+02 -.217E+02   0.135E+01 -.436E+00 0.373E+01
   -.175E+01 0.170E+02 0.114E+02   0.501E+01 -.152E+02 -.134E+02   -.321E+01 -.177E+01 0.197E+01
   -.340E+01 0.155E+02 0.124E+02   0.672E+01 -.134E+02 -.144E+02   -.326E+01 -.205E+01 0.198E+01
   -.140E+01 0.136E+02 0.952E+01   0.465E+01 -.117E+02 -.114E+02   -.320E+01 -.190E+01 0.184E+01
   -.508E+01 0.185E+02 0.177E+02   0.833E+01 -.164E+02 -.196E+02   -.319E+01 -.206E+01 0.190E+01
   -.222E+00 0.184E+02 0.120E+02   0.337E+01 -.164E+02 -.138E+02   -.310E+01 -.197E+01 0.178E+01
   0.634E+02 0.691E+02 -.139E+02   -.771E+02 -.836E+02 0.197E+02   0.111E+02 0.118E+02 -.473E+01
   0.638E+02 0.678E+02 -.212E+02   -.764E+02 -.806E+02 0.278E+02   0.102E+02 0.104E+02 -.535E+01
   0.642E+02 0.656E+02 -.196E+02   -.772E+02 -.783E+02 0.260E+02   0.105E+02 0.103E+02 -.521E+01
   0.655E+02 0.609E+02 -.190E+02   -.782E+02 -.736E+02 0.254E+02   0.103E+02 0.103E+02 -.521E+01
   -.173E+02 0.109E+03 -.361E+02   0.515E+01 -.124E+03 0.425E+02   0.998E+01 0.128E+02 -.521E+01
   0.635E+02 0.695E+02 -.193E+02   -.760E+02 -.827E+02 0.261E+02   0.101E+02 0.107E+02 -.553E+01
   0.645E+02 0.610E+02 -.247E+02   -.772E+02 -.734E+02 0.314E+02   0.103E+02 0.101E+02 -.543E+01
   0.639E+02 0.627E+02 -.204E+02   -.767E+02 -.754E+02 0.273E+02   0.103E+02 0.103E+02 -.562E+01
   -.658E+02 -.665E+02 0.175E+02   0.787E+02 0.794E+02 -.239E+02   -.105E+02 -.105E+02 0.520E+01
   -.645E+02 -.721E+02 0.160E+02   0.776E+02 0.844E+02 -.228E+02   -.106E+02 -.100E+02 0.555E+01
   -.662E+02 -.661E+02 0.213E+02   0.792E+02 0.791E+02 -.272E+02   -.106E+02 -.105E+02 0.477E+01
   -.616E+02 -.528E+02 0.152E+02   0.747E+02 0.650E+02 -.220E+02   -.106E+02 -.985E+01 0.552E+01
   -.624E+02 -.595E+02 0.217E+02   0.749E+02 0.718E+02 -.284E+02   -.101E+02 -.101E+02 0.543E+01
   -.640E+02 -.678E+02 0.238E+02   0.766E+02 0.808E+02 -.310E+02   -.102E+02 -.105E+02 0.582E+01
   -.619E+02 -.639E+02 0.228E+02   0.729E+02 0.766E+02 -.293E+02   -.893E+01 -.103E+02 0.531E+01
   -.669E+02 -.635E+02 0.187E+02   0.794E+02 0.764E+02 -.253E+02   -.102E+02 -.105E+02 0.537E+01
   -.379E+02 -.497E+02 -.778E+02   0.467E+02 0.589E+02 0.935E+02   -.712E+01 -.748E+01 -.127E+02
   -.191E+02 -.488E+02 -.102E+03   0.250E+02 0.565E+02 0.121E+03   -.474E+01 -.620E+01 -.149E+02
   -.282E+02 -.459E+02 -.817E+02   0.354E+02 0.539E+02 0.976E+02   -.582E+01 -.644E+01 -.129E+02
   -.293E+02 -.513E+02 -.905E+02   0.363E+02 0.594E+02 0.107E+03   -.566E+01 -.658E+01 -.134E+02
   -.300E+02 -.468E+02 -.884E+02   0.370E+02 0.549E+02 0.104E+03   -.572E+01 -.653E+01 -.130E+02
   -.325E+02 -.475E+02 -.893E+02   0.399E+02 0.551E+02 0.106E+03   -.603E+01 -.613E+01 -.131E+02
   -.324E+02 -.495E+02 -.862E+02   0.394E+02 0.575E+02 0.102E+03   -.568E+01 -.646E+01 -.131E+02
   -.325E+02 -.443E+02 -.863E+02   0.400E+02 0.520E+02 0.102E+03   -.609E+01 -.627E+01 -.128E+02
   0.344E+02 0.477E+02 0.887E+02   -.416E+02 -.557E+02 -.105E+03   0.582E+01 0.650E+01 0.133E+02
   0.306E+02 0.434E+02 0.843E+02   -.379E+02 -.511E+02 -.100E+03   0.586E+01 0.629E+01 0.130E+02
   0.404E+02 0.581E+02 0.952E+02   -.470E+02 -.713E+02 -.108E+03   0.539E+01 0.108E+02 0.106E+02
   0.321E+02 0.476E+02 0.873E+02   -.396E+02 -.553E+02 -.104E+03   0.612E+01 0.625E+01 0.132E+02
   0.253E+02 0.419E+02 0.876E+02   -.326E+02 -.496E+02 -.104E+03   0.591E+01 0.621E+01 0.129E+02
   0.306E+02 0.423E+02 0.802E+02   -.378E+02 -.500E+02 -.959E+02   0.588E+01 0.628E+01 0.128E+02
   0.249E+02 0.491E+02 0.925E+02   -.323E+02 -.571E+02 -.108E+03   0.594E+01 0.652E+01 0.128E+02
   0.300E+02 0.474E+02 0.869E+02   -.370E+02 -.554E+02 -.103E+03   0.572E+01 0.644E+01 0.130E+02
   -.103E+03 -.274E+01 0.110E+02   0.121E+03 0.552E+01 -.135E+02   -.145E+02 -.225E+01 0.192E+01
   -.511E+02 0.123E+02 -.745E+02   0.669E+02 -.156E+02 0.724E+02   -.129E+02 0.266E+01 0.179E+01
   -.102E+03 -.373E+01 0.118E+02   0.119E+03 0.596E+01 -.146E+02   -.142E+02 -.181E+01 0.224E+01
   -.100E+03 -.192E+01 0.639E+01   0.117E+03 0.379E+01 -.879E+01   -.141E+02 -.152E+01 0.192E+01
   -.993E+02 -.640E-01 0.954E+01   0.117E+03 0.154E+01 -.119E+02   -.141E+02 -.120E+01 0.191E+01
   -.104E+03 -.444E+01 0.107E+02   0.122E+03 0.588E+01 -.134E+02   -.142E+02 -.118E+01 0.213E+01
   -.102E+03 -.491E+01 0.738E+01   0.120E+03 0.653E+01 -.964E+01   -.144E+02 -.132E+01 0.180E+01
   -.103E+03 -.600E+00 0.999E+01   0.120E+03 0.287E+01 -.126E+02   -.140E+02 -.185E+01 0.208E+01
   0.106E+03 -.133E+01 -.822E+01   -.123E+03 -.451E+00 0.110E+02   0.143E+02 0.145E+01 -.224E+01
   0.102E+03 0.181E+01 -.106E+02   -.120E+03 -.361E+01 0.130E+02   0.140E+02 0.147E+01 -.194E+01
   0.102E+03 0.521E+01 -.870E+01   -.121E+03 -.678E+01 0.119E+02   0.148E+02 0.128E+01 -.254E+01
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 -----------------------------------------------------------------------------------------------
   0.433E+00 -.844E+00 0.547E+01   -.412E-12 0.217E-12 -.157E-12   0.303E+00 0.130E+00 -.477E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60983      2.75388      4.93008        -0.000294      0.002825     -0.002017
      1.61502     -1.00534     11.89641         0.000630      0.000933      0.001205
      2.01638     10.03798      4.98199         0.002694      0.000426     -0.000984
     -0.17227      6.50495     11.86841        -0.000879     -0.000133      0.001546
     10.92019      2.64670      4.97588         0.000189     -0.001946      0.001636
      8.94952     -1.00298     11.84976        -0.000735     -0.000103     -0.001398
      9.00494     10.07395      5.01898        -0.001744     -0.001404      0.000693
      7.11754      6.52887     11.79887        -0.000891     -0.000958      0.000150
     -0.10104      1.27856      1.86896         0.001411      0.001734      0.000612
     -2.08438     -2.46168      8.83709         0.000779      0.000625      0.002540
     -1.86254      8.61399      1.82826        -0.000811     -0.000157     -0.000852
     -3.85211      5.08296      8.78729         0.001472      0.000913      0.000962
      7.30408      1.25258      1.88937         0.001130     -0.000257     -0.000160
      5.32970     -2.47720      8.89091        -0.000962     -0.000870     -0.000370
      5.47610      8.72824      1.87601         0.000233     -0.001186      0.000936
      3.47609      5.08399      8.79557        -0.000521     -0.000297      0.000408
      1.87214     -5.24830     12.33904         0.003489      0.001421     -0.001229
      2.03286      5.94614      5.46501        -0.000517      0.002206      0.001641
      0.05410      2.30055     12.34111        -0.001176      0.001718     -0.000129
     11.16646     -1.59397      5.45676        -0.001335     -0.001226     -0.001919
      9.17950     -5.23393     12.34161         0.001674     -0.002355     -0.001665
      9.35925      5.93358      5.46002         0.001345     -0.003139     -0.002496
      7.37722      2.28630     12.34011         0.001882      0.000766     -0.002029
     -0.29423      5.43651      1.40915        -0.000585     -0.000893     -0.000415
     -2.27807      1.81359      8.30086         0.000937      0.000872     -0.000485
     -2.11342     13.01723      1.36270         0.000932     -0.000302      0.000475
     -4.09485      9.30003      8.31351        -0.001002      0.001921      0.002093
      7.02292      5.43907      1.42466        -0.003425      0.001216      0.001932
      5.04498      1.78339      8.30172        -0.002472      0.000170     -0.000862
      5.22465     12.95651      1.41583        -0.002720      0.003212     -0.000608
      3.23984      9.32230      8.29450        -0.002029     -0.001024      0.002463
      3.83260      5.41039      1.16453        -0.003617      0.000809      0.001708
      1.84787      1.77277      8.05200         0.004726      0.000650     -0.001914
      2.02334     12.90162      1.17868        -0.001355     -0.001010      0.004612
      0.03802      9.30397      8.02251         0.000194      0.000178     -0.002658
     11.15885      5.38616      1.17369         0.002965     -0.000074     -0.000750
      9.18557      1.74413      8.06405        -0.004121      0.001701      0.000540
      9.34128     12.91170      1.16856        -0.001647     -0.001062      0.001025
      7.36631      9.24690      8.07423        -0.005368     -0.003379      0.003657
     -0.32070     -1.49575      5.75703         0.002927      0.000752     -0.003433
     -2.27339     -5.17068     12.56395        -0.004373      0.000638     -0.005473
     -2.09496      5.97826      5.70567         0.002742      0.000297     -0.003154
     -4.07737      2.33365     12.58199         0.004126      0.003447     -0.001599
      7.12672     -1.53730      5.71515         0.001087     -0.000719     -0.000803
      5.05496     -5.18171     12.58474         0.004528      0.001855     -0.000864
      5.22884      5.98349      5.71575        -0.002092     -0.003760      0.002009
      3.24610      2.34339     12.58553         0.000387      0.001627      0.000426
      3.78564      2.45187      1.03609         0.002290     -0.003313      0.000542
      1.71854     -1.22488      8.03822        -0.004559      0.004367     -0.005199
      1.96629      9.92964      1.07388        -0.006280     -0.002406      0.006391
     -0.02085      6.30048      7.94949         0.000025      0.006942     -0.001767
     11.10489      2.40661      1.07902         0.003073      0.006538      0.001909
      9.16119     -1.23767      7.97601        -0.002498     -0.005917      0.000744
      9.30636      9.92725      1.07613         0.003297      0.000702     -0.001882
      7.31700      6.27054      7.95597         0.001248     -0.004832     -0.000410
     -0.23096      1.47288      5.80940         0.011174      0.005670     -0.013077
     -2.21765     -2.19324     12.67187        -0.005453     -0.002278      0.004959
     -2.05959      8.95218      5.82042         0.000622      0.004993     -0.002218
     -4.01514      5.31218     12.67298        -0.001775     -0.001704      0.006065
      7.08805      1.44188      5.81574        -0.007459     -0.006676      0.006939
      5.09901     -2.20241     12.69069         0.003715     -0.000523     -0.000821
      5.29903      8.96293      5.81103        -0.000227      0.000878      0.000358
      3.29220      5.32346     12.67507         0.002383      0.000952     -0.000247
      3.62576     -0.15262      2.66322         0.004318      0.000508      0.002860
      1.63633     -3.85034      9.63393         0.001682      0.001770     -0.000281
      1.82860      7.31721      2.73491         0.000283     -0.000533      0.002430
     -0.14887      3.69720      9.61889         0.003177     -0.000149     -0.000508
     10.95372     -0.20597      2.74315        -0.002164     -0.002592      0.004050
      8.97545     -3.85325      9.62997        -0.001122     -0.005153     -0.000076
      9.16378      7.31273      2.73893        -0.001613     -0.001577     -0.002825
      7.18066      3.65789      9.62291        -0.002002     -0.001837      0.001032
     -0.09074      4.07025      4.13337         0.001940     -0.000972      0.002172
     -2.07354      0.42287     11.01479         0.002326      0.000200      0.007284
     -2.06777     11.52668      4.10176         0.006129      0.004790     -0.000846
     -3.87212      7.92571     11.02156         0.000223     -0.000214     -0.000951
      7.22212      4.05845      4.14827        -0.002119     -0.001602      0.002483
      5.23923      0.41329     11.02384        -0.000614      0.001483     -0.000614
      5.47974     11.56260      4.12164        -0.000935     -0.000657      0.000304
      3.44814      7.93643     11.01192         0.000953     -0.002287     -0.002107
     -1.82170     -1.98493      5.84110        -0.003808     -0.002245     -0.006028
     -3.79807     -5.61638     12.71018         0.004892      0.001253     -0.001704
     -3.62188      5.54550      5.83369        -0.002456     -0.001685      0.000662
     -5.60471      1.89518     12.71921        -0.004316     -0.001118     -0.002064
      5.60360     -2.03440      5.86127         0.001456      0.003814     -0.002383
      3.53422     -5.64004     12.72788         0.000387     -0.002720     -0.004898
      3.69840      5.55169      5.84959         0.005204      0.002831      0.000044
      1.71898      1.90688     12.73543        -0.001059     -0.000766      0.003072
      5.36004      5.84932      1.03650         0.001857     -0.000870      0.001308
      3.38107      2.18070      7.91356         0.000481      0.000514     -0.002716
      3.54808     13.34296      1.06303        -0.001416     -0.000413      0.000138
      1.57320      9.71643      7.88519        -0.002833      0.000827     -0.001285
     12.68692      5.82861      1.03271        -0.003269      0.000100     -0.000449
     10.70599      2.19824      7.90687         0.005887      0.001271     -0.001427
     10.86895     13.35884      1.02904        -0.001605      0.001114     -0.001621
      8.89125      9.69147      7.93342         0.002369     -0.002993      0.002804
      3.92953      1.38926      2.25517         0.003977     -0.000606     -0.005180
      1.82982     -2.25540      9.27305        -0.003113      0.001829      0.001930
      2.09107      8.88543      2.31288         0.001512     -0.001307     -0.004090
      0.10337      5.27190      9.20175        -0.002808      0.000291     -0.001059
     11.21897      1.35975      2.31735         0.003161     -0.000096     -0.000437
      9.26988     -2.29005      9.20695         0.002998     -0.005965     -0.000411
      9.42441      8.88231      2.31599         0.000291     -0.002195      0.000917
      7.44871      5.22034      9.18684         0.002464     -0.000516      0.001990
     -0.35207      2.50364      4.56296         0.000027      0.000060      0.003024
     -2.33908     -1.14468     11.43792         0.000030      0.001388     -0.000972
     -2.23406     10.00123      4.56094        -0.000187     -0.002736      0.002113
     -4.14343      6.36114     11.44479        -0.000467      0.002849     -0.001797
      6.95882      2.49186      4.58335        -0.000296      0.003049     -0.001341
      4.97609     -1.15213     11.45650        -0.004085     -0.000349      0.002848
      5.18610     10.00574      4.56628        -0.000418     -0.002390     -0.001335
      3.18133      6.37001     11.43702        -0.002025      0.000893      0.003114
      5.05006      2.37997      0.09005         0.004549     -0.000272     -0.004403
      2.98230     -1.40691      7.07274        -0.006529      0.000138      0.000531
      3.22427      9.87424      0.11104        -0.000187      0.002023     -0.004277
      1.23902      6.22378      6.98832        -0.002379      0.003642      0.001368
     12.36840      2.32151      0.12153        -0.001492      0.001237      0.001081
     10.40328     -1.33121      6.99628         0.009083     -0.003716     -0.004522
     10.57456      9.84805      0.12440        -0.003491     -0.000730      0.003176
      8.57163      6.21142      6.98719        -0.002183     -0.001826      0.002440
     -1.48594      1.54568      6.77211        -0.007031     -0.001130      0.006775
     -3.47372     -2.12270     13.63868         0.004559     -0.001646     -0.005193
     -3.31174      9.03688      6.77680        -0.002981      0.002477     -0.001407
     -5.27934      5.38440     13.63233         0.000124      0.003939      0.001208
      5.81362      1.47416      6.76435         0.002498     -0.001771     -0.004811
      3.84194     -2.13430     13.65451        -0.000071     -0.001708      0.001830
      4.02953      9.05909      6.76074         0.007055     -0.001948     -0.005053
      2.02954      5.40582     13.63360        -0.005869     -0.000001      0.005069
      4.83624     -1.09489      2.13368        -0.000586     -0.001355      0.003398
      2.88556     -4.65864      8.95817         0.000037      0.003738     -0.000883
      3.06023      6.45662      2.11064        -0.001185     -0.005870      0.000212
      1.08609      2.84257      8.97815        -0.000083      0.005630     -0.000639
     12.18480     -1.07756      2.12378        -0.000103     -0.000750      0.004104
     10.19745     -4.73920      9.01601        -0.000933     -0.010869      0.004100
     10.39946      6.44679      2.11917        -0.000291     -0.000602      0.001418
      8.41596      2.78382      9.01875         0.005673     -0.005578      0.001269
     -1.32130      4.94090      4.75220        -0.001918      0.004385     -0.000100
     -3.30796      1.28357     11.64031        -0.000465      0.002277     -0.001856
      0.50453     -2.55312      4.83259        -0.000238      0.005772      0.005991
     -5.10149      8.80722     11.63035         0.000957      0.004364     -0.007734
      5.98840      4.92527      4.77070         0.002129     -0.002815     -0.000398
      4.01016      1.28865     11.63981        -0.003518      0.002399      0.000546
      4.27846     12.46132      4.75734        -0.000052      0.000511      0.000484
      2.22411      8.81099     11.63509         0.004907      0.002782     -0.002751
      3.65787     -0.15420      4.27759        -0.001486      0.000792     -0.005123
      1.75002     -3.92402     11.22136         0.003301      0.002289     -0.002787
      1.91725      7.27474      4.33520         0.000527      0.001758     -0.001123
     -0.05612      3.63275     11.21554         0.002992      0.001240      0.001882
     11.03463     -0.26035      4.34203        -0.000717     -0.001289      0.000993
      9.04327     -3.89763     11.22722        -0.001164     -0.000770      0.004414
      9.24543      7.26773      4.33832        -0.000053     -0.003011      0.002134
      7.25008      3.62054     11.22192        -0.005056     -0.001040      0.001960
     -0.17107      4.10923      2.53521         0.000318      0.001104      0.000538
     -2.15454      0.47750      9.41707         0.003551      0.000112     -0.007179
     -1.95907     11.69538      2.54248        -0.000199      0.006006      0.000267
     -3.95134      7.96677      9.42328         0.002711     -0.003606     -0.002069
      7.13405      4.10640      2.55003        -0.000211     -0.000503      0.000577
      5.15402      0.44970      9.42342        -0.002225      0.000002      0.001286
      5.37497     11.61308      2.52702         0.000730     -0.000028      0.001979
      3.35825      7.99119      9.41317        -0.000549     -0.002342     -0.001965
      3.66899      3.90420      1.75375         0.000925      0.000375      0.000930
      1.66829      0.26818      8.65516        -0.001639      0.001070     -0.000217
      1.84283     11.39894      1.77282         0.000350     -0.000337      0.001037
     -0.15256      7.79464      8.58844        -0.003597      0.001545     -0.000940
     11.00209      3.87973      1.76361         0.001026     -0.000854      0.002382
      9.05343      0.23406      8.65472         0.004112     -0.001422     -0.002221
      9.21047     11.40318      1.76175         0.001846     -0.003006      0.000994
      7.20366      7.73834      8.65339         0.001631     -0.003151     -0.001323
     -0.12569     -0.01411      5.14196        -0.001419      0.003172     -0.002355
     -2.11415     -3.66265     11.97541         0.003026      0.000987     -0.003342
     -1.92252      7.49645      5.12915        -0.003302      0.003249      0.000036
     -3.90542      3.84057     11.99554        -0.003506      0.000839      0.000831
      7.21274     -0.03090      5.12250         0.000822     -0.000584      0.003434
      5.20484     -3.67247     11.99637         0.000369      0.000420     -0.000456
      5.39581      7.49117      5.12970         0.003696     -0.001139      0.000831
      3.40427      3.84998     11.99467        -0.002020     -0.000536      0.002511
      1.31449      4.53835      4.72672        -0.001479     -0.000423      0.000930
     -0.67029      0.89153     11.61158         0.000629      0.001918      0.000918
     -0.49644     11.95598      4.61664        -0.000008     -0.002572      0.001216
     -2.46518      8.37977     11.62078         0.001501      0.001857      0.002712
      8.62927      4.52565      4.73498         0.003626      0.000451      0.000273
      6.64764      0.88037     11.60986        -0.003007     -0.001553     -0.002133
      6.88886     12.01429      4.71503        -0.000188     -0.000476      0.002005
      4.85828      8.39644     11.60016         0.002806     -0.002465     -0.001152
      2.21381     -0.62462      2.10065        -0.001239      0.005139     -0.003191
      0.24042     -4.33016      9.03351        -0.002052     -0.000476     -0.002011
      0.42063      6.84891      2.14851        -0.003096     -0.000248      0.002465
     -1.55332      3.22384      9.02910         0.000347     -0.002098      0.001657
      9.54743     -0.67343      2.15312         0.001073     -0.000034      0.001991
      7.56706     -4.30260      9.02390        -0.003381     -0.001624      0.002913
      7.75746      6.84510      2.15141         0.000667      0.000158     -0.000836
      5.78056      3.18879      9.01811         0.005641      0.002199     -0.000751
      1.17451      1.77154      6.56936        -0.004356     -0.000611     -0.002561
     -0.81808     -1.88275     13.44262        -0.000788     -0.000263      0.000673
     -0.65822      9.36298      6.53635        -0.003624      0.002886     -0.000611
     -2.62633      5.62966     13.45900        -0.002306     -0.000903      0.003020
      8.47721      1.75515      6.59519         0.001667      0.003387      0.004461
      6.50082     -1.89538     13.45647        -0.003775     -0.000257      0.000325
      6.69073      9.27191      6.58891        -0.000228      0.001774      0.000975
      4.68806      5.63003     13.45271        -0.003022     -0.000154      0.001860
      2.38462      2.12593      0.28342         0.002791      0.002279     -0.001927
      0.34056     -1.52905      7.23798        -0.003854      0.002223      0.003344
      0.56610      9.61542      0.30899        -0.001517     -0.000361     -0.002415
     -1.41532      5.96219      7.18338        -0.001989     -0.000438     -0.002452
      9.70778      2.10402      0.30556         0.001712     -0.000420     -0.002239
      7.76617     -1.54494      7.20142         0.004137     -0.005718      0.001012
      7.90968      9.62658      0.30285        -0.000679     -0.000507     -0.001955
      5.91406      5.96173      7.19252         0.001742     -0.003287      0.000433
      3.91487     -1.43764      5.52249        -0.003200      0.002206     -0.002297
 -----------------------------------------------------------------------------------
    total drift:                                0.040682     -0.023096     -0.045982


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78313703 eV

  energy  without entropy=    -2095.78313703  energy(sigma->0) =    -2095.78313703

 d Force = 0.1764215E-03[-0.247E-04, 0.378E-03]  d Energy = 0.1743938E-03 0.203E-05
 d Force =-0.7800323E-01[-0.789E-01,-0.771E-01]  d Ewald  =-0.7800311E-01-0.116E-06


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


    POTLOK:  cpu time      2.8709: real time      2.8828


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.222E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8312
 eigenvalue spectrum of G is  0.2225  5.4399


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


    WAVPRE:  cpu time      0.0203: real time      0.0505
    FEWALD:  cpu time      0.0118: real time      0.0119

 real space projection operators:
  total allocation   :      20742.71 KBytes
  max/ min on nodes  :       1240.49        469.41

    ORTHCH:  cpu time      0.5807: real time      0.5835
    POTLOK:  cpu time      2.8628: real time      2.8756
    EDDIAG:  cpu time    273.2865: real time    274.8879
    CHARGE:  cpu time      0.1700: real time      0.1708
 writing wavefunctions
     LOOP+:  cpu time   5839.1559: real time   5919.2299


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




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


    POTLOK:  cpu time      0.1748: real time      0.1758
    SETDIJ:  cpu time      2.6806: real time      2.6998
    TRIAL :  cpu time    273.9976: real time    275.4173
    CORREC:  cpu time    276.1860: real time    277.5057
    CHARGE:  cpu time      0.1677: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time    553.2202: real time    555.9814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1379595E-02  (-0.1159920E-02)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063166 magnetization       3.3697365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.23366846
  -Hartree energ DENC   =    -27090.67520866
  -exchange      EXHF   =      4801.88696006
  -V(xc)+E(xc)   XCENC  =      1967.18167031
  PAW double counting   =    318938.71679152  -318061.18774034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.24828043
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78175691 eV

  energy without entropy =    -2095.78175691  energy(sigma->0) =    -2095.78175691
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1858: real time      0.1867
    SETDIJ:  cpu time      2.6883: real time      2.6986
    TRIAL :  cpu time    309.0350: real time    313.2349
    CORREC:  cpu time    277.5925: real time    278.9597
    CHARGE:  cpu time      0.1673: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time    589.6700: real time    595.2556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159814E-02  (-0.2156074E-03)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0062886 magnetization       3.3697358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.23366846
  -Hartree energ DENC   =    -27090.70758678
  -exchange      EXHF   =      4801.88492738
  -V(xc)+E(xc)   XCENC  =      1967.18104400
  PAW double counting   =    318935.50020887  -318057.97235323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21320760
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78291672 eV

  energy without entropy =    -2095.78291672  energy(sigma->0) =    -2095.78291672
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1854: real time      0.1863
    SETDIJ:  cpu time      2.6821: real time      2.6932
    TRIAL :  cpu time    276.8778: real time    278.2338
    CORREC:  cpu time    276.6702: real time    278.0459
    CHARGE:  cpu time      0.1677: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time    556.5843: real time    559.3405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2156089E-03  (-0.4248064E-04)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063154 magnetization       3.3697277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.23366846
  -Hartree energ DENC   =    -27090.71130595
  -exchange      EXHF   =      4801.88651973
  -V(xc)+E(xc)   XCENC  =      1967.18163111
  PAW double counting   =    318939.66223396  -318062.13323256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21302925
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78313233 eV

  energy without entropy =    -2095.78313233  energy(sigma->0) =    -2095.78313233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1852: real time      0.1862
    SETDIJ:  cpu time      2.6852: real time      2.6962
    TRIAL :  cpu time    276.9028: real time    278.2282
    CORREC:  cpu time    278.0392: real time    279.5914
    CHARGE:  cpu time      0.1681: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    557.9819: real time    560.8794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4246511E-04  (-0.9482568E-05)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063272 magnetization       3.3697094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.23366846
  -Hartree energ DENC   =    -27090.69729033
  -exchange      EXHF   =      4801.88593430
  -V(xc)+E(xc)   XCENC  =      1967.18131562
  PAW double counting   =    318940.65890908  -318063.13023188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22586222
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78317479 eV

  energy without entropy =    -2095.78317479  energy(sigma->0) =    -2095.78317479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1853: real time      0.1863
    SETDIJ:  cpu time      2.6836: real time      2.6950
    TRIAL :  cpu time    275.7133: real time    277.5699
    CORREC:  cpu time    276.4064: real time    277.7353
    CHARGE:  cpu time      0.1671: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time    555.1569: real time    558.3625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9481584E-05  (-0.2951512E-05)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063278 magnetization       3.3696930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.23366846
  -Hartree energ DENC   =    -27090.70241561
  -exchange      EXHF   =      4801.88625928
  -V(xc)+E(xc)   XCENC  =      1967.18145672
  PAW double counting   =    318940.14744124  -318062.61871852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22125802
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78318428 eV

  energy without entropy =    -2095.78318428  energy(sigma->0) =    -2095.78318428
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1855: real time      0.1864
    SETDIJ:  cpu time      2.6851: real time      2.6964
    TRIAL :  cpu time    275.7728: real time    277.0902
    CORREC:  cpu time    275.2697: real time    276.6151
    CHARGE:  cpu time      0.1667: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time    554.0812: real time    556.7681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2954508E-05  (-0.9433812E-06)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063290 magnetization       3.3696866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.23366846
  -Hartree energ DENC   =    -27090.70652404
  -exchange      EXHF   =      4801.88641122
  -V(xc)+E(xc)   XCENC  =      1967.18152569
  PAW double counting   =    318939.47075009  -318061.94190884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21749198
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78318723 eV

  energy without entropy =    -2095.78318723  energy(sigma->0) =    -2095.78318723
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1858: real time      0.1868
    SETDIJ:  cpu time      2.6778: real time      2.6890
    TRIAL :  cpu time    275.4451: real time    276.7322
    CORREC:  cpu time    277.8312: real time    279.1438
    EDDIAG:  cpu time    273.1712: real time    274.4672
    CHARGE:  cpu time      0.1715: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time    829.4841: real time    833.4010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9435880E-06  (-0.3565694E-06)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063315 magnetization       3.3696839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.23366846
  -Hartree energ DENC   =    -27090.70525795
  -exchange      EXHF   =      4801.88618181
  -V(xc)+E(xc)   XCENC  =      1967.18144262
  PAW double counting   =    318939.25677421  -318061.72792853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21850382
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78318817 eV

  energy without entropy =    -2095.78318817  energy(sigma->0) =    -2095.78318817
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9601


 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  -5.2361       2  -5.0745       3  -5.3695       4  -5.0952       5  -5.1276
       6  -5.1136       7  -5.2147       8  -5.1524       9  -5.1615      10  -5.1607
      11  -5.3192      12  -5.0872      13  -5.1503      14  -5.2555      15  -5.1176
      16  -5.1282      17 -70.6325      18 -70.7520      19 -70.6917      20 -70.7596
      21 -70.7053      22 -70.7072      23 -70.6918      24 -70.7366      25 -70.6833
      26 -71.1377      27 -70.7624      28 -70.6965      29 -70.7288      30 -70.7497
      31 -70.8154      32 -81.9529      33 -82.0405      34 -82.0807      35 -82.1365
      36 -81.9652      37 -81.9566      38 -82.0198      39 -82.0056      40 -82.3269
      41 -81.9620      42 -82.0265      43 -81.9497      44 -82.1605      45 -81.9397
      46 -81.9816      47 -81.9320      48 -81.9557      49 -82.2504      50 -81.9842
      51 -81.9917      52 -81.9476      53 -81.9773      54 -81.9636      55 -81.9447
      56 -82.0232      57 -81.9407      58 -82.3421      59 -82.0101      60 -82.0329
      61 -81.9265      62 -82.0454      63 -81.9388      64 -81.9598      65 -81.6654
      66 -81.6563      67 -81.6140      68 -81.6218      69 -81.6487      70 -81.6159
      71 -81.5853      72 -81.6482      73 -81.5598      74 -83.0289      75 -81.6113
      76 -81.6250      77 -81.5935      78 -81.7038      79 -81.5993      80 -63.5789
      81 -63.3897      82 -63.4135      83 -63.3877      84 -64.0410      85 -63.3776
      86 -63.4251      87 -63.3516      88 -63.3840      89 -63.4319      90 -63.4531
      91 -63.5189      92 -63.4176      93 -63.3664      94 -63.5692      95 -63.4467
      96 -64.4120      97 -64.3757      98 -64.2684      99 -64.2223     100 -64.2209
     101 -64.2619     102 -64.2314     103 -64.2029     104 -64.2709     105 -64.1847
     106 -65.1537     107 -64.2372     108 -64.2531     109 -64.2038     110 -64.3402
     111 -64.2020     112 -63.3015     113 -64.1015     114 -63.3032     115 -63.3243
     116 -63.3050     117 -63.3530     118 -63.3064     119 -63.2932     120 -63.3230
     121 -63.3003     122 -63.5182     123 -63.4699     124 -63.3854     125 -63.2644
     126 -63.4200     127 -63.2925     128 -64.3804     129 -64.2221     130 -64.1304
     131 -64.1400     132 -64.1328     133 -64.1520     134 -64.1194     135 -64.0836
     136 -64.1514     137 -64.0706     138 -65.0607     139 -64.1109     140 -64.1296
     141 -64.0768     142 -64.2819     143 -64.0875     144 -63.9467     145 -63.0751
     146 -63.1552     147 -63.0532     148 -63.1095     149 -63.0777     150 -63.0944
     151 -63.0489     152 -63.1125     153 -63.0304     154 -64.3833     155 -63.0880
     156 -63.0763     157 -63.0779     158 -63.1491     159 -63.0944     160 -64.1349
     161 -64.3162     162 -64.2005     163 -64.1915     164 -64.1025     165 -64.1284
     166 -64.1528     167 -64.1298     168 -64.3204     169 -64.1036     170 -64.3210
     171 -64.1294     172 -64.2658     173 -64.1003     174 -64.1588     175 -64.0758
     176 -63.1153     177 -63.0193     178 -67.0964     179 -63.0745     180 -63.0722
     181 -63.0424     182 -63.1684     183 -63.0594     184 -63.4399     185 -63.1379
     186 -63.1230     187 -63.0420     188 -63.0745     189 -63.1402     190 -63.0567
     191 -63.0720     192 -64.2594     193 -64.1858     194 -64.4797     195 -64.2699
     196 -64.2262     197 -64.1685     198 -64.2905     199 -64.2071     200 -64.2115
     201 -64.5146     202 -64.2106     203 -64.2116     204 -64.1861     205 -64.3134
     206 -64.1829     207 -64.1916     208 -42.9777



 E-fermi :  -1.4509     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4509124517

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1253      1.00000
      2     -23.7592      1.00000
      3     -23.7163      1.00000
      4     -23.6951      1.00000
      5     -23.6194      1.00000
      6     -23.6067      1.00000
      7     -23.5617      1.00000
      8     -23.5333      1.00000
      9     -23.4790      1.00000
     10     -23.3404      1.00000
     11     -23.3267      1.00000
     12     -23.2817      1.00000
     13     -23.2349      1.00000
     14     -23.2102      1.00000
     15     -23.2049      1.00000
     16     -23.1917      1.00000
     17     -23.1580      1.00000
     18     -23.0893      1.00000
     19     -23.0316      1.00000
     20     -22.9905      1.00000
     21     -22.9780      1.00000
     22     -22.9576      1.00000
     23     -22.9402      1.00000
     24     -22.9300      1.00000
     25     -22.9145      1.00000
     26     -22.9066      1.00000
     27     -22.8780      1.00000
     28     -22.8596      1.00000
     29     -22.7833      1.00000
     30     -22.6038      1.00000
     31     -22.5792      1.00000
     32     -22.5448      1.00000
     33     -22.4763      1.00000
     34     -22.4663      1.00000
     35     -22.3843      1.00000
     36     -22.3598      1.00000
     37     -22.3248      1.00000
     38     -22.2982      1.00000
     39     -22.2846      1.00000
     40     -22.2720      1.00000
     41     -22.2658      1.00000
     42     -22.2603      1.00000
     43     -22.2347      1.00000
     44     -22.2221      1.00000
     45     -22.1892      1.00000
     46     -22.1186      1.00000
     47     -21.9572      1.00000
     48     -21.9044      1.00000
     49     -21.8801      1.00000
     50     -21.8592      1.00000
     51     -21.8505      1.00000
     52     -21.8436      1.00000
     53     -21.8404      1.00000
     54     -21.8008      1.00000
     55     -21.7953      1.00000
     56     -21.7782      1.00000
     57     -21.7707      1.00000
     58     -21.7638      1.00000
     59     -21.7606      1.00000
     60     -21.7561      1.00000
     61     -21.7494      1.00000
     62     -21.7488      1.00000
     63     -21.7375      1.00000
     64     -21.7338      1.00000
     65     -21.7270      1.00000
     66     -21.7188      1.00000
     67     -21.7131      1.00000
     68     -21.6594      1.00000
     69     -21.6423      1.00000
     70     -21.6087      1.00000
     71     -21.4951      1.00000
     72     -21.4813      1.00000
     73     -21.4535      1.00000
     74     -21.4129      1.00000
     75     -21.4051      1.00000
     76     -21.3768      1.00000
     77     -21.3628      1.00000
     78     -21.3455      1.00000
     79     -21.3232      1.00000
     80     -21.3168      1.00000
     81     -21.3012      1.00000
     82     -21.2920      1.00000
     83     -21.2746      1.00000
     84     -21.2602      1.00000
     85     -21.2015      1.00000
     86     -21.1669      1.00000
     87     -21.1036      1.00000
     88     -21.0854      1.00000
     89     -21.0801      1.00000
     90     -21.0715      1.00000
     91     -21.0590      1.00000
     92     -21.0478      1.00000
     93     -21.0335      1.00000
     94     -21.0030      1.00000
     95     -20.9941      1.00000
     96     -20.9842      1.00000
     97     -20.9813      1.00000
     98     -20.9614      1.00000
     99     -20.9603      1.00000
    100     -20.9412      1.00000
    101     -20.9337      1.00000
    102     -20.9269      1.00000
    103     -20.9152      1.00000
    104     -20.9051      1.00000
    105     -20.9023      1.00000
    106     -20.8929      1.00000
    107     -20.8835      1.00000
    108     -20.8707      1.00000
    109     -20.8693      1.00000
    110     -20.8664      1.00000
    111     -20.8591      1.00000
    112     -20.8545      1.00000
    113     -20.8218      1.00000
    114     -20.8134      1.00000
    115     -20.7320      1.00000
    116     -20.7170      1.00000
    117     -20.7112      1.00000
    118     -20.6922      1.00000
    119     -20.6632      1.00000
    120     -20.6552      1.00000
    121     -20.6311      1.00000
    122     -20.5486      1.00000
    123     -20.5429      1.00000
    124     -20.5290      1.00000
    125     -20.5104      1.00000
    126     -20.4941      1.00000
    127     -20.4779      1.00000
    128     -20.4531      1.00000
    129     -13.6654      1.00000
    130     -13.6142      1.00000
    131     -13.6030      1.00000
    132     -13.5983      1.00000
    133     -13.5701      1.00000
    134     -13.5376      1.00000
    135     -13.5298      1.00000
    136     -13.5190      1.00000
    137     -13.5104      1.00000
    138     -13.5055      1.00000
    139     -13.4840      1.00000
    140     -13.4756      1.00000
    141     -13.4594      1.00000
    142     -13.4508      1.00000
    143     -13.4405      1.00000
    144     -13.4397      1.00000
    145     -13.4358      1.00000
    146     -13.4352      1.00000
    147     -13.4175      1.00000
    148     -13.4153      1.00000
    149     -13.4123      1.00000
    150     -13.4071      1.00000
    151     -13.4061      1.00000
    152     -13.4039      1.00000
    153     -13.4016      1.00000
    154     -13.3990      1.00000
    155     -13.3930      1.00000
    156     -13.3791      1.00000
    157     -13.3777      1.00000
    158     -13.3757      1.00000
    159     -13.3751      1.00000
    160     -13.3745      1.00000
    161     -13.3671      1.00000
    162     -13.3643      1.00000
    163     -13.3640      1.00000
    164     -13.3540      1.00000
    165     -13.3537      1.00000
    166     -13.3512      1.00000
    167     -13.3501      1.00000
    168     -13.3409      1.00000
    169     -13.3339      1.00000
    170     -13.3322      1.00000
    171     -13.3316      1.00000
    172     -13.3222      1.00000
    173     -13.3162      1.00000
    174     -13.3008      1.00000
    175     -13.2917      1.00000
    176     -13.2819      1.00000
    177     -11.7438      1.00000
    178     -11.4734      1.00000
    179     -11.4022      1.00000
    180     -11.2892      1.00000
    181     -11.1179      1.00000
    182     -11.0487      1.00000
    183     -10.8978      1.00000
    184     -10.8796      1.00000
    185     -10.7923      1.00000
    186     -10.7485      1.00000
    187     -10.7319      1.00000
    188     -10.6730      1.00000
    189     -10.6161      1.00000
    190     -10.5962      1.00000
    191     -10.5654      1.00000
    192     -10.4711      1.00000
    193     -10.3146      1.00000
    194     -10.1881      1.00000
    195     -10.1476      1.00000
    196     -10.1035      1.00000
    197     -10.0811      1.00000
    198     -10.0108      1.00000
    199     -10.0049      1.00000
    200      -9.9520      1.00000
    201      -9.8766      1.00000
    202      -9.8350      1.00000
    203      -9.8205      1.00000
    204      -9.7590      1.00000
    205      -9.7031      1.00000
    206      -9.6075      1.00000
    207      -9.5251      1.00000
    208      -9.3734      1.00000
    209      -9.2582      1.00000
    210      -9.2320      1.00000
    211      -9.0571      1.00000
    212      -8.9741      1.00000
    213      -8.9093      1.00000
    214      -8.8621      1.00000
    215      -8.8331      1.00000
    216      -8.8145      1.00000
    217      -8.8021      1.00000
    218      -8.7765      1.00000
    219      -8.7552      1.00000
    220      -8.7530      1.00000
    221      -8.6358      1.00000
    222      -8.5555      1.00000
    223      -8.4754      1.00000
    224      -8.4050      1.00000
    225      -8.3565      1.00000
    226      -8.2345      1.00000
    227      -8.1809      1.00000
    228      -8.1629      1.00000
    229      -8.0535      1.00000
    230      -8.0242      1.00000
    231      -8.0011      1.00000
    232      -7.9707      1.00000
    233      -7.9588      1.00000
    234      -7.9207      1.00000
    235      -7.8948      1.00000
    236      -7.8894      1.00000
    237      -7.8855      1.00000
    238      -7.8432      1.00000
    239      -7.8316      1.00000
    240      -7.8148      1.00000
    241      -7.8094      1.00000
    242      -7.7855      1.00000
    243      -7.7642      1.00000
    244      -7.7358      1.00000
    245      -7.7125      1.00000
    246      -7.7028      1.00000
    247      -7.6603      1.00000
    248      -7.6522      1.00000
    249      -7.6301      1.00000
    250      -7.5737      1.00000
    251      -7.5176      1.00000
    252      -7.5069      1.00000
    253      -7.4973      1.00000
    254      -7.4718      1.00000
    255      -7.4402      1.00000
    256      -7.4332      1.00000
    257      -7.3891      1.00000
    258      -7.3465      1.00000
    259      -7.3204      1.00000
    260      -7.2905      1.00000
    261      -7.2593      1.00000
    262      -7.0694      1.00000
    263      -6.8963      1.00000
    264      -6.8491      1.00000
    265      -6.8299      1.00000
    266      -6.7770      1.00000
    267      -6.7543      1.00000
    268      -6.7374      1.00000
    269      -6.7086      1.00000
    270      -6.6958      1.00000
    271      -6.6938      1.00000
    272      -6.6750      1.00000
    273      -6.6702      1.00000
    274      -6.6467      1.00000
    275      -6.6231      1.00000
    276      -6.5950      1.00000
    277      -6.5867      1.00000
    278      -6.5669      1.00000
    279      -6.5338      1.00000
    280      -6.5229      1.00000
    281      -6.5105      1.00000
    282      -6.4696      1.00000
    283      -6.4341      1.00000
    284      -6.4274      1.00000
    285      -6.3736      1.00000
    286      -6.3666      1.00000
    287      -6.3619      1.00000
    288      -6.3410      1.00000
    289      -6.3306      1.00000
    290      -6.3110      1.00000
    291      -6.2741      1.00000
    292      -6.2511      1.00000
    293      -6.2331      1.00000
    294      -6.2293      1.00000
    295      -6.2037      1.00000
    296      -6.1948      1.00000
    297      -6.1844      1.00000
    298      -6.1727      1.00000
    299      -6.1395      1.00000
    300      -6.1090      1.00000
    301      -6.1063      1.00000
    302      -6.0832      1.00000
    303      -6.0630      1.00000
    304      -6.0300      1.00000
    305      -6.0191      1.00000
    306      -6.0107      1.00000
    307      -6.0062      1.00000
    308      -5.9835      1.00000
    309      -5.9540      1.00000
    310      -5.9198      1.00000
    311      -5.8578      1.00000
    312      -5.8352      1.00000
    313      -5.7915      1.00000
    314      -5.7458      1.00000
    315      -5.7324      1.00000
    316      -5.7098      1.00000
    317      -5.6648      1.00000
    318      -5.6324      1.00000
    319      -5.5969      1.00000
    320      -5.5076      1.00000
    321      -5.4549      1.00000
    322      -5.4498      1.00000
    323      -5.4021      1.00000
    324      -5.3662      1.00000
    325      -5.3548      1.00000
    326      -5.3344      1.00000
    327      -5.3215      1.00000
    328      -5.2970      1.00000
    329      -5.2940      1.00000
    330      -5.2705      1.00000
    331      -5.2590      1.00000
    332      -5.2437      1.00000
    333      -5.2002      1.00000
    334      -5.1899      1.00000
    335      -5.1651      1.00000
    336      -5.1467      1.00000
    337      -5.1217      1.00000
    338      -5.0936      1.00000
    339      -5.0794      1.00000
    340      -5.0502      1.00000
    341      -5.0218      1.00000
    342      -4.9838      1.00000
    343      -4.9615      1.00000
    344      -4.9517      1.00000
    345      -4.9331      1.00000
    346      -4.9281      1.00000
    347      -4.9115      1.00000
    348      -4.9044      1.00000
    349      -4.8831      1.00000
    350      -4.8720      1.00000
    351      -4.8552      1.00000
    352      -4.8384      1.00000
    353      -4.8049      1.00000
    354      -4.7948      1.00000
    355      -4.7761      1.00000
    356      -4.7617      1.00000
    357      -4.7561      1.00000
    358      -4.7303      1.00000
    359      -4.7261      1.00000
    360      -4.7050      1.00000
    361      -4.6996      1.00000
    362      -4.6869      1.00000
    363      -4.6657      1.00000
    364      -4.6587      1.00000
    365      -4.6417      1.00000
    366      -4.6355      1.00000
    367      -4.6105      1.00000
    368      -4.6014      1.00000
    369      -4.5780      1.00000
    370      -4.5636      1.00000
    371      -4.5582      1.00000
    372      -4.5447      1.00000
    373      -4.5299      1.00000
    374      -4.5224      1.00000
    375      -4.5093      1.00000
    376      -4.4947      1.00000
    377      -4.4822      1.00000
    378      -4.4537      1.00000
    379      -4.4463      1.00000
    380      -4.4329      1.00000
    381      -4.4215      1.00000
    382      -4.4127      1.00000
    383      -4.4014      1.00000
    384      -4.3995      1.00000
    385      -4.3930      1.00000
    386      -4.3768      1.00000
    387      -4.3676      1.00000
    388      -4.3562      1.00000
    389      -4.3451      1.00000
    390      -4.3201      1.00000
    391      -4.3067      1.00000
    392      -4.2950      1.00000
    393      -4.2731      1.00000
    394      -4.2666      1.00000
    395      -4.2432      1.00000
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    398      -4.2058      1.00000
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    400      -4.1603      1.00000
    401      -4.1432      1.00000
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    405      -4.0887      1.00000
    406      -4.0706      1.00000
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    411      -3.9873      1.00000
    412      -3.9573      1.00000
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    415      -3.9103      1.00000
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    419      -3.8428      1.00000
    420      -3.8331      1.00000
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    423      -3.7670      1.00000
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    425      -3.7297      1.00000
    426      -3.7222      1.00000
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    428      -3.6907      1.00000
    429      -3.6747      1.00000
    430      -3.6611      1.00000
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    450      -3.4215      1.00000
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    455      -3.3625      1.00000
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    458      -3.3140      1.00000
    459      -3.2949      1.00000
    460      -3.2858      1.00000
    461      -3.2752      1.00000
    462      -3.2642      1.00000
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    471      -3.1705      1.00000
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    565       0.5134      0.00000
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    674      10.5998      0.00000
    675      10.6069      0.00000
    676      10.6300      0.00000
 Fermi energy:        -1.4509124517

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7456      1.00000
      2     -23.8445      1.00000
      3     -23.7373      1.00000
      4     -23.7059      1.00000
      5     -23.6882      1.00000
      6     -23.6185      1.00000
      7     -23.5554      1.00000
      8     -23.5328      1.00000
      9     -23.4861      1.00000
     10     -23.4768      1.00000
     11     -23.3249      1.00000
     12     -23.3097      1.00000
     13     -23.2743      1.00000
     14     -23.2320      1.00000
     15     -23.2081      1.00000
     16     -23.2052      1.00000
     17     -23.1940      1.00000
     18     -23.1575      1.00000
     19     -23.0613      1.00000
     20     -23.0210      1.00000
     21     -22.9835      1.00000
     22     -22.9704      1.00000
     23     -22.9483      1.00000
     24     -22.9394      1.00000
     25     -22.9259      1.00000
     26     -22.9145      1.00000
     27     -22.9064      1.00000
     28     -22.8780      1.00000
     29     -22.8596      1.00000
     30     -22.7076      1.00000
     31     -22.6086      1.00000
     32     -22.5582      1.00000
     33     -22.5375      1.00000
     34     -22.4662      1.00000
     35     -22.4427      1.00000
     36     -22.3751      1.00000
     37     -22.3547      1.00000
     38     -22.3186      1.00000
     39     -22.2958      1.00000
     40     -22.2800      1.00000
     41     -22.2713      1.00000
     42     -22.2581      1.00000
     43     -22.2451      1.00000
     44     -22.2222      1.00000
     45     -22.1992      1.00000
     46     -22.1637      1.00000
     47     -22.1084      1.00000
     48     -21.9543      1.00000
     49     -21.9035      1.00000
     50     -21.8776      1.00000
     51     -21.8550      1.00000
     52     -21.8434      1.00000
     53     -21.8416      1.00000
     54     -21.8007      1.00000
     55     -21.7945      1.00000
     56     -21.7712      1.00000
     57     -21.7638      1.00000
     58     -21.7612      1.00000
     59     -21.7561      1.00000
     60     -21.7501      1.00000
     61     -21.7495      1.00000
     62     -21.7375      1.00000
     63     -21.7339      1.00000
     64     -21.7271      1.00000
     65     -21.7187      1.00000
     66     -21.7131      1.00000
     67     -21.6738      1.00000
     68     -21.5382      1.00000
     69     -21.5041      1.00000
     70     -21.4733      1.00000
     71     -21.4363      1.00000
     72     -21.4109      1.00000
     73     -21.4016      1.00000
     74     -21.3795      1.00000
     75     -21.3587      1.00000
     76     -21.3436      1.00000
     77     -21.3372      1.00000
     78     -21.3171      1.00000
     79     -21.3020      1.00000
     80     -21.2936      1.00000
     81     -21.2757      1.00000
     82     -21.2690      1.00000
     83     -21.2581      1.00000
     84     -21.2370      1.00000
     85     -21.1708      1.00000
     86     -21.1450      1.00000
     87     -21.0895      1.00000
     88     -21.0797      1.00000
     89     -21.0712      1.00000
     90     -21.0676      1.00000
     91     -21.0583      1.00000
     92     -21.0334      1.00000
     93     -21.0026      1.00000
     94     -20.9935      1.00000
     95     -20.9836      1.00000
     96     -20.9814      1.00000
     97     -20.9615      1.00000
     98     -20.9582      1.00000
     99     -20.9561      1.00000
    100     -20.9371      1.00000
    101     -20.9286      1.00000
    102     -20.9198      1.00000
    103     -20.9144      1.00000
    104     -20.9048      1.00000
    105     -20.8988      1.00000
    106     -20.8921      1.00000
    107     -20.8834      1.00000
    108     -20.8706      1.00000
    109     -20.8692      1.00000
    110     -20.8658      1.00000
    111     -20.8587      1.00000
    112     -20.8544      1.00000
    113     -20.8218      1.00000
    114     -20.8134      1.00000
    115     -20.7316      1.00000
    116     -20.7168      1.00000
    117     -20.7112      1.00000
    118     -20.6922      1.00000
    119     -20.6632      1.00000
    120     -20.6552      1.00000
    121     -20.6311      1.00000
    122     -20.5486      1.00000
    123     -20.5428      1.00000
    124     -20.5290      1.00000
    125     -20.5104      1.00000
    126     -20.4941      1.00000
    127     -20.4779      1.00000
    128     -20.4531      1.00000
    129     -13.6653      1.00000
    130     -13.6139      1.00000
    131     -13.6030      1.00000
    132     -13.5973      1.00000
    133     -13.5701      1.00000
    134     -13.5373      1.00000
    135     -13.5298      1.00000
    136     -13.5191      1.00000
    137     -13.5096      1.00000
    138     -13.5051      1.00000
    139     -13.4838      1.00000
    140     -13.4755      1.00000
    141     -13.4594      1.00000
    142     -13.4495      1.00000
    143     -13.4404      1.00000
    144     -13.4397      1.00000
    145     -13.4358      1.00000
    146     -13.4352      1.00000
    147     -13.4175      1.00000
    148     -13.4152      1.00000
    149     -13.4123      1.00000
    150     -13.4071      1.00000
    151     -13.4061      1.00000
    152     -13.4039      1.00000
    153     -13.4016      1.00000
    154     -13.3990      1.00000
    155     -13.3930      1.00000
    156     -13.3791      1.00000
    157     -13.3777      1.00000
    158     -13.3757      1.00000
    159     -13.3750      1.00000
    160     -13.3745      1.00000
    161     -13.3671      1.00000
    162     -13.3643      1.00000
    163     -13.3640      1.00000
    164     -13.3539      1.00000
    165     -13.3537      1.00000
    166     -13.3512      1.00000
    167     -13.3501      1.00000
    168     -13.3409      1.00000
    169     -13.3338      1.00000
    170     -13.3322      1.00000
    171     -13.3316      1.00000
    172     -13.3222      1.00000
    173     -13.3162      1.00000
    174     -13.3008      1.00000
    175     -13.2917      1.00000
    176     -13.2819      1.00000
    177     -11.7515      1.00000
    178     -11.4507      1.00000
    179     -11.3758      1.00000
    180     -11.2798      1.00000
    181     -11.0655      1.00000
    182     -11.0295      1.00000
    183     -10.8791      1.00000
    184     -10.8373      1.00000
    185     -10.7475      1.00000
    186     -10.7433      1.00000
    187     -10.6838      1.00000
    188     -10.6444      1.00000
    189     -10.6037      1.00000
    190     -10.5828      1.00000
    191     -10.5410      1.00000
    192     -10.4490      1.00000
    193     -10.2268      1.00000
    194     -10.1440      1.00000
    195     -10.1025      1.00000
    196     -10.0412      1.00000
    197     -10.0094      1.00000
    198      -9.9857      1.00000
    199      -9.9490      1.00000
    200      -9.8712      1.00000
    201      -9.8449      1.00000
    202      -9.7954      1.00000
    203      -9.7573      1.00000
    204      -9.7007      1.00000
    205      -9.3676      1.00000
    206      -9.1553      1.00000
    207      -8.9965      1.00000
    208      -8.9628      1.00000
    209      -8.9004      1.00000
    210      -8.8694      1.00000
    211      -8.8338      1.00000
    212      -8.8229      1.00000
    213      -8.8058      1.00000
    214      -8.7751      1.00000
    215      -8.7622      1.00000
    216      -8.6658      1.00000
    217      -8.5847      1.00000
    218      -8.5621      1.00000
    219      -8.4120      1.00000
    220      -8.3963      1.00000
    221      -8.3251      1.00000
    222      -8.2702      1.00000
    223      -8.2198      1.00000
    224      -8.1724      1.00000
    225      -8.0972      1.00000
    226      -8.0215      1.00000
    227      -7.9880      1.00000
    228      -7.9573      1.00000
    229      -7.9384      1.00000
    230      -7.9181      1.00000
    231      -7.8976      1.00000
    232      -7.8906      1.00000
    233      -7.8745      1.00000
    234      -7.8647      1.00000
    235      -7.8285      1.00000
    236      -7.8183      1.00000
    237      -7.8071      1.00000
    238      -7.7873      1.00000
    239      -7.7625      1.00000
    240      -7.7347      1.00000
    241      -7.7236      1.00000
    242      -7.7047      1.00000
    243      -7.6750      1.00000
    244      -7.6628      1.00000
    245      -7.6531      1.00000
    246      -7.5812      1.00000
    247      -7.5293      1.00000
    248      -7.5199      1.00000
    249      -7.5109      1.00000
    250      -7.4831      1.00000
    251      -7.4548      1.00000
    252      -7.4456      1.00000
    253      -7.3965      1.00000
    254      -7.3701      1.00000
    255      -7.3470      1.00000
    256      -7.3201      1.00000
    257      -7.2916      1.00000
    258      -7.2402      1.00000
    259      -6.9796      1.00000
    260      -6.8884      1.00000
    261      -6.8666      1.00000
    262      -6.8423      1.00000
    263      -6.7869      1.00000
    264      -6.7645      1.00000
    265      -6.7521      1.00000
    266      -6.7380      1.00000
    267      -6.7086      1.00000
    268      -6.6964      1.00000
    269      -6.6832      1.00000
    270      -6.6797      1.00000
    271      -6.6620      1.00000
    272      -6.6466      1.00000
    273      -6.6274      1.00000
    274      -6.5859      1.00000
    275      -6.5693      1.00000
    276      -6.5487      1.00000
    277      -6.5373      1.00000
    278      -6.5235      1.00000
    279      -6.4982      1.00000
    280      -6.4595      1.00000
    281      -6.4342      1.00000
    282      -6.4092      1.00000
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    285      -6.3641      1.00000
    286      -6.3562      1.00000
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    289      -6.2963      1.00000
    290      -6.2449      1.00000
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    292      -6.2212      1.00000
    293      -6.1984      1.00000
    294      -6.1915      1.00000
    295      -6.1809      1.00000
    296      -6.1448      1.00000
    297      -6.1360      1.00000
    298      -6.1157      1.00000
    299      -6.0967      1.00000
    300      -6.0770      1.00000
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    305      -5.9990      1.00000
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    310      -5.8019      1.00000
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    313      -5.7079      1.00000
    314      -5.6619      1.00000
    315      -5.6589      1.00000
    316      -5.5126      1.00000
    317      -5.5054      1.00000
    318      -5.4633      1.00000
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    336      -5.0661      1.00000
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    372      -4.5121      1.00000
    373      -4.4875      1.00000
    374      -4.4747      1.00000
    375      -4.4618      1.00000
    376      -4.4508      1.00000
    377      -4.4383      1.00000
    378      -4.4290      1.00000
    379      -4.4154      1.00000
    380      -4.4031      1.00000
    381      -4.3987      1.00000
    382      -4.3945      1.00000
    383      -4.3806      1.00000
    384      -4.3651      1.00000
    385      -4.3496      1.00000
    386      -4.3467      1.00000
    387      -4.3291      1.00000
    388      -4.2996      1.00000
    389      -4.2978      1.00000
    390      -4.2862      1.00000
    391      -4.2529      1.00000
    392      -4.2382      1.00000
    393      -4.2330      1.00000
    394      -4.2135      1.00000
    395      -4.1960      1.00000
    396      -4.1894      1.00000
    397      -4.1584      1.00000
    398      -4.1474      1.00000
    399      -4.1253      1.00000
    400      -4.1066      1.00000
    401      -4.0978      1.00000
    402      -4.0922      1.00000
    403      -4.0743      1.00000
    404      -4.0530      1.00000
    405      -4.0375      1.00000
    406      -4.0059      1.00000
    407      -3.9885      1.00000
    408      -3.9719      1.00000
    409      -3.9603      1.00000
    410      -3.9372      1.00000
    411      -3.9328      1.00000
    412      -3.9214      1.00000
    413      -3.9076      1.00000
    414      -3.8760      1.00000
    415      -3.8751      1.00000
    416      -3.8568      1.00000
    417      -3.8268      1.00000
    418      -3.8159      1.00000
    419      -3.7955      1.00000
    420      -3.7934      1.00000
    421      -3.7678      1.00000
    422      -3.7421      1.00000
    423      -3.7289      1.00000
    424      -3.7058      1.00000
    425      -3.6897      1.00000
    426      -3.6870      1.00000
    427      -3.6739      1.00000
    428      -3.6580      1.00000
    429      -3.6309      1.00000
    430      -3.6129      1.00000
    431      -3.5942      1.00000
    432      -3.5795      1.00000
    433      -3.5772      1.00000
    434      -3.5721      1.00000
    435      -3.5544      1.00000
    436      -3.5194      1.00000
    437      -3.5061      1.00000
    438      -3.5019      1.00000
    439      -3.4845      1.00000
    440      -3.4821      1.00000
    441      -3.4745      1.00000
    442      -3.4622      1.00000
    443      -3.4574      1.00000
    444      -3.4465      1.00000
    445      -3.4379      1.00000
    446      -3.4220      1.00000
    447      -3.4184      1.00000
    448      -3.4066      1.00000
    449      -3.3992      1.00000
    450      -3.3975      1.00000
    451      -3.3812      1.00000
    452      -3.3662      1.00000
    453      -3.3327      1.00000
    454      -3.3153      1.00000
    455      -3.3068      1.00000
    456      -3.2975      1.00000
    457      -3.2809      1.00000
    458      -3.2780      1.00000
    459      -3.2588      1.00000
    460      -3.2527      1.00000
    461      -3.2364      1.00000
    462      -3.2284      1.00000
    463      -3.2238      1.00000
    464      -3.2068      1.00000
    465      -3.1908      1.00000
    466      -3.1837      1.00000
    467      -3.1757      1.00000
    468      -3.1597      1.00000
    469      -3.1440      1.00000
    470      -3.1389      1.00000
    471      -3.1302      1.00000
    472      -3.1166      1.00000
    473      -3.1003      1.00000
    474      -3.0806      1.00000
    475      -3.0621      1.00000
    476      -3.0583      1.00000
    477      -3.0435      1.00000
    478      -3.0235      1.00000
    479      -3.0190      1.00000
    480      -3.0147      1.00000
    481      -3.0030      1.00000
    482      -2.9972      1.00000
    483      -2.9858      1.00000
    484      -2.9783      1.00000
    485      -2.9674      1.00000
    486      -2.9530      1.00000
    487      -2.9390      1.00000
    488      -2.9316      1.00000
    489      -2.9073      1.00000
    490      -2.9004      1.00000
    491      -2.8885      1.00000
    492      -2.8613      1.00000
    493      -2.8463      1.00000
    494      -2.8425      1.00000
    495      -2.8262      1.00000
    496      -2.8252      1.00000
    497      -2.8126      1.00000
    498      -2.8066      1.00000
    499      -2.7972      1.00000
    500      -2.7804      1.00000
    501      -2.7690      1.00000
    502      -2.7547      1.00000
    503      -2.7404      1.00000
    504      -2.7280      1.00000
    505      -2.7156      1.00000
    506      -2.7064      1.00000
    507      -2.6965      1.00000
    508      -2.6900      1.00000
    509      -2.6741      1.00000
    510      -2.6623      1.00000
    511      -2.6517      1.00000
    512      -2.6474      1.00000
    513      -2.6434      1.00000
    514      -2.6230      1.00000
    515      -2.5972      1.00000
    516      -2.5887      1.00000
    517      -2.5618      1.00000
    518      -2.5552      1.00000
    519      -2.5461      1.00000
    520      -2.5279      1.00000
    521      -2.5224      1.00000
    522      -2.5071      1.00000
    523      -2.4932      1.00000
    524      -2.4888      1.00000
    525      -2.4809      1.00000
    526      -2.4584      1.00000
    527      -2.4557      1.00000
    528      -2.4453      1.00000
    529      -2.4276      1.00000
    530      -2.4082      1.00000
    531      -2.3902      1.00000
    532      -2.3780      1.00000
    533      -2.3748      1.00000
    534      -2.3672      1.00000
    535      -2.3204      1.00000
    536      -2.3059      1.00000
    537      -2.2942      1.00000
    538      -2.2842      1.00000
    539      -2.2713      1.00000
    540      -2.2533      1.00000
    541      -2.1956      1.00000
    542      -2.1801      1.00000
    543      -2.1553      1.00000
    544      -2.1287      1.00000
    545      -2.0872      1.00000
    546      -2.0647      1.00000
    547      -2.0134      1.00000
    548      -2.0001      1.00000
    549      -1.9623      1.00000
    550      -1.9272      1.00000
    551      -1.9068      1.00000
    552      -1.9004      1.00000
    553      -1.8947      1.00000
    554      -1.8746      1.00000
    555      -1.8647      1.00000
    556      -1.8547      1.00000
    557      -1.8268      1.00000
    558      -1.7997      1.00000
    559      -1.7731      1.00000
    560      -1.7531      1.00000
    561       3.5131      0.00000
    562       3.6093      0.00000
    563       3.8579      0.00000
    564       4.2945      0.00000
    565       4.4745      0.00000
    566       5.8211      0.00000
    567       6.9502      0.00000
    568       7.1106      0.00000
    569       7.1452      0.00000
    570       7.1638      0.00000
    571       7.2407      0.00000
    572       7.2680      0.00000
    573       7.3285      0.00000
    574       7.3390      0.00000
    575       7.4568      0.00000
    576       7.5269      0.00000
    577       7.5626      0.00000
    578       7.5896      0.00000
    579       7.9500      0.00000
    580       8.2181      0.00000
    581       8.3264      0.00000
    582       8.3671      0.00000
    583       8.3798      0.00000
    584       8.4400      0.00000
    585       8.4529      0.00000
    586       8.4661      0.00000
    587       8.5309      0.00000
    588       8.5629      0.00000
    589       8.6089      0.00000
    590       8.6508      0.00000
    591       8.6870      0.00000
    592       8.7332      0.00000
    593       8.8428      0.00000
    594       8.8512      0.00000
    595       8.8758      0.00000
    596       8.9594      0.00000
    597       8.9949      0.00000
    598       9.0231      0.00000
    599       9.1104      0.00000
    600       9.1191      0.00000
    601       9.1789      0.00000
    602       9.1877      0.00000
    603       9.2215      0.00000
    604       9.2374      0.00000
    605       9.2640      0.00000
    606       9.2841      0.00000
    607       9.2981      0.00000
    608       9.3046      0.00000
    609       9.3195      0.00000
    610       9.3355      0.00000
    611       9.3665      0.00000
    612       9.3843      0.00000
    613       9.3937      0.00000
    614       9.4103      0.00000
    615       9.4263      0.00000
    616       9.4467      0.00000
    617       9.4813      0.00000
    618       9.4883      0.00000
    619       9.4937      0.00000
    620       9.5286      0.00000
    621       9.5526      0.00000
    622       9.5975      0.00000
    623       9.6090      0.00000
    624       9.6234      0.00000
    625       9.6795      0.00000
    626       9.6834      0.00000
    627       9.6882      0.00000
    628       9.7286      0.00000
    629       9.7400      0.00000
    630       9.7704      0.00000
    631       9.7929      0.00000
    632       9.7947      0.00000
    633       9.8109      0.00000
    634       9.8250      0.00000
    635       9.8306      0.00000
    636       9.8362      0.00000
    637       9.8450      0.00000
    638       9.8589      0.00000
    639       9.8714      0.00000
    640       9.8789      0.00000
    641       9.9149      0.00000
    642       9.9412      0.00000
    643       9.9786      0.00000
    644       9.9881      0.00000
    645      10.0118      0.00000
    646      10.0464      0.00000
    647      10.0666      0.00000
    648      10.0912      0.00000
    649      10.1221      0.00000
    650      10.1454      0.00000
    651      10.1626      0.00000
    652      10.1948      0.00000
    653      10.2149      0.00000
    654      10.2424      0.00000
    655      10.2483      0.00000
    656      10.2583      0.00000
    657      10.3022      0.00000
    658      10.3187      0.00000
    659      10.3370      0.00000
    660      10.3569      0.00000
    661      10.3652      0.00000
    662      10.3753      0.00000
    663      10.3895      0.00000
    664      10.4016      0.00000
    665      10.4308      0.00000
    666      10.4325      0.00000
    667      10.4891      0.00000
    668      10.5160      0.00000
    669      10.5348      0.00000
    670      10.5450      0.00000
    671      10.5634      0.00000
    672      10.5778      0.00000
    673      10.5910      0.00000
    674      10.5972      0.00000
    675      10.6098      0.00000
    676      10.6498      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
-14.268  -0.002  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.002 -14.286  -0.004  -0.001 -13.317  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.317  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.317  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.317  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.820  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.575   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.820  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.575   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   6.096
   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   0.900
   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        0.423   0.468   0.000   0.891
   25        0.423   0.468   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   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        0.667   1.032   0.000   1.700
   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   1.701
   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   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   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   1.025   0.000   1.691
   64        0.670   1.035   0.000   1.704
   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   1.689
   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   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   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   3.703   0.000   5.262
   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.255
   86        1.557   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        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   0.000   5.284
  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        1.559   3.733   0.000   5.291
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   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   3.697   0.000   5.255
  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   3.745   0.000   5.301
  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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.666   0.000   5.230
  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   3.687   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   3.724   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   5.286
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  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   3.695   0.000   5.254
  177        1.559   3.693   0.000   5.253
  178        1.598   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.294
  200        1.560   3.733   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.482   6.278 873.576



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.136   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    513.1801: real time    515.4096
    FORNL :  cpu time      0.8169: real time      0.8208
    STRESS:  cpu time      2.4634: real time      2.4748
    FORCOR:  cpu time      0.1957: real time      0.1966
    OFIELD:  cpu time      0.0004: real time      0.0004

  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  -14534.00166-13342.16552-14538.72820   296.89376  -255.62570   850.65581
  Hartree  8694.04845  9746.08691  8650.56937   183.42335  -186.59397   692.84226
  E(xc)   -3261.17872 -3257.16188 -3260.35018    -0.92336     0.09714     0.38765
  Local  -10005.71292-12231.26861 -9920.70509  -474.62042   443.00274 -1543.12651
  n-local  -530.51792  -580.53380  -543.94485    13.10840    -2.02462    -4.63474
  augment   652.16388   658.26818   651.90274    -4.12804     0.23154    -0.36555
  Kinetic 19624.83614 19640.18113 19609.45750   -11.33426    11.72755     2.71003
  Fock    -3085.22888 -3082.20193 -3084.68336    -0.10307    -1.03486     0.47059
  -------------------------------------------------------------------------------------
  Total     -48.37125   -51.57514   -39.26169     2.31637     9.77982    -1.06047
  in kB     -25.57101   -27.26472   -20.75533     1.22453     5.17001    -0.56061
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.524E+01 -.613E+01 0.237E+02   -.564E+01 0.641E+01 -.233E+02   0.293E+00 -.201E+00 -.331E+00
   0.205E+01 -.986E+01 0.252E+02   -.238E+01 0.956E+01 -.246E+02   0.240E+00 0.224E+00 -.415E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.942E+01 -.307E+02   -.479E+00 0.982E+00 -.439E+00
   0.532E+01 -.798E+01 0.288E+02   -.555E+01 0.763E+01 -.283E+02   0.167E+00 0.255E+00 -.352E+00
   0.365E+01 -.560E+01 0.275E+02   -.395E+01 0.537E+01 -.270E+02   0.219E+00 0.171E+00 -.391E+00
   0.691E+01 -.716E+01 0.238E+02   -.716E+01 0.686E+01 -.234E+02   0.185E+00 0.216E+00 -.344E+00
   -.142E+02 -.132E+02 0.355E+02   0.134E+02 0.127E+02 -.348E+02   0.597E+00 0.395E+00 -.488E+00
   0.253E+01 -.865E+00 0.182E+02   -.292E+01 0.669E+00 -.179E+02   0.286E+00 0.144E+00 -.189E+00
   -.554E+01 0.149E+02 -.289E+02   0.562E+01 -.143E+02 0.282E+02   -.585E-01 -.480E+00 0.464E+00
   -.678E+01 0.429E+01 -.203E+02   0.697E+01 -.403E+01 0.200E+02   -.139E+00 -.191E+00 0.201E+00
   -.559E+00 -.148E+02 -.381E+02   0.991E+00 0.141E+02 0.370E+02   -.318E+00 0.482E+00 0.789E+00
   -.429E+01 0.532E+01 -.255E+02   0.461E+01 -.506E+01 0.251E+02   -.240E+00 -.189E+00 0.339E+00
   -.317E+01 0.905E+01 -.264E+02   0.361E+01 -.861E+01 0.258E+02   -.321E+00 -.318E+00 0.441E+00
   -.558E+01 0.199E+01 -.324E+02   0.607E+01 -.200E+01 0.324E+02   -.362E+00 0.757E-02 0.166E-01
   -.354E+01 0.554E+01 -.276E+02   0.390E+01 -.531E+01 0.269E+02   -.265E+00 -.166E+00 0.497E+00
   -.462E+01 0.420E+01 -.277E+02   0.489E+01 -.392E+01 0.273E+02   -.201E+00 -.207E+00 0.323E+00
   -.139E+02 -.163E+01 -.464E+01   0.130E+02 0.142E+01 0.393E+01   0.927E+00 0.226E+00 0.735E+00
   -.107E+02 -.702E+01 -.693E+01   0.997E+01 0.632E+01 0.620E+01   0.789E+00 0.764E+00 0.758E+00
   -.119E+02 -.789E+01 -.528E+01   0.112E+02 0.714E+01 0.443E+01   0.751E+00 0.817E+00 0.883E+00
   -.119E+02 -.881E+01 -.407E+01   0.114E+02 0.821E+01 0.338E+01   0.555E+00 0.655E+00 0.715E+00
   -.116E+02 -.585E+01 -.724E+01   0.108E+02 0.524E+01 0.638E+01   0.795E+00 0.664E+00 0.895E+00
   -.127E+02 -.530E+01 -.542E+01   0.120E+02 0.468E+01 0.468E+01   0.829E+00 0.671E+00 0.771E+00
   -.112E+02 -.833E+01 -.610E+01   0.105E+02 0.768E+01 0.528E+01   0.782E+00 0.694E+00 0.848E+00
   0.121E+02 0.779E+01 0.589E+01   -.113E+02 -.718E+01 -.514E+01   -.790E+00 -.666E+00 -.777E+00
   0.128E+02 0.497E+01 0.526E+01   -.121E+02 -.440E+01 -.447E+01   -.786E+00 -.625E+00 -.815E+00
   0.162E+02 0.915E+01 0.649E+01   -.157E+02 -.735E+01 -.717E+01   -.525E+00 -.191E+01 0.731E+00
   0.119E+02 0.816E+01 0.607E+01   -.112E+02 -.759E+01 -.502E+01   -.748E+00 -.629E+00 -.109E+01
   0.111E+02 0.695E+01 0.413E+01   -.102E+02 -.622E+01 -.349E+01   -.882E+00 -.794E+00 -.670E+00
   0.101E+02 0.184E+01 0.211E+01   -.939E+01 -.123E+01 -.123E+01   -.731E+00 -.665E+00 -.922E+00
   0.123E+02 0.699E+01 0.737E+01   -.114E+02 -.622E+01 -.669E+01   -.972E+00 -.845E+00 -.717E+00
   0.130E+02 0.976E+01 0.241E+01   -.121E+02 -.927E+01 -.149E+01   -.970E+00 -.534E+00 -.952E+00
   -.188E+02 -.146E+02 -.173E+02   0.210E+02 0.147E+02 0.169E+02   -.209E+01 -.159E+00 0.402E+00
   -.167E+02 -.170E+02 -.216E+02   0.190E+02 0.177E+02 0.209E+02   -.225E+01 -.705E+00 0.719E+00
   -.220E+02 -.131E+02 -.127E+02   0.244E+02 0.129E+02 0.119E+02   -.241E+01 0.145E+00 0.818E+00
   -.179E+02 -.598E+01 -.187E+02   0.203E+02 0.607E+01 0.187E+02   -.238E+01 -.897E-01 0.361E-01
   -.175E+02 -.108E+02 -.186E+02   0.195E+02 0.110E+02 0.180E+02   -.198E+01 -.188E+00 0.636E+00
   -.193E+02 -.139E+02 -.169E+02   0.215E+02 0.144E+02 0.165E+02   -.217E+01 -.438E+00 0.345E+00
   -.195E+02 -.113E+02 -.166E+02   0.212E+02 0.116E+02 0.160E+02   -.165E+01 -.255E+00 0.547E+00
   -.186E+02 -.974E+01 -.201E+02   0.208E+02 0.997E+01 0.197E+02   -.215E+01 -.233E+00 0.387E+00
   0.256E+02 0.133E+02 0.211E+02   -.294E+02 -.124E+02 -.198E+02   0.368E+01 -.882E+00 -.137E+01
   0.198E+02 0.139E+02 0.188E+02   -.219E+02 -.141E+02 -.182E+02   0.206E+01 0.234E+00 -.647E+00
   0.196E+02 0.121E+02 0.184E+02   -.218E+02 -.128E+02 -.176E+02   0.214E+01 0.756E+00 -.805E+00
   0.197E+02 0.104E+02 0.179E+02   -.217E+02 -.108E+02 -.175E+02   0.202E+01 0.421E+00 -.409E+00
   0.214E+01 0.998E+01 0.190E+02   -.332E+01 -.103E+02 -.182E+02   0.117E+01 0.292E+00 -.763E+00
   0.183E+02 0.128E+02 0.176E+02   -.205E+02 -.132E+02 -.171E+02   0.209E+01 0.434E+00 -.496E+00
   0.178E+02 0.119E+02 0.170E+02   -.198E+02 -.122E+02 -.164E+02   0.201E+01 0.295E+00 -.606E+00
   0.176E+02 0.111E+02 0.178E+02   -.198E+02 -.113E+02 -.173E+02   0.214E+01 0.247E+00 -.473E+00
   -.664E+01 0.752E+01 -.212E+02   0.921E+01 -.735E+01 0.186E+02   -.254E+01 -.167E+00 0.255E+01
   0.244E+01 0.277E+01 -.368E+02   -.775E+00 -.300E+01 0.355E+02   -.166E+01 0.239E+00 0.135E+01
   -.828E+01 0.104E+02 -.231E+02   0.106E+02 -.103E+02 0.204E+02   -.227E+01 -.825E-01 0.264E+01
   -.861E+01 0.809E+01 -.288E+02   0.109E+02 -.821E+01 0.260E+02   -.224E+01 0.108E+00 0.282E+01
   -.770E+01 0.962E+01 -.257E+02   0.996E+01 -.944E+01 0.231E+02   -.222E+01 -.192E+00 0.254E+01
   -.121E+02 0.588E+01 -.285E+02   0.143E+02 -.577E+01 0.258E+02   -.212E+01 -.104E+00 0.270E+01
   -.869E+01 0.831E+01 -.249E+02   0.111E+02 -.824E+01 0.222E+02   -.233E+01 -.726E-01 0.261E+01
   -.859E+01 0.115E+02 -.250E+02   0.109E+02 -.114E+02 0.225E+02   -.229E+01 -.120E+00 0.248E+01
   0.119E+02 -.123E+02 0.276E+02   -.144E+02 0.126E+02 -.247E+02   0.242E+01 -.244E+00 -.279E+01
   0.826E+01 -.975E+01 0.236E+02   -.106E+02 0.970E+01 -.212E+02   0.234E+01 0.607E-01 -.244E+01
   0.738E+01 -.585E+01 0.281E+02   -.100E+02 0.427E+01 -.241E+02   0.258E+01 0.155E+01 -.397E+01
   0.774E+01 -.875E+01 0.267E+02   -.999E+01 0.856E+01 -.246E+02   0.221E+01 0.195E+00 -.209E+01
   0.228E+01 -.169E+02 0.247E+02   -.451E+01 0.168E+02 -.220E+02   0.219E+01 0.494E-01 -.260E+01
   0.725E+01 -.103E+02 0.225E+02   -.963E+01 0.102E+02 -.198E+02   0.234E+01 0.167E+00 -.259E+01
   0.481E+01 -.633E+01 0.243E+02   -.704E+01 0.597E+01 -.218E+02   0.220E+01 0.354E+00 -.248E+01
   0.735E+01 -.954E+01 0.252E+02   -.966E+01 0.929E+01 -.227E+02   0.228E+01 0.246E+00 -.247E+01
   0.218E+01 -.209E+02 0.603E+01   -.534E+01 0.198E+02 -.528E+01   0.312E+01 0.104E+01 -.756E+00
   0.196E+00 -.913E+01 -.132E+02   -.359E+01 0.719E+01 0.158E+02   0.334E+01 0.190E+01 -.254E+01
   0.315E+01 -.149E+02 -.113E+02   -.621E+01 0.130E+02 0.130E+02   0.300E+01 0.188E+01 -.172E+01
   0.104E+01 -.179E+02 -.132E+02   -.443E+01 0.158E+02 0.153E+02   0.333E+01 0.207E+01 -.203E+01
   -.693E+00 -.177E+02 -.115E+02   -.259E+01 0.158E+02 0.133E+02   0.324E+01 0.193E+01 -.185E+01
   0.165E+01 -.153E+02 -.135E+02   -.472E+01 0.134E+02 0.157E+02   0.303E+01 0.184E+01 -.214E+01
   -.232E+00 -.156E+02 -.109E+02   -.314E+01 0.136E+02 0.128E+02   0.332E+01 0.192E+01 -.192E+01
   0.138E+01 -.167E+02 -.135E+02   -.453E+01 0.148E+02 0.154E+02   0.310E+01 0.187E+01 -.191E+01
   0.109E+01 0.156E+02 0.118E+02   0.214E+01 -.137E+02 -.138E+02   -.318E+01 -.186E+01 0.195E+01
   -.167E+01 0.141E+02 0.120E+02   0.488E+01 -.121E+02 -.139E+02   -.315E+01 -.198E+01 0.189E+01
   0.161E+02 0.267E+02 0.179E+02   -.175E+02 -.263E+02 -.217E+02   0.134E+01 -.439E+00 0.374E+01
   -.177E+01 0.170E+02 0.114E+02   0.503E+01 -.152E+02 -.134E+02   -.321E+01 -.177E+01 0.197E+01
   -.342E+01 0.155E+02 0.124E+02   0.673E+01 -.134E+02 -.144E+02   -.326E+01 -.205E+01 0.198E+01
   -.140E+01 0.136E+02 0.953E+01   0.465E+01 -.117E+02 -.114E+02   -.320E+01 -.190E+01 0.184E+01
   -.509E+01 0.185E+02 0.177E+02   0.834E+01 -.164E+02 -.196E+02   -.319E+01 -.206E+01 0.190E+01
   -.215E+00 0.184E+02 0.120E+02   0.337E+01 -.164E+02 -.138E+02   -.310E+01 -.197E+01 0.178E+01
   0.633E+02 0.691E+02 -.139E+02   -.770E+02 -.836E+02 0.197E+02   0.111E+02 0.118E+02 -.472E+01
   0.639E+02 0.678E+02 -.213E+02   -.765E+02 -.806E+02 0.279E+02   0.102E+02 0.104E+02 -.535E+01
   0.642E+02 0.656E+02 -.196E+02   -.771E+02 -.784E+02 0.261E+02   0.105E+02 0.103E+02 -.521E+01
   0.654E+02 0.609E+02 -.190E+02   -.782E+02 -.736E+02 0.254E+02   0.103E+02 0.103E+02 -.521E+01
   -.173E+02 0.109E+03 -.361E+02   0.509E+01 -.124E+03 0.426E+02   0.998E+01 0.128E+02 -.521E+01
   0.635E+02 0.695E+02 -.193E+02   -.759E+02 -.827E+02 0.261E+02   0.101E+02 0.107E+02 -.553E+01
   0.645E+02 0.610E+02 -.247E+02   -.772E+02 -.734E+02 0.314E+02   0.103E+02 0.101E+02 -.543E+01
   0.639E+02 0.627E+02 -.204E+02   -.767E+02 -.754E+02 0.273E+02   0.103E+02 0.103E+02 -.562E+01
   -.657E+02 -.665E+02 0.175E+02   0.787E+02 0.794E+02 -.239E+02   -.105E+02 -.105E+02 0.521E+01
   -.645E+02 -.721E+02 0.160E+02   0.776E+02 0.844E+02 -.228E+02   -.106E+02 -.100E+02 0.555E+01
   -.662E+02 -.661E+02 0.213E+02   0.792E+02 0.790E+02 -.272E+02   -.106E+02 -.105E+02 0.478E+01
   -.616E+02 -.528E+02 0.152E+02   0.748E+02 0.650E+02 -.220E+02   -.106E+02 -.985E+01 0.552E+01
   -.624E+02 -.595E+02 0.217E+02   0.750E+02 0.719E+02 -.284E+02   -.101E+02 -.101E+02 0.543E+01
   -.639E+02 -.678E+02 0.238E+02   0.766E+02 0.808E+02 -.310E+02   -.102E+02 -.105E+02 0.582E+01
   -.619E+02 -.639E+02 0.228E+02   0.729E+02 0.766E+02 -.293E+02   -.893E+01 -.103E+02 0.531E+01
   -.669E+02 -.635E+02 0.187E+02   0.794E+02 0.764E+02 -.253E+02   -.102E+02 -.105E+02 0.537E+01
   -.379E+02 -.497E+02 -.778E+02   0.467E+02 0.590E+02 0.934E+02   -.712E+01 -.748E+01 -.127E+02
   -.191E+02 -.488E+02 -.102E+03   0.249E+02 0.565E+02 0.121E+03   -.474E+01 -.621E+01 -.149E+02
   -.282E+02 -.459E+02 -.816E+02   0.354E+02 0.539E+02 0.976E+02   -.582E+01 -.644E+01 -.129E+02
   -.293E+02 -.513E+02 -.905E+02   0.362E+02 0.594E+02 0.107E+03   -.566E+01 -.658E+01 -.134E+02
   -.300E+02 -.468E+02 -.884E+02   0.370E+02 0.548E+02 0.104E+03   -.572E+01 -.653E+01 -.130E+02
   -.325E+02 -.475E+02 -.893E+02   0.400E+02 0.551E+02 0.106E+03   -.604E+01 -.613E+01 -.131E+02
   -.324E+02 -.495E+02 -.862E+02   0.394E+02 0.575E+02 0.102E+03   -.569E+01 -.646E+01 -.131E+02
   -.325E+02 -.442E+02 -.863E+02   0.400E+02 0.520E+02 0.102E+03   -.610E+01 -.627E+01 -.128E+02
   0.345E+02 0.477E+02 0.887E+02   -.417E+02 -.557E+02 -.105E+03   0.582E+01 0.649E+01 0.133E+02
   0.306E+02 0.433E+02 0.843E+02   -.379E+02 -.511E+02 -.100E+03   0.586E+01 0.630E+01 0.130E+02
   0.404E+02 0.581E+02 0.952E+02   -.470E+02 -.713E+02 -.108E+03   0.540E+01 0.108E+02 0.106E+02
   0.321E+02 0.476E+02 0.873E+02   -.396E+02 -.553E+02 -.104E+03   0.612E+01 0.626E+01 0.132E+02
   0.253E+02 0.419E+02 0.876E+02   -.326E+02 -.496E+02 -.104E+03   0.591E+01 0.621E+01 0.129E+02
   0.306E+02 0.422E+02 0.802E+02   -.378E+02 -.500E+02 -.959E+02   0.588E+01 0.628E+01 0.127E+02
   0.249E+02 0.491E+02 0.925E+02   -.323E+02 -.571E+02 -.108E+03   0.594E+01 0.652E+01 0.128E+02
   0.300E+02 0.474E+02 0.869E+02   -.371E+02 -.553E+02 -.103E+03   0.573E+01 0.644E+01 0.130E+02
   -.103E+03 -.276E+01 0.110E+02   0.121E+03 0.554E+01 -.134E+02   -.145E+02 -.225E+01 0.192E+01
   -.511E+02 0.123E+02 -.744E+02   0.670E+02 -.156E+02 0.723E+02   -.129E+02 0.266E+01 0.179E+01
   -.102E+03 -.373E+01 0.117E+02   0.119E+03 0.597E+01 -.145E+02   -.142E+02 -.181E+01 0.224E+01
   -.100E+03 -.191E+01 0.640E+01   0.117E+03 0.378E+01 -.880E+01   -.141E+02 -.152E+01 0.192E+01
   -.993E+02 -.495E-01 0.955E+01   0.117E+03 0.152E+01 -.120E+02   -.141E+02 -.120E+01 0.191E+01
   -.104E+03 -.445E+01 0.107E+02   0.122E+03 0.590E+01 -.133E+02   -.142E+02 -.118E+01 0.213E+01
   -.102E+03 -.490E+01 0.740E+01   0.120E+03 0.652E+01 -.966E+01   -.144E+02 -.132E+01 0.180E+01
   -.103E+03 -.598E+00 0.100E+02   0.120E+03 0.287E+01 -.126E+02   -.140E+02 -.186E+01 0.208E+01
   0.106E+03 -.131E+01 -.815E+01   -.123E+03 -.482E+00 0.109E+02   0.143E+02 0.146E+01 -.224E+01
   0.102E+03 0.179E+01 -.106E+02   -.120E+03 -.359E+01 0.130E+02   0.140E+02 0.147E+01 -.194E+01
   0.102E+03 0.521E+01 -.869E+01   -.121E+03 -.678E+01 0.119E+02   0.149E+02 0.128E+01 -.254E+01
   0.107E+03 0.569E+01 -.581E+01   -.124E+03 -.863E+01 0.723E+01   0.135E+02 0.239E+01 -.112E+01
   0.946E+02 -.938E+01 -.154E+02   -.112E+03 0.641E+01 0.177E+02   0.145E+02 0.241E+01 -.183E+01
   0.989E+02 0.216E+01 -.122E+02   -.116E+03 -.419E+01 0.147E+02   0.141E+02 0.166E+01 -.202E+01
   0.953E+02 0.810E+01 -.171E+02   -.112E+03 -.956E+01 0.197E+02   0.139E+02 0.119E+01 -.211E+01
   0.100E+03 0.227E+00 -.802E+01   -.118E+03 -.170E+01 0.102E+02   0.142E+02 0.120E+01 -.176E+01
   -.673E+02 -.208E+02 -.320E+02   0.758E+02 0.231E+02 0.411E+02   -.683E+01 -.190E+01 -.739E+01
   -.618E+02 -.216E+02 -.478E+02   0.704E+02 0.281E+02 0.546E+02   -.696E+01 -.524E+01 -.554E+01
   -.607E+02 -.257E+02 -.451E+02   0.690E+02 0.305E+02 0.531E+02   -.670E+01 -.389E+01 -.643E+01
   -.600E+02 -.314E+02 -.463E+02   0.681E+02 0.372E+02 0.537E+02   -.649E+01 -.468E+01 -.606E+01
   -.638E+02 -.243E+02 -.459E+02   0.720E+02 0.292E+02 0.543E+02   -.666E+01 -.394E+01 -.678E+01
   -.594E+02 -.204E+02 -.479E+02   0.673E+02 0.250E+02 0.561E+02   -.638E+01 -.369E+01 -.663E+01
   -.590E+02 -.243E+02 -.476E+02   0.674E+02 0.292E+02 0.555E+02   -.675E+01 -.399E+01 -.647E+01
   -.611E+02 -.252E+02 -.489E+02   0.693E+02 0.298E+02 0.575E+02   -.662E+01 -.369E+01 -.702E+01
   0.625E+02 0.237E+02 0.464E+02   -.705E+02 -.283E+02 -.547E+02   0.648E+01 0.375E+01 0.676E+01
   0.605E+02 0.230E+02 0.456E+02   -.686E+02 -.281E+02 -.536E+02   0.655E+01 0.415E+01 0.649E+01
   0.683E+02 0.257E+02 0.451E+02   -.757E+02 -.247E+02 -.470E+02   0.602E+01 -.781E+00 0.157E+01
   0.604E+02 0.276E+02 0.448E+02   -.684E+02 -.324E+02 -.528E+02   0.647E+01 0.386E+01 0.648E+01
   0.568E+02 0.227E+02 0.462E+02   -.651E+02 -.277E+02 -.542E+02   0.664E+01 0.402E+01 0.651E+01
   0.603E+02 0.217E+02 0.444E+02   -.685E+02 -.264E+02 -.525E+02   0.667E+01 0.384E+01 0.657E+01
   0.491E+02 0.212E+02 0.519E+02   -.566E+02 -.256E+02 -.604E+02   0.604E+01 0.359E+01 0.691E+01
   0.613E+02 0.266E+02 0.464E+02   -.694E+02 -.311E+02 -.544E+02   0.652E+01 0.371E+01 0.653E+01
   0.251E+02 -.143E+03 -.207E+02   -.276E+02 0.157E+03 0.382E+02   0.206E+01 -.115E+02 -.143E+02
   -.252E+01 -.653E+02 -.896E+02   0.339E+01 0.792E+02 0.109E+03   -.699E+00 -.113E+02 -.158E+02
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   0.416E+01 -.745E+02 -.916E+02   -.421E+01 0.887E+02 0.111E+03   0.478E-01 -.115E+02 -.155E+02
   -.813E+00 0.711E+02 0.878E+02   0.607E+00 -.851E+02 -.107E+03   0.158E+00 0.114E+02 0.154E+02
   -.169E+01 0.683E+02 0.884E+02   0.149E+01 -.822E+02 -.108E+03   0.161E+00 0.113E+02 0.155E+02
   0.221E+01 0.764E+02 0.992E+02   0.186E+01 -.868E+02 -.122E+03   -.330E+01 0.843E+01 0.186E+02
   -.467E+01 0.755E+02 0.887E+02   0.478E+01 -.899E+02 -.108E+03   -.948E-01 0.117E+02 0.154E+02
   -.419E+01 0.695E+02 0.882E+02   0.367E+01 -.833E+02 -.107E+03   0.420E+00 0.112E+02 0.154E+02
   -.392E+01 0.676E+02 0.810E+02   0.348E+01 -.818E+02 -.998E+02   0.350E+00 0.115E+02 0.153E+02
   -.276E+01 0.727E+02 0.945E+02   0.237E+01 -.865E+02 -.114E+03   0.307E+00 0.112E+02 0.159E+02
   0.180E+01 0.755E+02 0.869E+02   -.223E+01 -.895E+02 -.106E+03   0.340E+00 0.114E+02 0.153E+02
   0.140E+02 0.817E+01 -.148E+03   -.195E+02 -.897E+01 0.174E+03   0.443E+01 0.637E+00 -.208E+02
   0.138E+02 -.140E+01 -.154E+03   -.183E+02 0.270E+01 0.178E+03   0.363E+01 -.107E+01 -.198E+02
   0.128E+02 0.138E+02 -.142E+03   -.185E+02 -.149E+02 0.167E+03   0.468E+01 0.930E+00 -.202E+02
   0.148E+02 0.113E+02 -.147E+03   -.211E+02 -.123E+02 0.171E+03   0.513E+01 0.745E+00 -.193E+02
   0.128E+02 0.868E+01 -.149E+03   -.179E+02 -.946E+01 0.174E+03   0.411E+01 0.616E+00 -.203E+02
   0.907E+01 0.481E+01 -.148E+03   -.138E+02 -.519E+01 0.173E+03   0.379E+01 0.296E+00 -.203E+02
   0.648E+01 0.915E+01 -.147E+03   -.111E+02 -.101E+02 0.172E+03   0.374E+01 0.748E+00 -.202E+02
   0.126E+02 0.124E+02 -.148E+03   -.180E+02 -.136E+02 0.173E+03   0.438E+01 0.935E+00 -.202E+02
   -.225E+01 -.116E+02 0.154E+03   0.810E+01 0.132E+02 -.180E+03   -.474E+01 -.127E+01 0.205E+02
   -.113E+02 -.761E+01 0.146E+03   0.164E+02 0.855E+01 -.171E+03   -.415E+01 -.751E+00 0.202E+02
   -.154E+02 -.888E+01 0.148E+03   0.215E+02 0.837E+01 -.173E+03   -.491E+01 0.432E+00 0.203E+02
   -.127E+02 -.943E+01 0.148E+03   0.182E+02 0.977E+01 -.173E+03   -.450E+01 -.266E+00 0.203E+02
   -.261E+02 -.199E+02 0.153E+03   0.305E+02 0.216E+02 -.179E+03   -.352E+01 -.137E+01 0.205E+02
   -.117E+02 -.686E+01 0.143E+03   0.166E+02 0.772E+01 -.168E+03   -.401E+01 -.686E+00 0.201E+02
   -.143E+02 -.458E+01 0.149E+03   0.195E+02 0.502E+01 -.174E+03   -.419E+01 -.352E+00 0.203E+02
   -.143E+02 -.918E+01 0.147E+03   0.196E+02 0.981E+01 -.172E+03   -.428E+01 -.496E+00 0.202E+02
   -.102E+03 0.393E+02 -.746E+01   0.122E+03 -.457E+02 0.109E+02   -.161E+02 0.522E+01 -.280E+01
   -.107E+03 0.383E+02 -.754E+01   0.127E+03 -.448E+02 0.112E+02   -.162E+02 0.531E+01 -.293E+01
   -.827E+02 0.103E+03 0.320E+02   0.104E+03 -.107E+03 -.295E+02   -.171E+02 0.327E+01 -.211E+01
   -.109E+03 0.451E+02 -.635E+01   0.129E+03 -.519E+02 0.102E+02   -.161E+02 0.555E+01 -.308E+01
   -.109E+03 0.419E+02 -.617E+01   0.129E+03 -.484E+02 0.968E+01   -.162E+02 0.530E+01 -.283E+01
   -.107E+03 0.397E+02 -.823E+01   0.127E+03 -.463E+02 0.116E+02   -.162E+02 0.531E+01 -.276E+01
   -.112E+03 0.405E+02 -.238E+01   0.133E+03 -.473E+02 0.585E+01   -.168E+02 0.549E+01 -.279E+01
   -.106E+03 0.447E+02 -.871E+01   0.126E+03 -.512E+02 0.121E+02   -.163E+02 0.534E+01 -.271E+01
   0.120E+03 -.436E+02 0.184E+02   -.140E+03 0.504E+02 -.213E+02   0.166E+02 -.556E+01 0.233E+01
   0.107E+03 -.353E+02 0.693E+01   -.127E+03 0.416E+02 -.107E+02   0.161E+02 -.517E+01 0.305E+01
   0.106E+03 -.418E+02 0.473E+01   -.126E+03 0.481E+02 -.810E+01   0.162E+02 -.510E+01 0.271E+01
   0.108E+03 -.427E+02 0.501E+01   -.128E+03 0.490E+02 -.854E+01   0.162E+02 -.520E+01 0.285E+01
   0.105E+03 -.433E+02 0.945E+01   -.125E+03 0.498E+02 -.129E+02   0.163E+02 -.529E+01 0.277E+01
   0.104E+03 -.381E+02 0.351E+01   -.123E+03 0.449E+02 -.734E+01   0.159E+02 -.549E+01 0.309E+01
   0.105E+03 -.414E+02 0.651E+01   -.125E+03 0.478E+02 -.101E+02   0.162E+02 -.522E+01 0.287E+01
   0.106E+03 -.442E+02 0.573E+01   -.125E+03 0.509E+02 -.957E+01   0.159E+02 -.547E+01 0.310E+01
   -.702E+02 -.545E+02 0.747E+02   0.845E+02 0.606E+02 -.885E+02   -.116E+02 -.495E+01 0.112E+02
   -.723E+02 -.492E+02 0.741E+02   0.860E+02 0.557E+02 -.877E+02   -.111E+02 -.520E+01 0.110E+02
   -.743E+02 -.453E+02 0.784E+02   0.886E+02 0.543E+02 -.917E+02   -.116E+02 -.726E+01 0.108E+02
   -.750E+02 -.489E+02 0.780E+02   0.887E+02 0.558E+02 -.915E+02   -.111E+02 -.563E+01 0.109E+02
   -.753E+02 -.531E+02 0.723E+02   0.889E+02 0.597E+02 -.852E+02   -.110E+02 -.539E+01 0.104E+02
   -.735E+02 -.483E+02 0.733E+02   0.873E+02 0.549E+02 -.870E+02   -.111E+02 -.534E+01 0.110E+02
   -.715E+02 -.446E+02 0.700E+02   0.855E+02 0.513E+02 -.829E+02   -.113E+02 -.540E+01 0.104E+02
   -.751E+02 -.471E+02 0.740E+02   0.887E+02 0.537E+02 -.877E+02   -.110E+02 -.533E+01 0.111E+02
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   0.758E+02 0.473E+02 -.749E+02   -.899E+02 -.540E+02 0.883E+02   0.114E+02 0.543E+01 -.109E+02
   0.738E+02 0.498E+02 -.756E+02   -.876E+02 -.570E+02 0.894E+02   0.111E+02 0.585E+01 -.112E+02
   0.715E+02 0.480E+02 -.742E+02   -.853E+02 -.544E+02 0.875E+02   0.112E+02 0.521E+01 -.108E+02
   0.664E+02 0.439E+02 -.813E+02   -.807E+02 -.503E+02 0.959E+02   0.116E+02 0.519E+01 -.118E+02
   0.702E+02 0.461E+02 -.733E+02   -.840E+02 -.526E+02 0.864E+02   0.112E+02 0.523E+01 -.106E+02
   0.736E+02 0.497E+02 -.770E+02   -.874E+02 -.564E+02 0.907E+02   0.112E+02 0.539E+01 -.111E+02
   -.199E+02 -.983E+01 -.625E+01   0.212E+02 0.123E+02 0.739E+01   -.127E+01 -.239E+01 -.110E+01
 -----------------------------------------------------------------------------------------------
   0.392E+00 -.769E+00 0.543E+01   0.711E-12 0.551E-13 0.636E-12   0.361E+00 0.266E-01 -.474E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60982      2.75397      4.93002         0.000131      0.002973     -0.002234
      1.61504     -1.00532     11.89644         0.000510      0.000850      0.001283
      2.01646     10.03799      4.98196         0.002650      0.000651     -0.000744
     -0.17229      6.50495     11.86845        -0.001107     -0.000009      0.001507
     10.92019      2.64664      4.97593        -0.000041     -0.001734      0.002309
      8.94950     -1.00298     11.84972        -0.000650      0.000415     -0.001710
      9.00489     10.07391      5.01900        -0.001470     -0.001071      0.001188
      7.11752      6.52884     11.79887        -0.000636     -0.000773      0.000283
     -0.10100      1.27862      1.86898         0.001199      0.001210      0.000193
     -2.08435     -2.46166      8.83716         0.000712      0.001257      0.002007
     -1.86256      8.61399      1.82823        -0.001423     -0.000211     -0.000646
     -3.85207      5.08299      8.78732         0.001587      0.000982      0.000667
      7.30411      1.25257      1.88936         0.001246      0.000513     -0.000236
      5.32967     -2.47723      8.89090        -0.001304     -0.000651     -0.000033
      5.47611      8.72820      1.87604         0.000326     -0.000628      0.000566
      3.47607      5.08399      8.79558        -0.000743     -0.000130      0.000695
      1.87221     -5.24823     12.33900         0.005716     -0.002459      0.000290
      2.03285      5.94622      5.46508        -0.000228      0.000897      0.000570
      0.05406      2.30060     12.34107         0.000622      0.001633      0.002093
     11.16641     -1.59398      5.45667        -0.000749     -0.002267      0.003105
      9.17954     -5.23400     12.34157         0.001398     -0.002396      0.000883
      9.35929      5.93349      5.45994         0.000538     -0.001933      0.001022
      7.37728      2.28632     12.34006        -0.001733     -0.003745      0.001466
     -0.29426      5.43648      1.40911         0.000426     -0.000053     -0.000564
     -2.27805      1.81363      8.30085         0.000623     -0.000633      0.000586
     -2.11340     13.01717      1.36268        -0.001224      0.006317      0.002052
     -4.09485      9.30011      8.31361        -0.001884     -0.001721     -0.001190
      7.02280      5.43914      1.42474         0.000361     -0.003498     -0.000957
      5.04489      1.78337      8.30171         0.001464      0.001714     -0.000937
      5.22455     12.95665      1.41583        -0.002258     -0.005232     -0.000587
      3.23980      9.32225      8.29457        -0.001744     -0.000355     -0.001753
      3.83252      5.41048      1.16455         0.002532     -0.007299     -0.003938
      1.84800      1.77282      8.05197        -0.005100     -0.000072     -0.001381
      2.02327     12.90164      1.17884         0.002115     -0.003206     -0.000175
      0.03802      9.30397      8.02237        -0.004005      0.001464      0.008459
     11.15890      5.38608      1.17367        -0.003105      0.005326      0.001374
      9.18554      1.74416      8.06406         0.004956      0.000430     -0.000302
      9.34120     12.91163      1.16859         0.005278      0.000047      0.000860
      7.36621      9.24681      8.07427         0.002839     -0.004212      0.002039
     -0.32068     -1.49567      5.75701        -0.004163     -0.000201     -0.002698
     -2.27346     -5.17058     12.56377         0.008328     -0.008240      0.001357
     -2.09494      5.97834      5.70557        -0.002693     -0.000767      0.000915
     -4.07736      2.33373     12.58199         0.001644      0.000571     -0.005311
      7.12674     -1.53727      5.71515         0.004326     -0.004043     -0.000042
      5.05505     -5.18168     12.58468         0.002303      0.000890      0.001763
      5.22885      5.98340      5.71583         0.003443      0.000276     -0.002091
      3.24610      2.34342     12.58554        -0.004131      0.001106      0.002303
      3.78576      2.45180      1.03610         0.001908      0.000920     -0.009108
      1.71842     -1.22478      8.03812        -0.005984     -0.000912      0.000542
      1.96612      9.92961      1.07399         0.005841     -0.004954     -0.010728
     -0.02087      6.30067      7.94942        -0.003970     -0.005143     -0.001560
     11.10493      2.40680      1.07905         0.004717     -0.015664     -0.006069
      9.16121     -1.23789      7.97601         0.004873      0.008574      0.000703
      9.30636      9.92725      1.07611         0.001554     -0.001855      0.000395
      7.31698      6.27041      7.95605         0.005547     -0.003895     -0.005443
     -0.23078      1.47305      5.80906        -0.013681     -0.008459      0.016160
     -2.21776     -2.19336     12.67195         0.004300      0.007038     -0.003925
     -2.05956      8.95229      5.82039        -0.006624      0.003342     -0.000007
     -4.01522      5.31215     12.67311        -0.000175      0.004018     -0.003178
      7.08794      1.44174      5.81590         0.000524      0.007475     -0.008540
      5.09909     -2.20244     12.69065        -0.005141      0.003098      0.005064
      5.29906      8.96291      5.81093         0.004300      0.001268      0.003810
      3.29220      5.32350     12.67513        -0.003957      0.001142     -0.003425
      3.62586     -0.15258      2.66318         0.000226     -0.000366      0.001639
      1.63634     -3.85027      9.63386        -0.002090      0.002086      0.005131
      1.82860      7.31722      2.73492         0.000322     -0.003626      0.001737
     -0.14875      3.69721      9.61890        -0.005244      0.000316     -0.000091
     10.95368     -0.20603      2.74326         0.006306     -0.003452     -0.001536
      8.97538     -3.85345      9.63001         0.002974     -0.001716      0.000629
      9.16374      7.31271      2.73891        -0.001101     -0.002644     -0.001277
      7.18065      3.65785      9.62295         0.004230     -0.001049      0.001130
     -0.09067      4.07020      4.13338        -0.004045      0.004127      0.003684
     -2.07345      0.42291     11.01487        -0.000334     -0.001463     -0.003032
     -2.06759     11.52680      4.10175        -0.003043      0.002666      0.004863
     -3.87210      7.92573     11.02156         0.002355      0.000091     -0.003837
      7.22213      4.05847      4.14829        -0.000168     -0.004028      0.003804
      5.23914      0.41331     11.02385        -0.000549      0.001549      0.001212
      5.47969     11.56256      4.12170         0.003797     -0.000090     -0.002489
      3.44822      7.93638     11.01181        -0.002408     -0.001470      0.002876
     -1.82175     -1.98499      5.84093         0.001353     -0.000712     -0.005042
     -3.79794     -5.61635     12.71014        -0.002306      0.000634     -0.002262
     -3.62191      5.54546      5.83372         0.001259     -0.000821     -0.000088
     -5.60478      1.89515     12.71914         0.001155      0.000378     -0.000031
      5.60366     -2.03428      5.86120        -0.003927      0.004126     -0.002621
      3.53428     -5.64011     12.72774         0.003928     -0.000430     -0.004426
      3.69849      5.55175      5.84959        -0.001181      0.001842      0.000384
      1.71895      1.90686     12.73552        -0.001020      0.000285      0.001077
      5.36007      5.84928      1.03654        -0.003313     -0.000200      0.001285
      3.38107      2.18071      7.91347         0.003988      0.001932     -0.003182
      3.54808     13.34295      1.06303        -0.006275     -0.000184      0.000957
      1.57309      9.71645      7.88515         0.002882      0.000980     -0.001565
     12.68686      5.82862      1.03270         0.001110     -0.001087      0.000388
     10.70612      2.19827      7.90684        -0.001740      0.000865     -0.001236
     10.86890     13.35888      1.02899        -0.001507      0.000006     -0.001200
      8.89125      9.69136      7.93349        -0.001363     -0.003054      0.003716
      3.92963      1.38916      2.25507         0.005603      0.001334     -0.004814
      1.82974     -2.25532      9.27309        -0.003791      0.004169     -0.000875
      2.09111      8.88532      2.31281         0.000153      0.000383     -0.002199
      0.10328      5.27191      9.20172        -0.002272      0.003599     -0.003340
     11.21906      1.35972      2.31735         0.002501      0.000819     -0.001109
      9.26997     -2.29017      9.20692         0.002440     -0.010375      0.001680
      9.42442      8.88225      2.31601        -0.000179     -0.000025     -0.000538
      7.44878      5.22033      9.18689         0.001988     -0.003699      0.004569
     -0.35205      2.50366      4.56305        -0.000280      0.006312     -0.005375
     -2.33909     -1.14468     11.43793         0.000400      0.000855      0.001500
     -2.23408     10.00125      4.56095         0.001061      0.002406     -0.000758
     -4.14344      6.36115     11.44478        -0.000600      0.001787      0.001064
      6.95880      2.49187      4.58336        -0.000397     -0.000974      0.002900
      4.97597     -1.15212     11.45658        -0.003725      0.001980      0.000766
      5.18608     10.00568      4.56625        -0.000553     -0.001324     -0.002013
      3.18127      6.37001     11.43712        -0.001553      0.002706      0.001348
      5.05020      2.37996      0.08989        -0.000361      0.000554      0.001871
      2.98210     -1.40689      7.07276        -0.001270     -0.001122     -0.007305
      3.22423      9.87431      0.11095        -0.006989      0.002379      0.001531
      1.23896      6.22388      6.98835         0.000781      0.004323     -0.001082
     12.36838      2.32154      0.12154         0.000944      0.001975     -0.001269
     10.40350     -1.33132      6.99619         0.001041      0.001032      0.004864
     10.57452      9.84802      0.12444        -0.000553     -0.000829      0.000110
      8.57164      6.21136      6.98720        -0.003729     -0.002605      0.002481
     -1.48609      1.54564      6.77226         0.009754     -0.001854     -0.009388
     -3.47361     -2.12274     13.63855        -0.005337     -0.001272      0.004318
     -3.31183      9.03695      6.77675        -0.000144      0.001369     -0.002028
     -5.27933      5.38452     13.63237        -0.002462      0.003359      0.002800
      5.81365      1.47411      6.76425        -0.006432     -0.001430      0.005427
      3.84197     -2.13435     13.65453         0.000520     -0.001550      0.002520
      4.02965      9.05905      6.76067         0.003167     -0.000931     -0.000526
      2.02943      5.40581     13.63366        -0.003149      0.000180      0.002710
      4.83622     -1.09494      2.13377         0.000038     -0.001504      0.004627
      2.88558     -4.65854      8.95814         0.001731      0.001838     -0.003370
      3.06019      6.45644      2.11064        -0.006094     -0.000294      0.004902
      1.08612      2.84271      8.97810         0.003640      0.001603     -0.004163
     12.18482     -1.07759      2.12388        -0.000850     -0.001305      0.004284
     10.19740     -4.73949      9.01615        -0.004289     -0.005922      0.005065
     10.39945      6.44678      2.11921         0.001414     -0.002870     -0.000545
      8.41606      2.78370      9.01884         0.001424     -0.001381      0.005031
     -1.32133      4.94101      4.75217         0.002581     -0.001434     -0.003424
     -3.30797      1.28362     11.64025        -0.000925      0.003763     -0.000347
      0.50458     -2.55302      4.83271         0.005160      0.002140      0.002439
     -5.10148      8.80735     11.63013         0.000208      0.002908     -0.005201
      5.98843      4.92521      4.77071        -0.000390     -0.000526      0.001488
      4.01007      1.28872     11.63982        -0.001015      0.000055     -0.002007
      4.27851     12.46129      4.75732        -0.003437      0.003103      0.002874
      2.22422      8.81110     11.63504         0.008819     -0.000477     -0.004118
      3.65783     -0.15418      4.27751         0.000361      0.001766     -0.002540
      1.75013     -3.92398     11.22137         0.002712      0.003688     -0.007217
      1.91726      7.27479      4.33519         0.000592      0.001433     -0.000133
     -0.05603      3.63278     11.21561         0.003231      0.002601     -0.001522
     11.03462     -0.26041      4.34213        -0.001642      0.001147     -0.001648
      9.04324     -3.89764     11.22729        -0.000801     -0.001606      0.000835
      9.24543      7.26764      4.33834        -0.000640     -0.002045     -0.000101
      7.24993      3.62050     11.22197        -0.004983      0.000468      0.001002
     -0.17106      4.10926      2.53529         0.000523     -0.000650     -0.002410
     -2.15443      0.47749      9.41695         0.004007     -0.000789      0.000632
     -1.95909     11.69555      2.54251         0.000244      0.003900     -0.001304
     -3.95125      7.96667      9.42316         0.003505     -0.002118      0.003264
      7.13404      4.10637      2.55010        -0.000609      0.001024     -0.001898
      5.15396      0.44972      9.42341        -0.001382     -0.000385      0.002384
      5.37498     11.61308      2.52705         0.000184      0.001424      0.002187
      3.35823      7.99112      9.41314        -0.000452     -0.002663     -0.003613
      3.66900      3.90418      1.75379         0.001421      0.000131     -0.000463
      1.66825      0.26820      8.65514        -0.000879      0.004714     -0.000531
      1.84284     11.39886      1.77286        -0.000861      0.002904      0.001482
     -0.15266      7.79471      8.58841        -0.003242      0.003524     -0.000928
     11.00213      3.87977      1.76367         0.001247      0.000029      0.003894
      9.05354      0.23406      8.65467         0.003532     -0.006507     -0.003890
      9.21053     11.40314      1.76177         0.001412     -0.003147      0.001552
      7.20371      7.73819      8.65334        -0.001041     -0.000593      0.001185
     -0.12572     -0.01406      5.14189        -0.000417      0.004708     -0.003515
     -2.11407     -3.66265     11.97535         0.002699      0.003562     -0.003062
     -1.92261      7.49650      5.12915        -0.002218      0.005421     -0.000512
     -3.90551      3.84064     11.99556        -0.004048     -0.000292      0.001303
      7.21276     -0.03094      5.12262         0.001137      0.000232      0.002225
      5.20485     -3.67244     11.99637         0.001335      0.000138     -0.001692
      5.39591      7.49119      5.12974         0.003532     -0.005728      0.001071
      3.40421      3.84996     11.99473        -0.001680      0.003207      0.002324
      1.31443      4.53833      4.72674         0.002377      0.001973      0.003401
     -0.67026      0.89160     11.61162         0.001412      0.001525      0.001310
     -0.49647     11.95590      4.61667         0.003945     -0.001011      0.002139
     -2.46513      8.37983     11.62086        -0.000619     -0.001323      0.000775
      8.62932      4.52564      4.73496         0.002513     -0.000621     -0.000483
      6.64760      0.88036     11.60982        -0.004023     -0.001098     -0.002270
      6.88887     12.01429      4.71509        -0.003370     -0.002758      0.000414
      4.85834      8.39635     11.60011         0.003919     -0.002032     -0.001608
      2.21385     -0.62441      2.10061        -0.002667      0.001453     -0.004835
      0.24035     -4.33020      9.03344         0.002689      0.003737      0.001265
      0.42057      6.84893      2.14861        -0.001788     -0.002019      0.000949
     -1.55336      3.22376      9.02913         0.006207      0.001622      0.005259
      9.54743     -0.67347      2.15316         0.001083      0.001444      0.003072
      7.56700     -4.30263      9.02400        -0.005481     -0.003035      0.002348
      7.75744      6.84506      2.15135         0.001287      0.001931      0.000360
      5.78071      3.18885      9.01808        -0.002048     -0.001538     -0.003334
      1.17445      1.77154      6.56932         0.000204      0.000648     -0.000579
     -0.81811     -1.88275     13.44265        -0.001427     -0.000511     -0.001289
     -0.65830      9.36307      6.53637        -0.002193      0.003365     -0.002413
     -2.62640      5.62963     13.45908        -0.001901     -0.000862      0.005969
      8.47718      1.75523      6.59526        -0.001309      0.002858      0.002698
      6.50073     -1.89538     13.45650         0.001230     -0.000109      0.001902
      6.69078      9.27198      6.58901        -0.004916      0.001447     -0.003503
      4.68800      5.63003     13.45279        -0.003160     -0.000079      0.000971
      2.38462      2.12598      0.28329         0.005917      0.002913     -0.000817
      0.34040     -1.52900      7.23801        -0.003442      0.002968      0.003740
      0.56608      9.61541      0.30893        -0.002501     -0.000209     -0.000050
     -1.41535      5.96218      7.18334        -0.000491      0.001071     -0.002767
      9.70789      2.10402      0.30555         0.000556      0.000731     -0.003821
      7.76626     -1.54512      7.20143        -0.000084     -0.006194     -0.000855
      7.90969      9.62657      0.30281         0.001169     -0.001058      0.002166
      5.91408      5.96163      7.19249         0.001357     -0.002240      0.002728
      3.91477     -1.43757      5.52241        -0.000998      0.000815      0.001824
 -----------------------------------------------------------------------------------
    total drift:                                0.056261     -0.052593     -0.062511


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78318817 eV

  energy  without entropy=    -2095.78318817  energy(sigma->0) =    -2095.78318817

 d Force = 0.5207226E-04[-0.459E-05, 0.109E-03]  d Energy = 0.5114282E-04 0.929E-06
 d Force =-0.6313215E-01[-0.633E-01,-0.630E-01]  d Ewald  =-0.6313145E-01-0.704E-06


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


    POTLOK:  cpu time      2.8671: real time      2.8793


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.292E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4420
 eigenvalue spectrum of G is  0.2352  0.2352  6.8558


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


    WAVPRE:  cpu time      0.0202: real time      0.0426
    FEWALD:  cpu time      0.0115: real time      0.0116

 real space projection operators:
  total allocation   :      20742.57 KBytes
  max/ min on nodes  :       1240.55        469.34

    ORTHCH:  cpu time      0.5688: real time      0.5716
    POTLOK:  cpu time      2.8687: real time      2.8811
    EDDIAG:  cpu time    272.9185: real time    274.2745
    CHARGE:  cpu time      0.1694: real time      0.1703
 writing wavefunctions
     LOOP+:  cpu time   5001.7044: real time   5035.5159


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




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


    POTLOK:  cpu time      0.1743: real time      0.1753
    SETDIJ:  cpu time      2.6832: real time      2.6973
    TRIAL :  cpu time    276.6453: real time    278.1280
    CORREC:  cpu time    277.6681: real time    279.1069
    CHARGE:  cpu time      0.1675: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time    557.3525: real time    560.2901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3969434E-03  (-0.3578686E-03)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0062613 magnetization       3.3696266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.19275685
  -Hartree energ DENC   =    -27090.72345819
  -exchange      EXHF   =      4801.88616428
  -V(xc)+E(xc)   XCENC  =      1967.18144386
  PAW double counting   =    318938.96037775  -318061.43244454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.23983570
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78279029 eV

  energy without entropy =    -2095.78279029  energy(sigma->0) =    -2095.78279029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1848: real time      0.1858
    SETDIJ:  cpu time      2.6928: real time      2.7040
    TRIAL :  cpu time    293.5037: real time    294.9789
    CORREC:  cpu time    312.4289: real time    314.4207
    CHARGE:  cpu time      1.0927: real time      1.0982
    --------------------------------------------
      LOOP:  cpu time    609.9042: real time    613.3971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3577755E-03  (-0.6712128E-04)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063037 magnetization       3.3696288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.19275685
  -Hartree energ DENC   =    -27090.76194076
  -exchange      EXHF   =      4801.88626945
  -V(xc)+E(xc)   XCENC  =      1967.18161559
  PAW double counting   =    318941.13194311  -318063.60313103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20286667
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78314806 eV

  energy without entropy =    -2095.78314806  energy(sigma->0) =    -2095.78314806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1740: real time      0.1749
    SETDIJ:  cpu time      2.6835: real time      2.6944
    TRIAL :  cpu time    271.7696: real time    273.0418
    CORREC:  cpu time    273.3248: real time    274.6046
    CHARGE:  cpu time      0.1631: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time    548.1675: real time    550.7377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6712170E-04  (-0.1325388E-04)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063119 magnetization       3.3696380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.19275685
  -Hartree energ DENC   =    -27090.76156279
  -exchange      EXHF   =      4801.88679276
  -V(xc)+E(xc)   XCENC  =      1967.18177514
  PAW double counting   =    318940.28052015  -318062.75210285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.20359984
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78321518 eV

  energy without entropy =    -2095.78321518  energy(sigma->0) =    -2095.78321518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1839: real time      0.1849
    SETDIJ:  cpu time      2.6829: real time      2.6937
    TRIAL :  cpu time    271.7736: real time    273.0359
    CORREC:  cpu time    273.5998: real time    274.8660
    CHARGE:  cpu time      0.1631: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time    548.4046: real time    550.9568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1324726E-04  (-0.3116602E-05)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063128 magnetization       3.3696491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.19275685
  -Hartree energ DENC   =    -27090.75068795
  -exchange      EXHF   =      4801.88656109
  -V(xc)+E(xc)   XCENC  =      1967.18160332
  PAW double counting   =    318939.78006145  -318062.25148265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21424593
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78322843 eV

  energy without entropy =    -2095.78322843  energy(sigma->0) =    -2095.78322843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1838: real time      0.1849
    SETDIJ:  cpu time      2.6839: real time      2.6951
    TRIAL :  cpu time    271.5113: real time    272.7786
    CORREC:  cpu time    272.7310: real time    274.0213
    CHARGE:  cpu time      0.1619: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time    547.2734: real time    549.8553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3115924E-05  (-0.1003864E-05)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063162 magnetization       3.3696578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.19275685
  -Hartree energ DENC   =    -27090.75174284
  -exchange      EXHF   =      4801.88684915
  -V(xc)+E(xc)   XCENC  =      1967.18170983
  PAW double counting   =    318939.87177944  -318062.34312943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21365993
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78323155 eV

  energy without entropy =    -2095.78323155  energy(sigma->0) =    -2095.78323155
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1918: real time      0.1928
    SETDIJ:  cpu time      2.6788: real time      2.6910
    TRIAL :  cpu time    269.6308: real time    270.8915
    CORREC:  cpu time    271.7783: real time    273.0414
    CHARGE:  cpu time      0.1624: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time    544.4433: real time    546.9881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004219E-05  (-0.3304229E-06)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063148 magnetization       3.3696612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.19275685
  -Hartree energ DENC   =    -27090.75364084
  -exchange      EXHF   =      4801.88702050
  -V(xc)+E(xc)   XCENC  =      1967.18177887
  PAW double counting   =    318940.12389469  -318062.59532323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21192479
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78323255 eV

  energy without entropy =    -2095.78323255  energy(sigma->0) =    -2095.78323255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1840: real time      0.1849
    SETDIJ:  cpu time      2.6848: real time      2.6942
    TRIAL :  cpu time    270.2550: real time    271.3761
    CORREC:  cpu time    281.0568: real time    282.8714
    EDDIAG:  cpu time    272.8063: real time    273.9289
    CHARGE:  cpu time      0.1694: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time    827.1576: real time    831.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3308242E-06  (-0.1329112E-06)
 number of electron    1124.0000013 magnetization       4.0000004
 augmentation part      142.0063116 magnetization       3.3696623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.19275685
  -Hartree energ DENC   =    -27090.75357852
  -exchange      EXHF   =      4801.88704073
  -V(xc)+E(xc)   XCENC  =      1967.18177520
  PAW double counting   =    318940.33613775  -318062.80759644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21196653
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78323288 eV

  energy without entropy =    -2095.78323288  energy(sigma->0) =    -2095.78323288
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9661


 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  -5.2354       2  -5.0750       3  -5.3686       4  -5.0957       5  -5.1280
       6  -5.1135       7  -5.2153       8  -5.1523       9  -5.1612      10  -5.1614
      11  -5.3186      12  -5.0884      13  -5.1506      14  -5.2549      15  -5.1177
      16  -5.1277      17 -70.6341      18 -70.7511      19 -70.6926      20 -70.7606
      21 -70.7047      22 -70.7079      23 -70.6919      24 -70.7351      25 -70.6860
      26 -71.1369      27 -70.7638      28 -70.6969      29 -70.7273      30 -70.7501
      31 -70.8145      32 -81.9530      33 -82.0400      34 -82.0795      35 -82.1359
      36 -81.9640      37 -81.9579      38 -82.0203      39 -82.0061      40 -82.3277
      41 -81.9627      42 -82.0271      43 -81.9495      44 -82.1598      45 -81.9399
      46 -81.9812      47 -81.9326      48 -81.9553      49 -82.2506      50 -81.9835
      51 -81.9918      52 -81.9472      53 -81.9777      54 -81.9633      55 -81.9449
      56 -82.0228      57 -81.9409      58 -82.3416      59 -82.0105      60 -82.0333
      61 -81.9266      62 -82.0450      63 -81.9391      64 -81.9591      65 -81.6654
      66 -81.6552      67 -81.6146      68 -81.6216      69 -81.6479      70 -81.6160
      71 -81.5852      72 -81.6470      73 -81.5609      74 -83.0288      75 -81.6119
      76 -81.6259      77 -81.5928      78 -81.7038      79 -81.5989      80 -63.5801
      81 -63.3895      82 -63.4144      83 -63.3874      84 -64.0400      85 -63.3786
      86 -63.4243      87 -63.3524      88 -63.3843      89 -63.4305      90 -63.4532
      91 -63.5180      92 -63.4164      93 -63.3683      94 -63.5697      95 -63.4477
      96 -64.4108      97 -64.3759      98 -64.2673      99 -64.2229     100 -64.2211
     101 -64.2614     102 -64.2313     103 -64.2028     104 -64.2688     105 -64.1859
     106 -65.1536     107 -64.2381     108 -64.2548     109 -64.2034     110 -64.3396
     111 -64.2025     112 -63.3023     113 -64.1010     114 -63.3043     115 -63.3238
     116 -63.3053     117 -63.3539     118 -63.3065     119 -63.2946     120 -63.3253
     121 -63.2996     122 -63.5189     123 -63.4693     124 -63.3845     125 -63.2653
     126 -63.4198     127 -63.2927     128 -64.3790     129 -64.2222     130 -64.1294
     131 -64.1400     132 -64.1335     133 -64.1519     134 -64.1196     135 -64.0842
     136 -64.1516     137 -64.0715     138 -65.0615     139 -64.1119     140 -64.1298
     141 -64.0765     142 -64.2817     143 -64.0876     144 -63.9458     145 -63.0762
     146 -63.1545     147 -63.0539     148 -63.1095     149 -63.0768     150 -63.0945
     151 -63.0486     152 -63.1110     153 -63.0320     154 -64.3824     155 -63.0892
     156 -63.0764     157 -63.0771     158 -63.1497     159 -63.0933     160 -64.1350
     161 -64.3161     162 -64.1992     163 -64.1911     164 -64.1000     165 -64.1300
     166 -64.1527     167 -64.1300     168 -64.3205     169 -64.1028     170 -64.3206
     171 -64.1298     172 -64.2651     173 -64.0998     174 -64.1584     175 -64.0762
     176 -63.1143     177 -63.0199     178 -67.0954     179 -63.0754     180 -63.0726
     181 -63.0426     182 -63.1690     183 -63.0587     184 -63.4394     185 -63.1383
     186 -63.1220     187 -63.0438     188 -63.0741     189 -63.1390     190 -63.0569
     191 -63.0712     192 -64.2591     193 -64.1863     194 -64.4782     195 -64.2698
     196 -64.2266     197 -64.1680     198 -64.2908     199 -64.2068     200 -64.2125
     201 -64.5149     202 -64.2099     203 -64.2124     204 -64.1866     205 -64.3130
     206 -64.1829     207 -64.1913     208 -42.9764



 E-fermi :  -1.4508     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4507988227

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1254      1.00000
      2     -23.7591      1.00000
      3     -23.7162      1.00000
      4     -23.6948      1.00000
      5     -23.6192      1.00000
      6     -23.6065      1.00000
      7     -23.5616      1.00000
      8     -23.5332      1.00000
      9     -23.4786      1.00000
     10     -23.3400      1.00000
     11     -23.3263      1.00000
     12     -23.2818      1.00000
     13     -23.2350      1.00000
     14     -23.2102      1.00000
     15     -23.2049      1.00000
     16     -23.1918      1.00000
     17     -23.1579      1.00000
     18     -23.0892      1.00000
     19     -23.0313      1.00000
     20     -22.9907      1.00000
     21     -22.9781      1.00000
     22     -22.9576      1.00000
     23     -22.9402      1.00000
     24     -22.9301      1.00000
     25     -22.9146      1.00000
     26     -22.9064      1.00000
     27     -22.8780      1.00000
     28     -22.8592      1.00000
     29     -22.7828      1.00000
     30     -22.6038      1.00000
     31     -22.5791      1.00000
     32     -22.5448      1.00000
     33     -22.4762      1.00000
     34     -22.4662      1.00000
     35     -22.3841      1.00000
     36     -22.3599      1.00000
     37     -22.3248      1.00000
     38     -22.2983      1.00000
     39     -22.2845      1.00000
     40     -22.2717      1.00000
     41     -22.2658      1.00000
     42     -22.2601      1.00000
     43     -22.2342      1.00000
     44     -22.2220      1.00000
     45     -22.1893      1.00000
     46     -22.1184      1.00000
     47     -21.9571      1.00000
     48     -21.9039      1.00000
     49     -21.8794      1.00000
     50     -21.8589      1.00000
     51     -21.8501      1.00000
     52     -21.8436      1.00000
     53     -21.8400      1.00000
     54     -21.8003      1.00000
     55     -21.7953      1.00000
     56     -21.7777      1.00000
     57     -21.7706      1.00000
     58     -21.7642      1.00000
     59     -21.7611      1.00000
     60     -21.7559      1.00000
     61     -21.7493      1.00000
     62     -21.7488      1.00000
     63     -21.7378      1.00000
     64     -21.7328      1.00000
     65     -21.7275      1.00000
     66     -21.7189      1.00000
     67     -21.7129      1.00000
     68     -21.6588      1.00000
     69     -21.6417      1.00000
     70     -21.6085      1.00000
     71     -21.4957      1.00000
     72     -21.4815      1.00000
     73     -21.4535      1.00000
     74     -21.4124      1.00000
     75     -21.4052      1.00000
     76     -21.3771      1.00000
     77     -21.3630      1.00000
     78     -21.3455      1.00000
     79     -21.3232      1.00000
     80     -21.3165      1.00000
     81     -21.3016      1.00000
     82     -21.2924      1.00000
     83     -21.2748      1.00000
     84     -21.2608      1.00000
     85     -21.2018      1.00000
     86     -21.1672      1.00000
     87     -21.1040      1.00000
     88     -21.0859      1.00000
     89     -21.0799      1.00000
     90     -21.0716      1.00000
     91     -21.0594      1.00000
     92     -21.0474      1.00000
     93     -21.0335      1.00000
     94     -21.0033      1.00000
     95     -20.9942      1.00000
     96     -20.9842      1.00000
     97     -20.9813      1.00000
     98     -20.9617      1.00000
     99     -20.9604      1.00000
    100     -20.9414      1.00000
    101     -20.9339      1.00000
    102     -20.9271      1.00000
    103     -20.9154      1.00000
    104     -20.9050      1.00000
    105     -20.9026      1.00000
    106     -20.8935      1.00000
    107     -20.8838      1.00000
    108     -20.8712      1.00000
    109     -20.8695      1.00000
    110     -20.8665      1.00000
    111     -20.8594      1.00000
    112     -20.8551      1.00000
    113     -20.8220      1.00000
    114     -20.8137      1.00000
    115     -20.7324      1.00000
    116     -20.7175      1.00000
    117     -20.7106      1.00000
    118     -20.6914      1.00000
    119     -20.6632      1.00000
    120     -20.6552      1.00000
    121     -20.6324      1.00000
    122     -20.5474      1.00000
    123     -20.5428      1.00000
    124     -20.5301      1.00000
    125     -20.5094      1.00000
    126     -20.4942      1.00000
    127     -20.4775      1.00000
    128     -20.4543      1.00000
    129     -13.6645      1.00000
    130     -13.6133      1.00000
    131     -13.6025      1.00000
    132     -13.5974      1.00000
    133     -13.5696      1.00000
    134     -13.5370      1.00000
    135     -13.5292      1.00000
    136     -13.5196      1.00000
    137     -13.5097      1.00000
    138     -13.5049      1.00000
    139     -13.4833      1.00000
    140     -13.4761      1.00000
    141     -13.4588      1.00000
    142     -13.4501      1.00000
    143     -13.4411      1.00000
    144     -13.4394      1.00000
    145     -13.4360      1.00000
    146     -13.4351      1.00000
    147     -13.4173      1.00000
    148     -13.4158      1.00000
    149     -13.4130      1.00000
    150     -13.4074      1.00000
    151     -13.4056      1.00000
    152     -13.4042      1.00000
    153     -13.4014      1.00000
    154     -13.3992      1.00000
    155     -13.3929      1.00000
    156     -13.3795      1.00000
    157     -13.3773      1.00000
    158     -13.3761      1.00000
    159     -13.3751      1.00000
    160     -13.3745      1.00000
    161     -13.3672      1.00000
    162     -13.3651      1.00000
    163     -13.3648      1.00000
    164     -13.3544      1.00000
    165     -13.3542      1.00000
    166     -13.3511      1.00000
    167     -13.3503      1.00000
    168     -13.3420      1.00000
    169     -13.3343      1.00000
    170     -13.3324      1.00000
    171     -13.3313      1.00000
    172     -13.3224      1.00000
    173     -13.3161      1.00000
    174     -13.3014      1.00000
    175     -13.2929      1.00000
    176     -13.2824      1.00000
    177     -11.7438      1.00000
    178     -11.4732      1.00000
    179     -11.4021      1.00000
    180     -11.2890      1.00000
    181     -11.1176      1.00000
    182     -11.0489      1.00000
    183     -10.8976      1.00000
    184     -10.8795      1.00000
    185     -10.7921      1.00000
    186     -10.7483      1.00000
    187     -10.7316      1.00000
    188     -10.6731      1.00000
    189     -10.6159      1.00000
    190     -10.5960      1.00000
    191     -10.5655      1.00000
    192     -10.4711      1.00000
    193     -10.3143      1.00000
    194     -10.1882      1.00000
    195     -10.1477      1.00000
    196     -10.1035      1.00000
    197     -10.0809      1.00000
    198     -10.0108      1.00000
    199     -10.0049      1.00000
    200      -9.9520      1.00000
    201      -9.8764      1.00000
    202      -9.8349      1.00000
    203      -9.8202      1.00000
    204      -9.7590      1.00000
    205      -9.7028      1.00000
    206      -9.6069      1.00000
    207      -9.5246      1.00000
    208      -9.3725      1.00000
    209      -9.2574      1.00000
    210      -9.2313      1.00000
    211      -9.0570      1.00000
    212      -8.9742      1.00000
    213      -8.9091      1.00000
    214      -8.8620      1.00000
    215      -8.8330      1.00000
    216      -8.8145      1.00000
    217      -8.8021      1.00000
    218      -8.7765      1.00000
    219      -8.7552      1.00000
    220      -8.7530      1.00000
    221      -8.6359      1.00000
    222      -8.5555      1.00000
    223      -8.4753      1.00000
    224      -8.4049      1.00000
    225      -8.3565      1.00000
    226      -8.2344      1.00000
    227      -8.1808      1.00000
    228      -8.1626      1.00000
    229      -8.0535      1.00000
    230      -8.0241      1.00000
    231      -8.0011      1.00000
    232      -7.9708      1.00000
    233      -7.9589      1.00000
    234      -7.9207      1.00000
    235      -7.8948      1.00000
    236      -7.8895      1.00000
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    238      -7.8430      1.00000
    239      -7.8316      1.00000
    240      -7.8150      1.00000
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    243      -7.7645      1.00000
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    247      -7.6603      1.00000
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    255      -7.4401      1.00000
    256      -7.4332      1.00000
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    258      -7.3466      1.00000
    259      -7.3202      1.00000
    260      -7.2902      1.00000
    261      -7.2594      1.00000
    262      -7.0689      1.00000
    263      -6.8959      1.00000
    264      -6.8494      1.00000
    265      -6.8303      1.00000
    266      -6.7767      1.00000
    267      -6.7541      1.00000
    268      -6.7376      1.00000
    269      -6.7087      1.00000
    270      -6.6959      1.00000
    271      -6.6937      1.00000
    272      -6.6750      1.00000
    273      -6.6701      1.00000
    274      -6.6466      1.00000
    275      -6.6233      1.00000
    276      -6.5952      1.00000
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    278      -6.5667      1.00000
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    280      -6.5231      1.00000
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    282      -6.4695      1.00000
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    289      -6.3309      1.00000
    290      -6.3110      1.00000
    291      -6.2740      1.00000
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    297      -6.1844      1.00000
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    300      -6.1092      1.00000
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    547      -2.1525      1.00000
    548      -2.1281      1.00000
    549      -2.0870      1.00000
    550      -2.0644      1.00000
    551      -2.0133      1.00000
    552      -2.0004      1.00000
    553      -1.9624      1.00000
    554      -1.9271      1.00000
    555      -1.9067      1.00000
    556      -1.9000      1.00000
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    562      -1.7992      1.00000
    563      -1.7735      1.00000
    564      -1.7538      1.00000
    565       0.5145      0.00000
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    567       6.9307      0.00000
    568       7.0552      0.00000
    569       7.1535      0.00000
    570       7.1590      0.00000
    571       7.2363      0.00000
    572       7.2673      0.00000
    573       7.3190      0.00000
    574       7.3328      0.00000
    575       7.4563      0.00000
    576       7.5180      0.00000
    577       7.5582      0.00000
    578       7.5881      0.00000
    579       7.9498      0.00000
    580       8.1966      0.00000
    581       8.2991      0.00000
    582       8.3544      0.00000
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    584       8.4248      0.00000
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    587       8.5214      0.00000
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    600       9.1055      0.00000
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    606       9.2785      0.00000
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    608       9.3005      0.00000
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    673      10.5844      0.00000
    674      10.5998      0.00000
    675      10.6067      0.00000
    676      10.6300      0.00000
 Fermi energy:        -1.4507988227

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7448      1.00000
      2     -23.8444      1.00000
      3     -23.7371      1.00000
      4     -23.7058      1.00000
      5     -23.6880      1.00000
      6     -23.6183      1.00000
      7     -23.5553      1.00000
      8     -23.5327      1.00000
      9     -23.4861      1.00000
     10     -23.4765      1.00000
     11     -23.3246      1.00000
     12     -23.3092      1.00000
     13     -23.2744      1.00000
     14     -23.2320      1.00000
     15     -23.2081      1.00000
     16     -23.2053      1.00000
     17     -23.1942      1.00000
     18     -23.1574      1.00000
     19     -23.0612      1.00000
     20     -23.0207      1.00000
     21     -22.9837      1.00000
     22     -22.9706      1.00000
     23     -22.9483      1.00000
     24     -22.9393      1.00000
     25     -22.9260      1.00000
     26     -22.9146      1.00000
     27     -22.9062      1.00000
     28     -22.8780      1.00000
     29     -22.8591      1.00000
     30     -22.7072      1.00000
     31     -22.6087      1.00000
     32     -22.5581      1.00000
     33     -22.5374      1.00000
     34     -22.4661      1.00000
     35     -22.4425      1.00000
     36     -22.3750      1.00000
     37     -22.3547      1.00000
     38     -22.3185      1.00000
     39     -22.2959      1.00000
     40     -22.2798      1.00000
     41     -22.2709      1.00000
     42     -22.2582      1.00000
     43     -22.2451      1.00000
     44     -22.2221      1.00000
     45     -22.1992      1.00000
     46     -22.1631      1.00000
     47     -22.1081      1.00000
     48     -21.9542      1.00000
     49     -21.9030      1.00000
     50     -21.8770      1.00000
     51     -21.8548      1.00000
     52     -21.8433      1.00000
     53     -21.8416      1.00000
     54     -21.8002      1.00000
     55     -21.7946      1.00000
     56     -21.7711      1.00000
     57     -21.7642      1.00000
     58     -21.7617      1.00000
     59     -21.7560      1.00000
     60     -21.7500      1.00000
     61     -21.7495      1.00000
     62     -21.7378      1.00000
     63     -21.7330      1.00000
     64     -21.7276      1.00000
     65     -21.7188      1.00000
     66     -21.7129      1.00000
     67     -21.6740      1.00000
     68     -21.5384      1.00000
     69     -21.5047      1.00000
     70     -21.4733      1.00000
     71     -21.4361      1.00000
     72     -21.4107      1.00000
     73     -21.4016      1.00000
     74     -21.3798      1.00000
     75     -21.3588      1.00000
     76     -21.3435      1.00000
     77     -21.3371      1.00000
     78     -21.3168      1.00000
     79     -21.3021      1.00000
     80     -21.2940      1.00000
     81     -21.2760      1.00000
     82     -21.2690      1.00000
     83     -21.2586      1.00000
     84     -21.2368      1.00000
     85     -21.1707      1.00000
     86     -21.1449      1.00000
     87     -21.0896      1.00000
     88     -21.0796      1.00000
     89     -21.0713      1.00000
     90     -21.0679      1.00000
     91     -21.0587      1.00000
     92     -21.0334      1.00000
     93     -21.0029      1.00000
     94     -20.9936      1.00000
     95     -20.9835      1.00000
     96     -20.9813      1.00000
     97     -20.9616      1.00000
     98     -20.9586      1.00000
     99     -20.9561      1.00000
    100     -20.9372      1.00000
    101     -20.9287      1.00000
    102     -20.9197      1.00000
    103     -20.9145      1.00000
    104     -20.9048      1.00000
    105     -20.8990      1.00000
    106     -20.8927      1.00000
    107     -20.8838      1.00000
    108     -20.8711      1.00000
    109     -20.8695      1.00000
    110     -20.8659      1.00000
    111     -20.8591      1.00000
    112     -20.8549      1.00000
    113     -20.8220      1.00000
    114     -20.8137      1.00000
    115     -20.7320      1.00000
    116     -20.7174      1.00000
    117     -20.7106      1.00000
    118     -20.6914      1.00000
    119     -20.6632      1.00000
    120     -20.6552      1.00000
    121     -20.6324      1.00000
    122     -20.5474      1.00000
    123     -20.5427      1.00000
    124     -20.5300      1.00000
    125     -20.5094      1.00000
    126     -20.4942      1.00000
    127     -20.4775      1.00000
    128     -20.4543      1.00000
    129     -13.6644      1.00000
    130     -13.6130      1.00000
    131     -13.6024      1.00000
    132     -13.5964      1.00000
    133     -13.5695      1.00000
    134     -13.5367      1.00000
    135     -13.5293      1.00000
    136     -13.5196      1.00000
    137     -13.5089      1.00000
    138     -13.5045      1.00000
    139     -13.4831      1.00000
    140     -13.4761      1.00000
    141     -13.4587      1.00000
    142     -13.4488      1.00000
    143     -13.4411      1.00000
    144     -13.4394      1.00000
    145     -13.4360      1.00000
    146     -13.4351      1.00000
    147     -13.4173      1.00000
    148     -13.4158      1.00000
    149     -13.4129      1.00000
    150     -13.4074      1.00000
    151     -13.4056      1.00000
    152     -13.4042      1.00000
    153     -13.4014      1.00000
    154     -13.3992      1.00000
    155     -13.3929      1.00000
    156     -13.3795      1.00000
    157     -13.3773      1.00000
    158     -13.3760      1.00000
    159     -13.3751      1.00000
    160     -13.3745      1.00000
    161     -13.3672      1.00000
    162     -13.3651      1.00000
    163     -13.3648      1.00000
    164     -13.3544      1.00000
    165     -13.3542      1.00000
    166     -13.3511      1.00000
    167     -13.3503      1.00000
    168     -13.3420      1.00000
    169     -13.3343      1.00000
    170     -13.3324      1.00000
    171     -13.3313      1.00000
    172     -13.3224      1.00000
    173     -13.3161      1.00000
    174     -13.3014      1.00000
    175     -13.2929      1.00000
    176     -13.2824      1.00000
    177     -11.7515      1.00000
    178     -11.4506      1.00000
    179     -11.3758      1.00000
    180     -11.2797      1.00000
    181     -11.0654      1.00000
    182     -11.0295      1.00000
    183     -10.8789      1.00000
    184     -10.8373      1.00000
    185     -10.7473      1.00000
    186     -10.7431      1.00000
    187     -10.6837      1.00000
    188     -10.6444      1.00000
    189     -10.6035      1.00000
    190     -10.5826      1.00000
    191     -10.5410      1.00000
    192     -10.4489      1.00000
    193     -10.2267      1.00000
    194     -10.1440      1.00000
    195     -10.1026      1.00000
    196     -10.0413      1.00000
    197     -10.0095      1.00000
    198      -9.9856      1.00000
    199      -9.9490      1.00000
    200      -9.8709      1.00000
    201      -9.8449      1.00000
    202      -9.7956      1.00000
    203      -9.7574      1.00000
    204      -9.7004      1.00000
    205      -9.3670      1.00000
    206      -9.1553      1.00000
    207      -8.9965      1.00000
    208      -8.9629      1.00000
    209      -8.9003      1.00000
    210      -8.8691      1.00000
    211      -8.8339      1.00000
    212      -8.8228      1.00000
    213      -8.8060      1.00000
    214      -8.7750      1.00000
    215      -8.7623      1.00000
    216      -8.6660      1.00000
    217      -8.5844      1.00000
    218      -8.5620      1.00000
    219      -8.4119      1.00000
    220      -8.3962      1.00000
    221      -8.3251      1.00000
    222      -8.2699      1.00000
    223      -8.2195      1.00000
    224      -8.1721      1.00000
    225      -8.0973      1.00000
    226      -8.0215      1.00000
    227      -7.9881      1.00000
    228      -7.9573      1.00000
    229      -7.9382      1.00000
    230      -7.9181      1.00000
    231      -7.8976      1.00000
    232      -7.8907      1.00000
    233      -7.8744      1.00000
    234      -7.8646      1.00000
    235      -7.8285      1.00000
    236      -7.8184      1.00000
    237      -7.8073      1.00000
    238      -7.7871      1.00000
    239      -7.7626      1.00000
    240      -7.7346      1.00000
    241      -7.7236      1.00000
    242      -7.7046      1.00000
    243      -7.6751      1.00000
    244      -7.6627      1.00000
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    246      -7.5810      1.00000
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    248      -7.5199      1.00000
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    250      -7.4829      1.00000
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    253      -7.3964      1.00000
    254      -7.3701      1.00000
    255      -7.3471      1.00000
    256      -7.3201      1.00000
    257      -7.2914      1.00000
    258      -7.2403      1.00000
    259      -6.9790      1.00000
    260      -6.8880      1.00000
    261      -6.8665      1.00000
    262      -6.8424      1.00000
    263      -6.7868      1.00000
    264      -6.7644      1.00000
    265      -6.7522      1.00000
    266      -6.7381      1.00000
    267      -6.7087      1.00000
    268      -6.6964      1.00000
    269      -6.6832      1.00000
    270      -6.6796      1.00000
    271      -6.6619      1.00000
    272      -6.6468      1.00000
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    274      -6.5861      1.00000
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    276      -6.5486      1.00000
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    280      -6.4594      1.00000
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    294      -6.1914      1.00000
    295      -6.1810      1.00000
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    300      -6.0771      1.00000
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    456      -3.2977      1.00000
    457      -3.2809      1.00000
    458      -3.2782      1.00000
    459      -3.2589      1.00000
    460      -3.2526      1.00000
    461      -3.2365      1.00000
    462      -3.2284      1.00000
    463      -3.2238      1.00000
    464      -3.2070      1.00000
    465      -3.1910      1.00000
    466      -3.1838      1.00000
    467      -3.1759      1.00000
    468      -3.1599      1.00000
    469      -3.1440      1.00000
    470      -3.1390      1.00000
    471      -3.1304      1.00000
    472      -3.1169      1.00000
    473      -3.1004      1.00000
    474      -3.0806      1.00000
    475      -3.0623      1.00000
    476      -3.0582      1.00000
    477      -3.0434      1.00000
    478      -3.0235      1.00000
    479      -3.0191      1.00000
    480      -3.0147      1.00000
    481      -3.0031      1.00000
    482      -2.9973      1.00000
    483      -2.9860      1.00000
    484      -2.9785      1.00000
    485      -2.9674      1.00000
    486      -2.9530      1.00000
    487      -2.9393      1.00000
    488      -2.9317      1.00000
    489      -2.9073      1.00000
    490      -2.9005      1.00000
    491      -2.8886      1.00000
    492      -2.8616      1.00000
    493      -2.8463      1.00000
    494      -2.8425      1.00000
    495      -2.8265      1.00000
    496      -2.8252      1.00000
    497      -2.8125      1.00000
    498      -2.8068      1.00000
    499      -2.7974      1.00000
    500      -2.7804      1.00000
    501      -2.7690      1.00000
    502      -2.7547      1.00000
    503      -2.7404      1.00000
    504      -2.7281      1.00000
    505      -2.7157      1.00000
    506      -2.7065      1.00000
    507      -2.6966      1.00000
    508      -2.6902      1.00000
    509      -2.6742      1.00000
    510      -2.6624      1.00000
    511      -2.6517      1.00000
    512      -2.6475      1.00000
    513      -2.6434      1.00000
    514      -2.6230      1.00000
    515      -2.5973      1.00000
    516      -2.5886      1.00000
    517      -2.5619      1.00000
    518      -2.5551      1.00000
    519      -2.5460      1.00000
    520      -2.5279      1.00000
    521      -2.5224      1.00000
    522      -2.5070      1.00000
    523      -2.4932      1.00000
    524      -2.4887      1.00000
    525      -2.4811      1.00000
    526      -2.4584      1.00000
    527      -2.4557      1.00000
    528      -2.4453      1.00000
    529      -2.4277      1.00000
    530      -2.4083      1.00000
    531      -2.3904      1.00000
    532      -2.3781      1.00000
    533      -2.3748      1.00000
    534      -2.3676      1.00000
    535      -2.3204      1.00000
    536      -2.3060      1.00000
    537      -2.2942      1.00000
    538      -2.2843      1.00000
    539      -2.2714      1.00000
    540      -2.2533      1.00000
    541      -2.1956      1.00000
    542      -2.1802      1.00000
    543      -2.1551      1.00000
    544      -2.1287      1.00000
    545      -2.0871      1.00000
    546      -2.0651      1.00000
    547      -2.0133      1.00000
    548      -2.0006      1.00000
    549      -1.9623      1.00000
    550      -1.9269      1.00000
    551      -1.9066      1.00000
    552      -1.8999      1.00000
    553      -1.8953      1.00000
    554      -1.8747      1.00000
    555      -1.8653      1.00000
    556      -1.8548      1.00000
    557      -1.8266      1.00000
    558      -1.7993      1.00000
    559      -1.7735      1.00000
    560      -1.7536      1.00000
    561       3.5144      0.00000
    562       3.6104      0.00000
    563       3.8592      0.00000
    564       4.2958      0.00000
    565       4.4758      0.00000
    566       5.8212      0.00000
    567       6.9504      0.00000
    568       7.1107      0.00000
    569       7.1455      0.00000
    570       7.1636      0.00000
    571       7.2408      0.00000
    572       7.2679      0.00000
    573       7.3286      0.00000
    574       7.3390      0.00000
    575       7.4566      0.00000
    576       7.5268      0.00000
    577       7.5626      0.00000
    578       7.5896      0.00000
    579       7.9501      0.00000
    580       8.2182      0.00000
    581       8.3265      0.00000
    582       8.3672      0.00000
    583       8.3801      0.00000
    584       8.4399      0.00000
    585       8.4530      0.00000
    586       8.4659      0.00000
    587       8.5309      0.00000
    588       8.5628      0.00000
    589       8.6088      0.00000
    590       8.6507      0.00000
    591       8.6871      0.00000
    592       8.7333      0.00000
    593       8.8431      0.00000
    594       8.8511      0.00000
    595       8.8756      0.00000
    596       8.9593      0.00000
    597       8.9948      0.00000
    598       9.0231      0.00000
    599       9.1106      0.00000
    600       9.1193      0.00000
    601       9.1789      0.00000
    602       9.1877      0.00000
    603       9.2216      0.00000
    604       9.2373      0.00000
    605       9.2640      0.00000
    606       9.2839      0.00000
    607       9.2981      0.00000
    608       9.3048      0.00000
    609       9.3196      0.00000
    610       9.3355      0.00000
    611       9.3665      0.00000
    612       9.3843      0.00000
    613       9.3936      0.00000
    614       9.4104      0.00000
    615       9.4263      0.00000
    616       9.4468      0.00000
    617       9.4811      0.00000
    618       9.4882      0.00000
    619       9.4935      0.00000
    620       9.5286      0.00000
    621       9.5526      0.00000
    622       9.5975      0.00000
    623       9.6089      0.00000
    624       9.6234      0.00000
    625       9.6794      0.00000
    626       9.6834      0.00000
    627       9.6884      0.00000
    628       9.7285      0.00000
    629       9.7401      0.00000
    630       9.7704      0.00000
    631       9.7929      0.00000
    632       9.7946      0.00000
    633       9.8109      0.00000
    634       9.8250      0.00000
    635       9.8305      0.00000
    636       9.8361      0.00000
    637       9.8448      0.00000
    638       9.8588      0.00000
    639       9.8715      0.00000
    640       9.8788      0.00000
    641       9.9148      0.00000
    642       9.9411      0.00000
    643       9.9786      0.00000
    644       9.9881      0.00000
    645      10.0117      0.00000
    646      10.0466      0.00000
    647      10.0666      0.00000
    648      10.0913      0.00000
    649      10.1221      0.00000
    650      10.1454      0.00000
    651      10.1626      0.00000
    652      10.1948      0.00000
    653      10.2150      0.00000
    654      10.2425      0.00000
    655      10.2482      0.00000
    656      10.2583      0.00000
    657      10.3023      0.00000
    658      10.3188      0.00000
    659      10.3370      0.00000
    660      10.3569      0.00000
    661      10.3652      0.00000
    662      10.3753      0.00000
    663      10.3895      0.00000
    664      10.4015      0.00000
    665      10.4309      0.00000
    666      10.4325      0.00000
    667      10.4891      0.00000
    668      10.5160      0.00000
    669      10.5348      0.00000
    670      10.5450      0.00000
    671      10.5634      0.00000
    672      10.5778      0.00000
    673      10.5911      0.00000
    674      10.5972      0.00000
    675      10.6099      0.00000
    676      10.6497      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
-14.268  -0.002  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.002 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.821  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.575   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.821  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.575   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   6.096
   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   0.900
   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        0.423   0.468   0.000   0.891
   25        0.423   0.467   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   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        0.667   1.032   0.000   1.700
   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   1.701
   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   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   0.000   1.691
   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   1.025   0.000   1.691
   64        0.670   1.035   0.000   1.704
   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   1.689
   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   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   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   1.693
   80        1.559   3.703   0.000   5.262
   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.256
   86        1.557   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        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   0.000   5.284
  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        1.559   3.733   0.000   5.291
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   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   3.697   0.000   5.255
  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   3.745   0.000   5.301
  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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.665   0.000   5.230
  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   3.687   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   5.286
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  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        1.598   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  185        1.560   3.695   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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.294
  200        1.560   3.733   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.483   6.278 873.576



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    522.7462: real time    526.2438
    FORNL :  cpu time      0.7813: real time      0.7849
    STRESS:  cpu time      2.3695: real time      2.3803
    FORCOR:  cpu time      0.1944: real time      0.1953
    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  -14533.70557-13342.50558-14538.64328   296.77333  -255.60095   850.42225
  Hartree  8694.07549  9746.04450  8650.63307   183.39404  -186.58979   692.80062
  E(xc)   -3261.18048 -3257.16107 -3260.35073    -0.92310     0.09706     0.38850
  Local  -10006.00163-12230.92651 -9920.84829  -474.48203   442.98051 -1542.87685
  n-local  -530.49638  -580.54955  -543.93599    13.10365    -2.03347    -4.67070
  augment   652.16139   658.26975   651.90124    -4.12727     0.23168    -0.36414
  Kinetic 19624.82157 19640.20975 19609.45814   -11.32542    11.72723     2.72436
  Fock    -3085.22192 -3082.20068 -3084.67907    -0.10392    -1.03663     0.47707
  -------------------------------------------------------------------------------------
  Total     -48.32715   -51.59902   -39.24453     2.30929     9.77563    -1.09889
  in kB     -25.54770   -27.27734   -20.74626     1.22078     5.16780    -0.58092
  external pressure =      -24.52 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.524E+01 -.612E+01 0.237E+02   -.565E+01 0.640E+01 -.233E+02   0.293E+00 -.201E+00 -.331E+00
   0.205E+01 -.986E+01 0.252E+02   -.237E+01 0.956E+01 -.246E+02   0.240E+00 0.224E+00 -.415E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.942E+01 -.307E+02   -.478E+00 0.982E+00 -.439E+00
   0.532E+01 -.798E+01 0.288E+02   -.555E+01 0.763E+01 -.283E+02   0.167E+00 0.255E+00 -.352E+00
   0.365E+01 -.560E+01 0.275E+02   -.395E+01 0.537E+01 -.270E+02   0.219E+00 0.170E+00 -.389E+00
   0.691E+01 -.716E+01 0.238E+02   -.716E+01 0.686E+01 -.234E+02   0.185E+00 0.217E+00 -.345E+00
   -.142E+02 -.132E+02 0.355E+02   0.134E+02 0.127E+02 -.348E+02   0.597E+00 0.395E+00 -.488E+00
   0.253E+01 -.862E+00 0.182E+02   -.292E+01 0.666E+00 -.179E+02   0.286E+00 0.144E+00 -.189E+00
   -.555E+01 0.149E+02 -.289E+02   0.563E+01 -.143E+02 0.282E+02   -.587E-01 -.481E+00 0.463E+00
   -.677E+01 0.429E+01 -.203E+02   0.696E+01 -.404E+01 0.200E+02   -.139E+00 -.190E+00 0.201E+00
   -.562E+00 -.148E+02 -.381E+02   0.995E+00 0.142E+02 0.370E+02   -.318E+00 0.482E+00 0.789E+00
   -.429E+01 0.533E+01 -.255E+02   0.461E+01 -.507E+01 0.251E+02   -.239E+00 -.189E+00 0.339E+00
   -.318E+01 0.905E+01 -.264E+02   0.361E+01 -.862E+01 0.258E+02   -.321E+00 -.318E+00 0.441E+00
   -.558E+01 0.198E+01 -.324E+02   0.607E+01 -.199E+01 0.324E+02   -.363E+00 0.785E-02 0.167E-01
   -.353E+01 0.554E+01 -.276E+02   0.389E+01 -.531E+01 0.269E+02   -.265E+00 -.166E+00 0.496E+00
   -.462E+01 0.420E+01 -.277E+02   0.489E+01 -.392E+01 0.273E+02   -.202E+00 -.207E+00 0.324E+00
   -.139E+02 -.163E+01 -.464E+01   0.130E+02 0.143E+01 0.393E+01   0.924E+00 0.230E+00 0.733E+00
   -.107E+02 -.703E+01 -.693E+01   0.997E+01 0.633E+01 0.621E+01   0.790E+00 0.766E+00 0.759E+00
   -.119E+02 -.790E+01 -.528E+01   0.112E+02 0.714E+01 0.443E+01   0.749E+00 0.819E+00 0.883E+00
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   0.648E+01 0.914E+01 -.147E+03   -.111E+02 -.101E+02 0.172E+03   0.374E+01 0.747E+00 -.202E+02
   0.126E+02 0.124E+02 -.148E+03   -.180E+02 -.136E+02 0.173E+03   0.438E+01 0.939E+00 -.202E+02
   -.226E+01 -.116E+02 0.154E+03   0.811E+01 0.132E+02 -.180E+03   -.474E+01 -.127E+01 0.205E+02
   -.113E+02 -.759E+01 0.146E+03   0.164E+02 0.852E+01 -.171E+03   -.414E+01 -.747E+00 0.202E+02
   -.154E+02 -.886E+01 0.148E+03   0.215E+02 0.835E+01 -.173E+03   -.492E+01 0.432E+00 0.203E+02
   -.127E+02 -.945E+01 0.148E+03   0.182E+02 0.980E+01 -.173E+03   -.450E+01 -.267E+00 0.203E+02
   -.261E+02 -.199E+02 0.153E+03   0.305E+02 0.216E+02 -.179E+03   -.352E+01 -.137E+01 0.205E+02
   -.117E+02 -.688E+01 0.143E+03   0.166E+02 0.774E+01 -.168E+03   -.402E+01 -.689E+00 0.201E+02
   -.143E+02 -.462E+01 0.149E+03   0.195E+02 0.507E+01 -.174E+03   -.419E+01 -.359E+00 0.203E+02
   -.143E+02 -.917E+01 0.147E+03   0.196E+02 0.979E+01 -.172E+03   -.428E+01 -.494E+00 0.202E+02
   -.102E+03 0.393E+02 -.745E+01   0.122E+03 -.457E+02 0.109E+02   -.161E+02 0.522E+01 -.280E+01
   -.107E+03 0.383E+02 -.754E+01   0.127E+03 -.448E+02 0.112E+02   -.162E+02 0.531E+01 -.293E+01
   -.827E+02 0.103E+03 0.320E+02   0.104E+03 -.107E+03 -.295E+02   -.171E+02 0.327E+01 -.211E+01
   -.109E+03 0.451E+02 -.636E+01   0.129E+03 -.519E+02 0.102E+02   -.161E+02 0.555E+01 -.308E+01
   -.109E+03 0.419E+02 -.616E+01   0.129E+03 -.484E+02 0.967E+01   -.162E+02 0.530E+01 -.283E+01
   -.107E+03 0.397E+02 -.823E+01   0.127E+03 -.463E+02 0.117E+02   -.162E+02 0.531E+01 -.276E+01
   -.112E+03 0.405E+02 -.239E+01   0.133E+03 -.472E+02 0.587E+01   -.168E+02 0.549E+01 -.280E+01
   -.106E+03 0.447E+02 -.871E+01   0.126E+03 -.512E+02 0.121E+02   -.163E+02 0.534E+01 -.270E+01
   0.120E+03 -.436E+02 0.184E+02   -.140E+03 0.505E+02 -.213E+02   0.166E+02 -.556E+01 0.233E+01
   0.107E+03 -.353E+02 0.694E+01   -.127E+03 0.416E+02 -.107E+02   0.161E+02 -.517E+01 0.305E+01
   0.106E+03 -.418E+02 0.473E+01   -.126E+03 0.481E+02 -.810E+01   0.162E+02 -.510E+01 0.271E+01
   0.108E+03 -.426E+02 0.502E+01   -.128E+03 0.490E+02 -.855E+01   0.162E+02 -.520E+01 0.285E+01
   0.105E+03 -.433E+02 0.946E+01   -.125E+03 0.498E+02 -.129E+02   0.163E+02 -.529E+01 0.277E+01
   0.104E+03 -.382E+02 0.350E+01   -.123E+03 0.449E+02 -.733E+01   0.159E+02 -.549E+01 0.309E+01
   0.105E+03 -.414E+02 0.652E+01   -.125E+03 0.478E+02 -.101E+02   0.162E+02 -.522E+01 0.287E+01
   0.106E+03 -.442E+02 0.572E+01   -.125E+03 0.509E+02 -.956E+01   0.159E+02 -.547E+01 0.310E+01
   -.702E+02 -.545E+02 0.747E+02   0.845E+02 0.606E+02 -.885E+02   -.116E+02 -.495E+01 0.112E+02
   -.723E+02 -.492E+02 0.741E+02   0.860E+02 0.557E+02 -.877E+02   -.111E+02 -.520E+01 0.110E+02
   -.743E+02 -.453E+02 0.784E+02   0.886E+02 0.543E+02 -.917E+02   -.116E+02 -.726E+01 0.108E+02
   -.750E+02 -.489E+02 0.780E+02   0.886E+02 0.558E+02 -.915E+02   -.111E+02 -.563E+01 0.109E+02
   -.753E+02 -.531E+02 0.723E+02   0.889E+02 0.597E+02 -.851E+02   -.110E+02 -.538E+01 0.104E+02
   -.735E+02 -.483E+02 0.734E+02   0.873E+02 0.549E+02 -.870E+02   -.111E+02 -.534E+01 0.110E+02
   -.716E+02 -.447E+02 0.699E+02   0.855E+02 0.513E+02 -.828E+02   -.113E+02 -.540E+01 0.104E+02
   -.751E+02 -.471E+02 0.740E+02   0.887E+02 0.536E+02 -.877E+02   -.110E+02 -.532E+01 0.111E+02
   0.759E+02 0.490E+02 -.734E+02   -.900E+02 -.557E+02 0.870E+02   0.114E+02 0.541E+01 -.110E+02
   0.899E+02 0.474E+02 -.784E+02   -.104E+03 -.542E+02 0.919E+02   0.115E+02 0.556E+01 -.110E+02
   0.758E+02 0.473E+02 -.749E+02   -.899E+02 -.540E+02 0.883E+02   0.114E+02 0.543E+01 -.109E+02
   0.738E+02 0.497E+02 -.756E+02   -.876E+02 -.570E+02 0.894E+02   0.111E+02 0.584E+01 -.112E+02
   0.715E+02 0.480E+02 -.743E+02   -.853E+02 -.544E+02 0.876E+02   0.112E+02 0.520E+01 -.108E+02
   0.664E+02 0.439E+02 -.813E+02   -.807E+02 -.503E+02 0.959E+02   0.116E+02 0.519E+01 -.118E+02
   0.702E+02 0.461E+02 -.733E+02   -.840E+02 -.526E+02 0.864E+02   0.112E+02 0.523E+01 -.106E+02
   0.736E+02 0.497E+02 -.770E+02   -.875E+02 -.564E+02 0.907E+02   0.112E+02 0.539E+01 -.111E+02
   -.199E+02 -.986E+01 -.622E+01   0.212E+02 0.123E+02 0.737E+01   -.128E+01 -.238E+01 -.111E+01
 -----------------------------------------------------------------------------------------------
   0.438E+00 -.853E+00 0.546E+01   -.448E-12 -.639E-13 0.846E-12   0.306E+00 0.127E+00 -.476E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60982      2.75401      4.92999        -0.000250      0.002767     -0.002276
      1.61505     -1.00530     11.89646         0.000732      0.000983      0.001111
      2.01650     10.03800      4.98195         0.002552      0.000526     -0.000960
     -0.17231      6.50495     11.86847        -0.001022     -0.000139      0.001458
     10.92019      2.64661      4.97596         0.000090     -0.001808      0.001441
      8.94949     -1.00298     11.84970        -0.000810     -0.000137     -0.001466
      9.00487     10.07389      5.01902        -0.001633     -0.001427      0.000779
      7.11751      6.52883     11.79887        -0.000822     -0.000993      0.000074
     -0.10099      1.27863      1.86898         0.001396      0.001717      0.000685
     -2.08434     -2.46165      8.83719         0.000724      0.000800      0.002206
     -1.86258      8.61398      1.82822        -0.001024     -0.000214     -0.000714
     -3.85204      5.08300      8.78733         0.001476      0.000969      0.000715
      7.30413      1.25258      1.88936         0.001209      0.000074     -0.000169
      5.32966     -2.47724      8.89090        -0.001108     -0.000717     -0.000204
      5.47611      8.72819      1.87605         0.000291     -0.000981      0.000913
      3.47606      5.08398      8.79559        -0.000554     -0.000296      0.000334
      1.87229     -5.24826     12.33900         0.004210     -0.000811     -0.000529
      2.03285      5.94623      5.46508         0.000255      0.001425      0.000397
      0.05407      2.30063     12.34111         0.000085      0.001923      0.001119
     11.16640     -1.59402      5.45671         0.000726     -0.001721     -0.001747
      9.17956     -5.23403     12.34158         0.000752     -0.001802     -0.000430
      9.35930      5.93347      5.45996         0.000415     -0.001620      0.000186
      7.37725      2.28627     12.34008        -0.000881     -0.000191     -0.000475
     -0.29425      5.43647      1.40911        -0.000595     -0.000477      0.000334
     -2.27804      1.81362      8.30086         0.001707     -0.000017     -0.000424
     -2.11341     13.01727      1.36271        -0.001860      0.000533      0.000117
     -4.09488      9.30009      8.31359        -0.000018     -0.000620      0.000106
      7.02281      5.43909      1.42472        -0.000460     -0.001553      0.000425
      5.04491      1.78340      8.30170         0.000058      0.000225      0.000175
      5.22452     12.95658      1.41582        -0.001548      0.002126      0.002459
      3.23977      9.32225      8.29455        -0.000946     -0.001053     -0.001600
      3.83254      5.41037      1.16450        -0.001491     -0.000899      0.002936
      1.84794      1.77282      8.05194         0.001333      0.001709     -0.002789
      2.02330     12.90159      1.17884        -0.002429     -0.001746      0.003122
      0.03798      9.30399      8.02248        -0.002148      0.002919     -0.003511
     11.15887      5.38616      1.17369        -0.000221     -0.001639      0.001212
      9.18559      1.74416      8.06406         0.001322     -0.000241      0.000130
      9.34127     12.91164      1.16861        -0.002839      0.000084      0.002886
      7.36623      9.24675      8.07431        -0.000888     -0.002868      0.000773
     -0.32073     -1.49568      5.75696        -0.000773      0.002958     -0.001446
     -2.27336     -5.17069     12.56379        -0.001720      0.003624      0.001260
     -2.09496      5.97832      5.70558        -0.000935      0.001326     -0.002604
     -4.07733      2.33374     12.58192        -0.000982      0.000455     -0.001281
      7.12679     -1.53733      5.71515        -0.000326     -0.000738      0.000927
      5.05509     -5.18167     12.58470         0.004429      0.000454     -0.002481
      5.22888      5.98341      5.71581         0.001617     -0.001689      0.000310
      3.24605      2.34344     12.58557        -0.001171      0.000426      0.001493
      3.78578      2.45181      1.03596         0.001899      0.000336      0.001146
      1.71835     -1.22478      8.03813        -0.001852      0.001291     -0.001755
      1.96619      9.92954      1.07387        -0.004345      0.001400      0.004860
     -0.02091      6.30060      7.94939        -0.003227      0.005669      0.001730
     11.10501      2.40659      1.07896        -0.000838      0.009325      0.008038
      9.16125     -1.23777      7.97603         0.001746     -0.001782      0.001362
      9.30639      9.92723      1.07611         0.000853     -0.001925      0.000714
      7.31705      6.27036      7.95597         0.000491     -0.003770      0.001252
     -0.23091      1.47295      5.80925         0.003876      0.004132     -0.005652
     -2.21772     -2.19327     12.67192         0.000189     -0.002189     -0.000861
     -2.05965      8.95234      5.82039         0.006165     -0.000482     -0.003713
     -4.01522      5.31221     12.67307        -0.000068      0.001192      0.004377
      7.08794      1.44182      5.81580        -0.002039     -0.003696      0.005736
      5.09903     -2.20239     12.69072         0.001127     -0.002942     -0.002294
      5.29909      8.96292      5.81102         0.003328     -0.001134     -0.002955
      3.29215      5.32352     12.67508        -0.002394     -0.000753      0.005227
      3.62586     -0.15259      2.66321        -0.000014      0.000899     -0.001116
      1.63632     -3.85025      9.63392         0.001048      0.001987     -0.004148
      1.82860      7.31716      2.73496        -0.001209     -0.001171      0.000220
     -0.14881      3.69721      9.61889         0.002396      0.001852      0.000423
     10.95377     -0.20608      2.74323        -0.002427      0.003862      0.003176
      8.97542     -3.85347      9.63001        -0.002736     -0.002275     -0.000206
      9.16373      7.31267      2.73889        -0.000805      0.001562     -0.001130
      7.18070      3.65784      9.62296        -0.000081     -0.002158      0.000939
     -0.09072      4.07026      4.13343         0.000427      0.001632     -0.000145
     -2.07347      0.42288     11.01485         0.001483      0.000860     -0.000842
     -2.06762     11.52682      4.10181         0.001004      0.003156      0.000215
     -3.87207      7.92573     11.02151         0.001928     -0.000214     -0.000843
      7.22211      4.05841      4.14835         0.001208     -0.000887      0.000218
      5.23914      0.41333     11.02386        -0.002912      0.000276     -0.000115
      5.47973     11.56256      4.12166        -0.000922     -0.000800      0.000421
      3.44819      7.93636     11.01185         0.002217     -0.000433     -0.001557
     -1.82173     -1.98500      5.84086        -0.000052     -0.001419     -0.004918
     -3.79797     -5.61634     12.71011         0.002137      0.000377     -0.001741
     -3.62191      5.54544      5.83371         0.000599     -0.001280      0.000299
     -5.60477      1.89515     12.71914         0.001416      0.000306     -0.000699
      5.60361     -2.03422      5.86117        -0.000691      0.003989     -0.002384
      3.53434     -5.64012     12.72767         0.002539     -0.002597     -0.004529
      3.69849      5.55178      5.84960         0.000065      0.001905      0.000258
      1.71893      1.90686     12.73554        -0.001506      0.000115      0.001418
      5.36003      5.84928      1.03656        -0.001333     -0.000309      0.000807
      3.38113      2.18074      7.91343        -0.000655      0.000976     -0.002899
      3.54799     13.34295      1.06304        -0.001382      0.000336      0.000625
      1.57312      9.71647      7.88513         0.000036      0.000327     -0.001344
     12.68686      5.82861      1.03270         0.001049     -0.000485      0.000054
     10.70611      2.19829      7.90682         0.000843      0.000860     -0.001196
     10.86889     13.35888      1.02897        -0.000165      0.000735     -0.001324
      8.89125      9.69132      7.93354        -0.000938     -0.002762      0.003250
      3.92971      1.38919      2.25500         0.004234      0.000784     -0.003901
      1.82968     -2.25526      9.27308        -0.003793      0.002200      0.000519
      2.09111      8.88534      2.31277         0.000170     -0.001539     -0.002153
      0.10325      5.27196      9.20167        -0.001107      0.000325     -0.001589
     11.21910      1.35973      2.31734         0.002729     -0.002527     -0.000045
      9.27001     -2.29031      9.20694         0.003040     -0.003911     -0.002615
      9.42442      8.88225      2.31600        -0.000082     -0.001331      0.000026
      7.44880      5.22028      9.18695         0.002650     -0.001061      0.001918
     -0.35206      2.50373      4.56299        -0.000618      0.000294      0.001241
     -2.33908     -1.14465     11.43794         0.000117      0.001797      0.000115
     -2.23407     10.00128      4.56094         0.000005      0.001991     -0.000941
     -4.14344      6.36118     11.44479        -0.000453      0.002325      0.000108
      6.95879      2.49187      4.58339        -0.000606      0.000177      0.000429
      4.97592     -1.15210     11.45659        -0.003771      0.001320      0.001832
      5.18607     10.00567      4.56621        -0.000138     -0.002035     -0.001017
      3.18124      6.37005     11.43714        -0.002105      0.001263      0.001333
      5.05020      2.37997      0.08992         0.003917      0.000435     -0.002717
      2.98208     -1.40691      7.07266        -0.005913      0.000345     -0.001502
      3.22415      9.87434      0.11095        -0.001436      0.001985     -0.003335
      1.23896      6.22394      6.98834        -0.000065      0.003920     -0.000519
     12.36838      2.32157      0.12153         0.003941      0.000451     -0.003892
     10.40353     -1.33130      6.99625         0.001982      0.000012      0.002731
     10.57450      9.84801      0.12444         0.000315     -0.001171     -0.000490
      8.57159      6.21132      6.98723         0.000965     -0.003122     -0.001239
     -1.48598      1.54562      6.77216        -0.001230     -0.000938      0.000948
     -3.47367     -2.12276     13.63859        -0.001338     -0.001181      0.000356
     -3.31184      9.03697      6.77673        -0.003231      0.001635      0.000011
     -5.27936      5.38456     13.63241        -0.000737      0.003263      0.000581
      5.81357      1.47409      6.76431        -0.000915     -0.001537      0.000102
      3.84197     -2.13437     13.65457        -0.001129     -0.001689      0.003134
      4.02972      9.05903      6.76064         0.000126     -0.000666      0.002308
      2.02938      5.40581     13.63371        -0.001489     -0.000164      0.000197
      4.83622     -1.09495      2.13384         0.001040     -0.002855      0.003259
      2.88560     -4.65851      8.95810        -0.001070      0.004724     -0.000370
      3.06012      6.45643      2.11070        -0.001793     -0.004869      0.000820
      1.08616      2.84274      8.97805         0.000693      0.003676     -0.002441
     12.18481     -1.07761      2.12394         0.001504     -0.005331     -0.001320
     10.19735     -4.73958      9.01621        -0.000951     -0.006696      0.002717
     10.39947      6.44674      2.11921        -0.000882      0.000037      0.001470
      8.41609      2.78368      9.01890         0.003145     -0.002947      0.004109
     -1.32130      4.94099      4.75213        -0.001223      0.002078     -0.000604
     -3.30797      1.28366     11.64023         0.001244      0.001463     -0.002795
      0.50464     -2.55298      4.83275         0.003016      0.001510      0.002176
     -5.10147      8.80738     11.63005         0.001788      0.000884     -0.006072
      5.98844      4.92519      4.77072         0.000070     -0.001271      0.001329
      4.01005      1.28872     11.63980        -0.002571      0.001763     -0.000442
      4.27846     12.46133      4.75735         0.000930     -0.001271     -0.001006
      2.22434      8.81110     11.63498         0.002317      0.004549      0.000659
      3.65784     -0.15416      4.27747        -0.001416      0.000724     -0.000564
      1.75017     -3.92393     11.22127         0.003158      0.001248     -0.000057
      1.91727      7.27481      4.33519         0.000633      0.001088      0.001272
     -0.05598      3.63282     11.21559         0.003024      0.002089     -0.000790
     11.03459     -0.26040      4.34211        -0.001172     -0.000007     -0.000205
      9.04323     -3.89767     11.22731        -0.000688     -0.001841      0.000647
      9.24542      7.26761      4.33834        -0.000674     -0.002258     -0.000443
      7.24986      3.62050     11.22199        -0.004508     -0.000497      0.001533
     -0.17105      4.10925      2.53525         0.000814     -0.000455     -0.000292
     -2.15438      0.47748      9.41695         0.003742     -0.000765     -0.000298
     -1.95909     11.69560      2.54250        -0.000480      0.003577      0.001904
     -3.95121      7.96664      9.42321         0.003444     -0.001317     -0.000589
      7.13404      4.10638      2.55007        -0.000387     -0.000269      0.001431
      5.15394      0.44971      9.42345        -0.001248      0.000134      0.001194
      5.37499     11.61310      2.52708         0.000121      0.001020      0.000145
      3.35823      7.99108      9.41309        -0.000404     -0.003068     -0.001592
      3.66903      3.90419      1.75378         0.001507     -0.003201     -0.001180
      1.66823      0.26826      8.65513        -0.001688      0.000167     -0.001703
      1.84283     11.39891      1.77288        -0.000232     -0.002714     -0.000098
     -0.15270      7.79475      8.58840        -0.003292     -0.002989     -0.000906
     11.00214      3.87977      1.76372         0.001593     -0.003832      0.000143
      9.05359      0.23397      8.65462         0.003733     -0.000036     -0.002045
      9.21055     11.40309      1.76179         0.001752     -0.000826      0.001195
      7.20369      7.73818      8.65336        -0.000530     -0.004087      0.000079
     -0.12573     -0.01400      5.14184        -0.001196      0.000620     -0.002604
     -2.11403     -3.66260     11.97530         0.002639      0.000387     -0.001192
     -1.92265      7.49657      5.12914        -0.002878      0.002213      0.000007
     -3.90557      3.84063     11.99557        -0.003468      0.002219      0.000317
      7.21278     -0.03093      5.12265         0.001643      0.000245      0.002514
      5.20486     -3.67244     11.99634         0.000783      0.001564     -0.000503
      5.39596      7.49110      5.12975         0.004078     -0.000713      0.001365
      3.40419      3.85000     11.99476        -0.002055      0.001216      0.001760
      1.31447      4.53835      4.72678         0.000628      0.001626      0.002591
     -0.67024      0.89162     11.61164        -0.000545      0.000769      0.000390
     -0.49641     11.95588      4.61670         0.002588     -0.001376      0.001589
     -2.46514      8.37981     11.62087         0.000181     -0.000720      0.000978
      8.62936      4.52563      4.73496         0.000867     -0.001902     -0.000792
      6.64755      0.88034     11.60979        -0.001401     -0.000232     -0.000946
      6.88882     12.01425      4.71510        -0.000559     -0.000183      0.000421
      4.85839      8.39633     11.60009         0.002428     -0.003009     -0.001842
      2.21381     -0.62440      2.10054        -0.000664      0.003727     -0.003431
      0.24038     -4.33015      9.03346         0.000438      0.001360      0.000030
      0.42054      6.84890      2.14862        -0.001226     -0.001463      0.001224
     -1.55328      3.22378      9.02920         0.000799     -0.001383      0.002253
      9.54745     -0.67344      2.15320         0.000542     -0.000196      0.001816
      7.56693     -4.30267      9.02404        -0.001245     -0.003268      0.003563
      7.75746      6.84509      2.15136        -0.000777      0.000130     -0.001209
      5.78068      3.18883      9.01804         0.001299      0.000035     -0.001717
      1.17443      1.77154      6.56930        -0.000870      0.000135     -0.000513
     -0.81812     -1.88276     13.44264        -0.000132     -0.000062     -0.001204
     -0.65833      9.36312      6.53634        -0.002123      0.003064     -0.000002
     -2.62643      5.62962     13.45916        -0.002966     -0.000882      0.002988
      8.47717      1.75528      6.59530        -0.001737      0.002795      0.002145
      6.50074     -1.89538     13.45653        -0.001304     -0.001271     -0.000493
      6.69071      9.27200      6.58896         0.000450      0.002034      0.001363
      4.68795      5.63003     13.45280        -0.002909     -0.000026      0.002132
      2.38472      2.12602      0.28329         0.003042      0.001608     -0.003142
      0.34035     -1.52895      7.23806        -0.006149      0.002904      0.000706
      0.56604      9.61541      0.30893        -0.001893     -0.000307     -0.001420
     -1.41536      5.96219      7.18330        -0.001020      0.000254     -0.002246
      9.70789      2.10402      0.30549         0.001632     -0.000416     -0.002023
      7.76626     -1.54520      7.20142         0.002847     -0.005413      0.001536
      7.90971      9.62656      0.30284        -0.000456     -0.000207     -0.001299
      5.91411      5.96160      7.19253         0.000879     -0.002543      0.001081
      3.91476     -1.43756      5.52244        -0.001691      0.002169     -0.001778
 -----------------------------------------------------------------------------------
    total drift:                                0.050284     -0.033398     -0.045590


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78323288 eV

  energy  without entropy=    -2095.78323288  energy(sigma->0) =    -2095.78323288

 d Force = 0.4413122E-04[ 0.921E-05, 0.790E-04]  d Energy = 0.4470843E-04-0.577E-06
 d Force =-0.4091092E-01[-0.410E-01,-0.408E-01]  d Ewald  =-0.4091161E-01 0.693E-06


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


    POTLOK:  cpu time      2.8674: real time      2.8791


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.121E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8605
 eigenvalue spectrum of G is  5.0997  0.2410  0.2410


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


    WAVPRE:  cpu time      0.0202: real time      0.0758
    FEWALD:  cpu time      0.0113: real time      0.0113

 real space projection operators:
  total allocation   :      20742.62 KBytes
  max/ min on nodes  :       1240.27        469.34

    ORTHCH:  cpu time      0.5748: real time      0.5775
    POTLOK:  cpu time      2.8656: real time      2.8776
    EDDIAG:  cpu time    266.9332: real time    268.1606
    CHARGE:  cpu time      0.1664: real time      0.1673
 writing wavefunctions
     LOOP+:  cpu time   4992.0398: real time   5024.2688


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




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


    POTLOK:  cpu time      4.5215: real time      4.5440
    SETDIJ:  cpu time      2.8767: real time      2.8891
    TRIAL :  cpu time    269.5218: real time    270.7490
    CORREC:  cpu time    269.5417: real time    270.7785
    CHARGE:  cpu time      0.1631: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time    546.6375: real time    549.1373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1429649E-02  (-0.1201770E-02)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0064023 magnetization       3.3696828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.12849455
  -Hartree energ DENC   =    -27090.77697384
  -exchange      EXHF   =      4801.88798935
  -V(xc)+E(xc)   XCENC  =      1967.18218133
  PAW double counting   =    318941.40773388  -318063.87946969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.25248848
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78180290 eV

  energy without entropy =    -2095.78180290  energy(sigma->0) =    -2095.78180290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1842: real time      0.1852
    SETDIJ:  cpu time      2.6850: real time      2.6952
    TRIAL :  cpu time    270.2282: real time    271.4335
    CORREC:  cpu time    271.2339: real time    272.4447
    CHARGE:  cpu time      0.1625: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time    544.4953: real time    546.9338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201690E-02  (-0.2239885E-03)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063807 magnetization       3.3696569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.12849455
  -Hartree energ DENC   =    -27090.81219895
  -exchange      EXHF   =      4801.88659563
  -V(xc)+E(xc)   XCENC  =      1967.18180805
  PAW double counting   =    318939.58838753  -318062.06105872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21576268
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78300459 eV

  energy without entropy =    -2095.78300459  energy(sigma->0) =    -2095.78300459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2545: real time      0.2557
    SETDIJ:  cpu time      2.6846: real time      2.6947
    TRIAL :  cpu time    270.8491: real time    272.0590
    CORREC:  cpu time    271.8179: real time    273.0221
    CHARGE:  cpu time      0.1642: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time    545.7830: real time    548.2190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239912E-03  (-0.4241310E-04)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063906 magnetization       3.3696663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.12849455
  -Hartree energ DENC   =    -27090.82045559
  -exchange      EXHF   =      4801.88826828
  -V(xc)+E(xc)   XCENC  =      1967.18244328
  PAW double counting   =    318941.62712597  -318064.09852571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21130936
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78322858 eV

  energy without entropy =    -2095.78322858  energy(sigma->0) =    -2095.78322858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1839: real time      0.1848
    SETDIJ:  cpu time      2.6876: real time      2.6982
    TRIAL :  cpu time    271.8348: real time    273.0670
    CORREC:  cpu time    298.3253: real time    312.1839
    CHARGE:  cpu time      0.1627: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time    573.1956: real time    588.3055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4240439E-04  (-0.9709289E-05)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063924 magnetization       3.3696727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.12849455
  -Hartree energ DENC   =    -27090.80238879
  -exchange      EXHF   =      4801.88745852
  -V(xc)+E(xc)   XCENC  =      1967.18201045
  PAW double counting   =    318941.99553172  -318064.46722954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22787789
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78327099 eV

  energy without entropy =    -2095.78327099  energy(sigma->0) =    -2095.78327099
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1849: real time      0.1859
    SETDIJ:  cpu time      2.6835: real time      2.6941
    TRIAL :  cpu time    271.2816: real time    272.5732
    CORREC:  cpu time    320.9295: real time    324.7855
    CHARGE:  cpu time      1.0848: real time      1.2681
    --------------------------------------------
      LOOP:  cpu time    596.1657: real time    601.5191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9711259E-05  (-0.2852467E-05)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063873 magnetization       3.3696743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.12849455
  -Hartree energ DENC   =    -27090.80772660
  -exchange      EXHF   =      4801.88797266
  -V(xc)+E(xc)   XCENC  =      1967.18222348
  PAW double counting   =    318941.65596260  -318064.12763993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22329746
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78328070 eV

  energy without entropy =    -2095.78328070  energy(sigma->0) =    -2095.78328070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1745: real time      0.1753
    SETDIJ:  cpu time      2.6833: real time      2.6946
    TRIAL :  cpu time    272.5447: real time    273.9973
    CORREC:  cpu time    330.4345: real time    332.3966
    CHARGE:  cpu time      1.3249: real time      1.3321
    --------------------------------------------
      LOOP:  cpu time    607.2123: real time    610.6479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2854752E-05  (-0.9001715E-06)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063848 magnetization       3.3696747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.12849455
  -Hartree energ DENC   =    -27090.81050055
  -exchange      EXHF   =      4801.88815734
  -V(xc)+E(xc)   XCENC  =      1967.18229468
  PAW double counting   =    318941.34595613  -318063.81756769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22084801
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78328355 eV

  energy without entropy =    -2095.78328355  energy(sigma->0) =    -2095.78328355
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2000: real time      0.2010
    SETDIJ:  cpu time      2.6840: real time      2.6950
    TRIAL :  cpu time    270.3413: real time    271.6238
    CORREC:  cpu time    272.2129: real time    273.4838
    EDDIAG:  cpu time    268.3931: real time    269.6597
    CHARGE:  cpu time      0.1668: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time    814.0355: real time    817.8800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9003488E-06  (-0.3620219E-06)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063846 magnetization       3.3696752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.12849455
  -Hartree energ DENC   =    -27090.80929901
  -exchange      EXHF   =      4801.88806244
  -V(xc)+E(xc)   XCENC  =      1967.18224025
  PAW double counting   =    318941.27111752  -318063.74274885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22187864
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78328445 eV

  energy without entropy =    -2095.78328445  energy(sigma->0) =    -2095.78328445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9743


 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  -5.2359       2  -5.0745       3  -5.3689       4  -5.0954       5  -5.1287
       6  -5.1136       7  -5.2154       8  -5.1514       9  -5.1612      10  -5.1611
      11  -5.3189      12  -5.0882      13  -5.1509      14  -5.2552      15  -5.1181
      16  -5.1271      17 -70.6332      18 -70.7505      19 -70.6924      20 -70.7614
      21 -70.7034      22 -70.7082      23 -70.6921      24 -70.7345      25 -70.6864
      26 -71.1365      27 -70.7630      28 -70.6969      29 -70.7277      30 -70.7505
      31 -70.8134      32 -81.9533      33 -82.0399      34 -82.0797      35 -82.1372
      36 -81.9657      37 -81.9581      38 -82.0194      39 -82.0056      40 -82.3283
      41 -81.9621      42 -82.0275      43 -81.9491      44 -82.1603      45 -81.9397
      46 -81.9810      47 -81.9323      48 -81.9550      49 -82.2504      50 -81.9837
      51 -81.9914      52 -81.9482      53 -81.9778      54 -81.9636      55 -81.9444
      56 -82.0231      57 -81.9406      58 -82.3414      59 -82.0102      60 -82.0340
      61 -81.9268      62 -82.0449      63 -81.9384      64 -81.9600      65 -81.6645
      66 -81.6557      67 -81.6141      68 -81.6222      69 -81.6473      70 -81.6163
      71 -81.5854      72 -81.6477      73 -81.5608      74 -83.0291      75 -81.6102
      76 -81.6263      77 -81.5925      78 -81.7045      79 -81.5981      80 -63.5806
      81 -63.3891      82 -63.4148      83 -63.3872      84 -64.0406      85 -63.3781
      86 -63.4239      87 -63.3524      88 -63.3844      89 -63.4306      90 -63.4534
      91 -63.5179      92 -63.4168      93 -63.3686      94 -63.5691      95 -63.4473
      96 -64.4113      97 -64.3753      98 -64.2679      99 -64.2224     100 -64.2223
     101 -64.2613     102 -64.2321     103 -64.2024     104 -64.2695     105 -64.1858
     106 -65.1534     107 -64.2370     108 -64.2551     109 -64.2033     110 -64.3403
     111 -64.2015     112 -63.3014     113 -64.1015     114 -63.3040     115 -63.3226
     116 -63.3040     117 -63.3538     118 -63.3068     119 -63.2949     120 -63.3255
     121 -63.2988     122 -63.5174     123 -63.4689     124 -63.3855     125 -63.2650
     126 -63.4185     127 -63.2926     128 -64.3794     129 -64.2227     130 -64.1299
     131 -64.1394     132 -64.1331     133 -64.1509     134 -64.1205     135 -64.0844
     136 -64.1524     137 -64.0713     138 -65.0622     139 -64.1099     140 -64.1302
     141 -64.0761     142 -64.2823     143 -64.0872     144 -63.9468     145 -63.0749
     146 -63.1546     147 -63.0537     148 -63.1106     149 -63.0757     150 -63.0945
     151 -63.0486     152 -63.1111     153 -63.0320     154 -64.3827     155 -63.0884
     156 -63.0768     157 -63.0772     158 -63.1503     159 -63.0922     160 -64.1355
     161 -64.3157     162 -64.2001     163 -64.1918     164 -64.1025     165 -64.1307
     166 -64.1523     167 -64.1291     168 -64.3211     169 -64.1021     170 -64.3213
     171 -64.1295     172 -64.2658     173 -64.1003     174 -64.1583     175 -64.0758
     176 -63.1146     177 -63.0196     178 -67.0959     179 -63.0744     180 -63.0731
     181 -63.0427     182 -63.1698     183 -63.0578     184 -63.4394     185 -63.1374
     186 -63.1221     187 -63.0437     188 -63.0746     189 -63.1384     190 -63.0572
     191 -63.0716     192 -64.2594     193 -64.1859     194 -64.4792     195 -64.2702
     196 -64.2270     197 -64.1686     198 -64.2909     199 -64.2061     200 -64.2125
     201 -64.5149     202 -64.2097     203 -64.2122     204 -64.1865     205 -64.3131
     206 -64.1829     207 -64.1907     208 -42.9771



 E-fermi :  -1.4509     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4509097816

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1258      1.00000
      2     -23.7593      1.00000
      3     -23.7164      1.00000
      4     -23.6950      1.00000
      5     -23.6193      1.00000
      6     -23.6069      1.00000
      7     -23.5615      1.00000
      8     -23.5333      1.00000
      9     -23.4788      1.00000
     10     -23.3403      1.00000
     11     -23.3265      1.00000
     12     -23.2820      1.00000
     13     -23.2349      1.00000
     14     -23.2100      1.00000
     15     -23.2050      1.00000
     16     -23.1919      1.00000
     17     -23.1581      1.00000
     18     -23.0892      1.00000
     19     -23.0318      1.00000
     20     -22.9906      1.00000
     21     -22.9781      1.00000
     22     -22.9578      1.00000
     23     -22.9402      1.00000
     24     -22.9301      1.00000
     25     -22.9146      1.00000
     26     -22.9063      1.00000
     27     -22.8779      1.00000
     28     -22.8596      1.00000
     29     -22.7832      1.00000
     30     -22.6040      1.00000
     31     -22.5793      1.00000
     32     -22.5449      1.00000
     33     -22.4763      1.00000
     34     -22.4664      1.00000
     35     -22.3844      1.00000
     36     -22.3599      1.00000
     37     -22.3248      1.00000
     38     -22.2982      1.00000
     39     -22.2844      1.00000
     40     -22.2720      1.00000
     41     -22.2659      1.00000
     42     -22.2601      1.00000
     43     -22.2345      1.00000
     44     -22.2220      1.00000
     45     -22.1895      1.00000
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    636       9.8340      0.00000
    637       9.8371      0.00000
    638       9.8597      0.00000
    639       9.8633      0.00000
    640       9.8791      0.00000
    641       9.9076      0.00000
    642       9.9324      0.00000
    643       9.9750      0.00000
    644       9.9906      0.00000
    645      10.0001      0.00000
    646      10.0297      0.00000
    647      10.0554      0.00000
    648      10.0811      0.00000
    649      10.1209      0.00000
    650      10.1430      0.00000
    651      10.1557      0.00000
    652      10.1908      0.00000
    653      10.2118      0.00000
    654      10.2330      0.00000
    655      10.2420      0.00000
    656      10.2560      0.00000
    657      10.2969      0.00000
    658      10.3135      0.00000
    659      10.3334      0.00000
    660      10.3420      0.00000
    661      10.3551      0.00000
    662      10.3654      0.00000
    663      10.3893      0.00000
    664      10.3961      0.00000
    665      10.4218      0.00000
    666      10.4299      0.00000
    667      10.4847      0.00000
    668      10.5059      0.00000
    669      10.5204      0.00000
    670      10.5359      0.00000
    671      10.5555      0.00000
    672      10.5644      0.00000
    673      10.5844      0.00000
    674      10.5998      0.00000
    675      10.6063      0.00000
    676      10.6299      0.00000
 Fermi energy:        -1.4509097816

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7452      1.00000
      2     -23.8447      1.00000
      3     -23.7374      1.00000
      4     -23.7060      1.00000
      5     -23.6881      1.00000
      6     -23.6184      1.00000
      7     -23.5553      1.00000
      8     -23.5328      1.00000
      9     -23.4863      1.00000
     10     -23.4767      1.00000
     11     -23.3248      1.00000
     12     -23.3094      1.00000
     13     -23.2746      1.00000
     14     -23.2319      1.00000
     15     -23.2079      1.00000
     16     -23.2054      1.00000
     17     -23.1943      1.00000
     18     -23.1576      1.00000
     19     -23.0612      1.00000
     20     -23.0211      1.00000
     21     -22.9836      1.00000
     22     -22.9705      1.00000
     23     -22.9484      1.00000
     24     -22.9394      1.00000
     25     -22.9261      1.00000
     26     -22.9146      1.00000
     27     -22.9061      1.00000
     28     -22.8779      1.00000
     29     -22.8596      1.00000
     30     -22.7075      1.00000
     31     -22.6089      1.00000
     32     -22.5583      1.00000
     33     -22.5376      1.00000
     34     -22.4663      1.00000
     35     -22.4426      1.00000
     36     -22.3752      1.00000
     37     -22.3548      1.00000
     38     -22.3185      1.00000
     39     -22.2958      1.00000
     40     -22.2797      1.00000
     41     -22.2713      1.00000
     42     -22.2582      1.00000
     43     -22.2452      1.00000
     44     -22.2221      1.00000
     45     -22.1993      1.00000
     46     -22.1634      1.00000
     47     -22.1085      1.00000
     48     -21.9545      1.00000
     49     -21.9036      1.00000
     50     -21.8773      1.00000
     51     -21.8550      1.00000
     52     -21.8436      1.00000
     53     -21.8421      1.00000
     54     -21.8005      1.00000
     55     -21.7945      1.00000
     56     -21.7712      1.00000
     57     -21.7639      1.00000
     58     -21.7615      1.00000
     59     -21.7564      1.00000
     60     -21.7496      1.00000
     61     -21.7493      1.00000
     62     -21.7377      1.00000
     63     -21.7340      1.00000
     64     -21.7274      1.00000
     65     -21.7187      1.00000
     66     -21.7131      1.00000
     67     -21.6738      1.00000
     68     -21.5383      1.00000
     69     -21.5045      1.00000
     70     -21.4732      1.00000
     71     -21.4357      1.00000
     72     -21.4109      1.00000
     73     -21.4015      1.00000
     74     -21.3793      1.00000
     75     -21.3588      1.00000
     76     -21.3436      1.00000
     77     -21.3370      1.00000
     78     -21.3169      1.00000
     79     -21.3017      1.00000
     80     -21.2941      1.00000
     81     -21.2760      1.00000
     82     -21.2690      1.00000
     83     -21.2587      1.00000
     84     -21.2370      1.00000
     85     -21.1705      1.00000
     86     -21.1447      1.00000
     87     -21.0896      1.00000
     88     -21.0795      1.00000
     89     -21.0713      1.00000
     90     -21.0676      1.00000
     91     -21.0578      1.00000
     92     -21.0333      1.00000
     93     -21.0026      1.00000
     94     -20.9937      1.00000
     95     -20.9836      1.00000
     96     -20.9808      1.00000
     97     -20.9615      1.00000
     98     -20.9580      1.00000
     99     -20.9563      1.00000
    100     -20.9369      1.00000
    101     -20.9286      1.00000
    102     -20.9196      1.00000
    103     -20.9146      1.00000
    104     -20.9049      1.00000
    105     -20.8989      1.00000
    106     -20.8926      1.00000
    107     -20.8839      1.00000
    108     -20.8708      1.00000
    109     -20.8692      1.00000
    110     -20.8653      1.00000
    111     -20.8588      1.00000
    112     -20.8546      1.00000
    113     -20.8220      1.00000
    114     -20.8138      1.00000
    115     -20.7326      1.00000
    116     -20.7165      1.00000
    117     -20.7103      1.00000
    118     -20.6904      1.00000
    119     -20.6633      1.00000
    120     -20.6555      1.00000
    121     -20.6323      1.00000
    122     -20.5475      1.00000
    123     -20.5436      1.00000
    124     -20.5291      1.00000
    125     -20.5083      1.00000
    126     -20.4945      1.00000
    127     -20.4777      1.00000
    128     -20.4542      1.00000
    129     -13.6646      1.00000
    130     -13.6133      1.00000
    131     -13.6027      1.00000
    132     -13.5967      1.00000
    133     -13.5698      1.00000
    134     -13.5370      1.00000
    135     -13.5296      1.00000
    136     -13.5197      1.00000
    137     -13.5094      1.00000
    138     -13.5048      1.00000
    139     -13.4835      1.00000
    140     -13.4762      1.00000
    141     -13.4590      1.00000
    142     -13.4493      1.00000
    143     -13.4408      1.00000
    144     -13.4394      1.00000
    145     -13.4363      1.00000
    146     -13.4343      1.00000
    147     -13.4172      1.00000
    148     -13.4157      1.00000
    149     -13.4128      1.00000
    150     -13.4081      1.00000
    151     -13.4051      1.00000
    152     -13.4045      1.00000
    153     -13.4007      1.00000
    154     -13.3995      1.00000
    155     -13.3930      1.00000
    156     -13.3801      1.00000
    157     -13.3769      1.00000
    158     -13.3760      1.00000
    159     -13.3751      1.00000
    160     -13.3745      1.00000
    161     -13.3672      1.00000
    162     -13.3650      1.00000
    163     -13.3646      1.00000
    164     -13.3540      1.00000
    165     -13.3539      1.00000
    166     -13.3508      1.00000
    167     -13.3502      1.00000
    168     -13.3419      1.00000
    169     -13.3339      1.00000
    170     -13.3331      1.00000
    171     -13.3308      1.00000
    172     -13.3227      1.00000
    173     -13.3162      1.00000
    174     -13.3011      1.00000
    175     -13.2927      1.00000
    176     -13.2820      1.00000
    177     -11.7519      1.00000
    178     -11.4507      1.00000
    179     -11.3759      1.00000
    180     -11.2798      1.00000
    181     -11.0658      1.00000
    182     -11.0295      1.00000
    183     -10.8790      1.00000
    184     -10.8374      1.00000
    185     -10.7475      1.00000
    186     -10.7433      1.00000
    187     -10.6837      1.00000
    188     -10.6444      1.00000
    189     -10.6037      1.00000
    190     -10.5828      1.00000
    191     -10.5410      1.00000
    192     -10.4490      1.00000
    193     -10.2268      1.00000
    194     -10.1441      1.00000
    195     -10.1025      1.00000
    196     -10.0412      1.00000
    197     -10.0096      1.00000
    198      -9.9859      1.00000
    199      -9.9490      1.00000
    200      -9.8710      1.00000
    201      -9.8450      1.00000
    202      -9.7957      1.00000
    203      -9.7574      1.00000
    204      -9.7007      1.00000
    205      -9.3672      1.00000
    206      -9.1554      1.00000
    207      -8.9964      1.00000
    208      -8.9630      1.00000
    209      -8.9004      1.00000
    210      -8.8692      1.00000
    211      -8.8339      1.00000
    212      -8.8229      1.00000
    213      -8.8060      1.00000
    214      -8.7749      1.00000
    215      -8.7624      1.00000
    216      -8.6660      1.00000
    217      -8.5845      1.00000
    218      -8.5622      1.00000
    219      -8.4118      1.00000
    220      -8.3962      1.00000
    221      -8.3252      1.00000
    222      -8.2700      1.00000
    223      -8.2196      1.00000
    224      -8.1724      1.00000
    225      -8.0972      1.00000
    226      -8.0215      1.00000
    227      -7.9881      1.00000
    228      -7.9573      1.00000
    229      -7.9384      1.00000
    230      -7.9180      1.00000
    231      -7.8977      1.00000
    232      -7.8907      1.00000
    233      -7.8746      1.00000
    234      -7.8646      1.00000
    235      -7.8285      1.00000
    236      -7.8183      1.00000
    237      -7.8075      1.00000
    238      -7.7871      1.00000
    239      -7.7625      1.00000
    240      -7.7345      1.00000
    241      -7.7238      1.00000
    242      -7.7048      1.00000
    243      -7.6752      1.00000
    244      -7.6629      1.00000
    245      -7.6530      1.00000
    246      -7.5809      1.00000
    247      -7.5294      1.00000
    248      -7.5201      1.00000
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    250      -7.4833      1.00000
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    252      -7.4458      1.00000
    253      -7.3966      1.00000
    254      -7.3702      1.00000
    255      -7.3472      1.00000
    256      -7.3199      1.00000
    257      -7.2917      1.00000
    258      -7.2403      1.00000
    259      -6.9793      1.00000
    260      -6.8881      1.00000
    261      -6.8667      1.00000
    262      -6.8422      1.00000
    263      -6.7869      1.00000
    264      -6.7642      1.00000
    265      -6.7522      1.00000
    266      -6.7381      1.00000
    267      -6.7088      1.00000
    268      -6.6964      1.00000
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    271      -6.6622      1.00000
    272      -6.6468      1.00000
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    276      -6.5486      1.00000
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    280      -6.4596      1.00000
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    294      -6.1913      1.00000
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    300      -6.0768      1.00000
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    541      -2.1956      1.00000
    542      -2.1803      1.00000
    543      -2.1552      1.00000
    544      -2.1283      1.00000
    545      -2.0870      1.00000
    546      -2.0651      1.00000
    547      -2.0129      1.00000
    548      -2.0007      1.00000
    549      -1.9619      1.00000
    550      -1.9268      1.00000
    551      -1.9067      1.00000
    552      -1.8995      1.00000
    553      -1.8953      1.00000
    554      -1.8748      1.00000
    555      -1.8650      1.00000
    556      -1.8548      1.00000
    557      -1.8263      1.00000
    558      -1.7991      1.00000
    559      -1.7733      1.00000
    560      -1.7536      1.00000
    561       3.5137      0.00000
    562       3.6098      0.00000
    563       3.8585      0.00000
    564       4.2952      0.00000
    565       4.4751      0.00000
    566       5.8212      0.00000
    567       6.9503      0.00000
    568       7.1106      0.00000
    569       7.1453      0.00000
    570       7.1636      0.00000
    571       7.2407      0.00000
    572       7.2681      0.00000
    573       7.3284      0.00000
    574       7.3391      0.00000
    575       7.4567      0.00000
    576       7.5266      0.00000
    577       7.5624      0.00000
    578       7.5897      0.00000
    579       7.9500      0.00000
    580       8.2182      0.00000
    581       8.3265      0.00000
    582       8.3671      0.00000
    583       8.3800      0.00000
    584       8.4400      0.00000
    585       8.4530      0.00000
    586       8.4661      0.00000
    587       8.5308      0.00000
    588       8.5627      0.00000
    589       8.6087      0.00000
    590       8.6506      0.00000
    591       8.6871      0.00000
    592       8.7333      0.00000
    593       8.8430      0.00000
    594       8.8512      0.00000
    595       8.8757      0.00000
    596       8.9594      0.00000
    597       8.9948      0.00000
    598       9.0231      0.00000
    599       9.1106      0.00000
    600       9.1192      0.00000
    601       9.1788      0.00000
    602       9.1876      0.00000
    603       9.2215      0.00000
    604       9.2373      0.00000
    605       9.2640      0.00000
    606       9.2841      0.00000
    607       9.2982      0.00000
    608       9.3048      0.00000
    609       9.3195      0.00000
    610       9.3354      0.00000
    611       9.3665      0.00000
    612       9.3844      0.00000
    613       9.3936      0.00000
    614       9.4102      0.00000
    615       9.4264      0.00000
    616       9.4469      0.00000
    617       9.4812      0.00000
    618       9.4882      0.00000
    619       9.4937      0.00000
    620       9.5287      0.00000
    621       9.5527      0.00000
    622       9.5974      0.00000
    623       9.6089      0.00000
    624       9.6233      0.00000
    625       9.6794      0.00000
    626       9.6835      0.00000
    627       9.6883      0.00000
    628       9.7286      0.00000
    629       9.7400      0.00000
    630       9.7704      0.00000
    631       9.7930      0.00000
    632       9.7947      0.00000
    633       9.8109      0.00000
    634       9.8251      0.00000
    635       9.8306      0.00000
    636       9.8361      0.00000
    637       9.8448      0.00000
    638       9.8588      0.00000
    639       9.8716      0.00000
    640       9.8789      0.00000
    641       9.9148      0.00000
    642       9.9411      0.00000
    643       9.9787      0.00000
    644       9.9882      0.00000
    645      10.0119      0.00000
    646      10.0466      0.00000
    647      10.0666      0.00000
    648      10.0913      0.00000
    649      10.1221      0.00000
    650      10.1454      0.00000
    651      10.1625      0.00000
    652      10.1948      0.00000
    653      10.2150      0.00000
    654      10.2425      0.00000
    655      10.2481      0.00000
    656      10.2582      0.00000
    657      10.3022      0.00000
    658      10.3186      0.00000
    659      10.3370      0.00000
    660      10.3570      0.00000
    661      10.3653      0.00000
    662      10.3753      0.00000
    663      10.3896      0.00000
    664      10.4016      0.00000
    665      10.4309      0.00000
    666      10.4326      0.00000
    667      10.4891      0.00000
    668      10.5159      0.00000
    669      10.5348      0.00000
    670      10.5450      0.00000
    671      10.5634      0.00000
    672      10.5777      0.00000
    673      10.5910      0.00000
    674      10.5971      0.00000
    675      10.6100      0.00000
    676      10.6496      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
-14.268  -0.002  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.002 -14.286  -0.004  -0.001 -13.317  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.317  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.821  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.575   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.821  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.575   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   6.096
   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   0.900
   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   0.467   0.000   0.891
   24        0.424   0.468   0.000   0.892
   25        0.423   0.467   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   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        0.667   1.032   0.000   1.700
   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   1.701
   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   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.666   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   0.000   1.691
   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        0.669   1.035   0.000   1.704
   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   1.689
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   75        0.667   1.026   0.000   1.694
   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   3.703   0.000   5.262
   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.255
   86        1.557   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        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   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        1.559   3.733   0.000   5.291
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   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   3.697   0.000   5.255
  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   3.745   0.000   5.301
  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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.665   0.000   5.230
  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   3.687   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   3.724   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   5.286
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  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        1.598   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  185        1.560   3.695   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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.483   6.278 873.576



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    533.3059: real time    543.4085
    FORNL :  cpu time      0.7922: real time      0.7959
    STRESS:  cpu time      2.4011: real time      2.4122
    FORCOR:  cpu time      0.1941: real time      0.1949
    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  -14533.88916-13342.29382-14538.60722   296.67102  -255.39450   850.57305
  Hartree  8694.07618  9746.01414  8650.71855   183.36174  -186.51392   692.77667
  E(xc)   -3261.18022 -3257.16246 -3260.35147    -0.92287     0.09591     0.38793
  Local  -10005.84299-12231.07389 -9920.97824  -474.35094   442.70633 -1542.97985
  n-local  -530.51477  -580.53791  -543.94089    13.09608    -1.99066    -4.64914
  augment   652.16374   658.26888   651.90217    -4.12707     0.23100    -0.36577
  Kinetic 19624.83618 19640.19040 19609.47225   -11.32079    11.73211     2.70397
  Fock    -3085.22931 -3082.20125 -3084.68512    -0.10191    -1.03813     0.47273
  -------------------------------------------------------------------------------------
  Total     -48.35997   -51.57553   -39.24958     2.30527     9.82814    -1.08041
  in kB     -25.56505   -27.26492   -20.74893     1.21866     5.19555    -0.57115
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.524E+01 -.611E+01 0.237E+02   -.564E+01 0.638E+01 -.233E+02   0.294E+00 -.202E+00 -.331E+00
   0.205E+01 -.987E+01 0.252E+02   -.237E+01 0.956E+01 -.246E+02   0.240E+00 0.224E+00 -.415E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.941E+01 -.307E+02   -.479E+00 0.982E+00 -.439E+00
   0.532E+01 -.798E+01 0.288E+02   -.554E+01 0.763E+01 -.283E+02   0.167E+00 0.255E+00 -.352E+00
   0.366E+01 -.560E+01 0.275E+02   -.395E+01 0.537E+01 -.270E+02   0.219E+00 0.170E+00 -.390E+00
   0.691E+01 -.716E+01 0.238E+02   -.716E+01 0.687E+01 -.234E+02   0.185E+00 0.217E+00 -.345E+00
   -.142E+02 -.132E+02 0.355E+02   0.134E+02 0.127E+02 -.348E+02   0.596E+00 0.395E+00 -.488E+00
   0.253E+01 -.856E+00 0.182E+02   -.292E+01 0.661E+00 -.179E+02   0.286E+00 0.144E+00 -.189E+00
   -.554E+01 0.149E+02 -.288E+02   0.563E+01 -.143E+02 0.282E+02   -.585E-01 -.481E+00 0.464E+00
   -.675E+01 0.431E+01 -.203E+02   0.695E+01 -.405E+01 0.200E+02   -.140E+00 -.190E+00 0.200E+00
   -.566E+00 -.148E+02 -.381E+02   0.100E+01 0.142E+02 0.370E+02   -.319E+00 0.481E+00 0.789E+00
   -.429E+01 0.534E+01 -.255E+02   0.462E+01 -.508E+01 0.251E+02   -.239E+00 -.190E+00 0.338E+00
   -.319E+01 0.905E+01 -.263E+02   0.362E+01 -.862E+01 0.258E+02   -.320E+00 -.318E+00 0.441E+00
   -.559E+01 0.196E+01 -.324E+02   0.608E+01 -.197E+01 0.323E+02   -.363E+00 0.825E-02 0.163E-01
   -.352E+01 0.554E+01 -.276E+02   0.388E+01 -.531E+01 0.269E+02   -.266E+00 -.166E+00 0.496E+00
   -.462E+01 0.421E+01 -.278E+02   0.489E+01 -.393E+01 0.273E+02   -.201E+00 -.208E+00 0.324E+00
   -.138E+02 -.164E+01 -.462E+01   0.130E+02 0.143E+01 0.392E+01   0.920E+00 0.235E+00 0.726E+00
   -.107E+02 -.703E+01 -.693E+01   0.997E+01 0.633E+01 0.621E+01   0.791E+00 0.767E+00 0.758E+00
   -.119E+02 -.790E+01 -.527E+01   0.112E+02 0.715E+01 0.443E+01   0.749E+00 0.817E+00 0.878E+00
   -.119E+02 -.882E+01 -.407E+01   0.114E+02 0.821E+01 0.338E+01   0.551E+00 0.659E+00 0.715E+00
   -.116E+02 -.584E+01 -.724E+01   0.108E+02 0.523E+01 0.638E+01   0.795E+00 0.662E+00 0.892E+00
   -.127E+02 -.531E+01 -.543E+01   0.120E+02 0.469E+01 0.469E+01   0.828E+00 0.672E+00 0.774E+00
   -.113E+02 -.831E+01 -.610E+01   0.105E+02 0.767E+01 0.528E+01   0.784E+00 0.695E+00 0.846E+00
   0.121E+02 0.778E+01 0.589E+01   -.113E+02 -.717E+01 -.514E+01   -.792E+00 -.665E+00 -.775E+00
   0.129E+02 0.495E+01 0.527E+01   -.121E+02 -.438E+01 -.448E+01   -.784E+00 -.621E+00 -.819E+00
   0.162E+02 0.917E+01 0.648E+01   -.158E+02 -.736E+01 -.716E+01   -.528E+00 -.192E+01 0.729E+00
   0.119E+02 0.816E+01 0.605E+01   -.112E+02 -.758E+01 -.501E+01   -.744E+00 -.627E+00 -.109E+01
   0.111E+02 0.693E+01 0.412E+01   -.102E+02 -.620E+01 -.348E+01   -.885E+00 -.787E+00 -.667E+00
   0.101E+02 0.186E+01 0.209E+01   -.939E+01 -.125E+01 -.120E+01   -.734E+00 -.669E+00 -.916E+00
   0.123E+02 0.697E+01 0.737E+01   -.114E+02 -.620E+01 -.668E+01   -.974E+00 -.839E+00 -.714E+00
   0.130E+02 0.976E+01 0.241E+01   -.121E+02 -.928E+01 -.150E+01   -.968E+00 -.537E+00 -.952E+00
   -.188E+02 -.146E+02 -.173E+02   0.209E+02 0.148E+02 0.169E+02   -.210E+01 -.149E+00 0.405E+00
   -.168E+02 -.170E+02 -.216E+02   0.191E+02 0.177E+02 0.209E+02   -.224E+01 -.702E+00 0.720E+00
   -.220E+02 -.131E+02 -.127E+02   0.244E+02 0.129E+02 0.119E+02   -.242E+01 0.149E+00 0.820E+00
   -.179E+02 -.596E+01 -.187E+02   0.204E+02 0.605E+01 0.187E+02   -.237E+01 -.959E-01 0.330E-01
   -.175E+02 -.107E+02 -.186E+02   0.195E+02 0.109E+02 0.180E+02   -.198E+01 -.199E+00 0.634E+00
   -.193E+02 -.139E+02 -.169E+02   0.215E+02 0.144E+02 0.166E+02   -.217E+01 -.445E+00 0.350E+00
   -.195E+02 -.113E+02 -.165E+02   0.212E+02 0.115E+02 0.160E+02   -.165E+01 -.264E+00 0.541E+00
   -.186E+02 -.975E+01 -.200E+02   0.208E+02 0.998E+01 0.197E+02   -.215E+01 -.231E+00 0.377E+00
   0.256E+02 0.132E+02 0.211E+02   -.294E+02 -.123E+02 -.198E+02   0.369E+01 -.876E+00 -.137E+01
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   0.108E+03 -.426E+02 0.502E+01   -.128E+03 0.490E+02 -.855E+01   0.162E+02 -.520E+01 0.285E+01
   0.105E+03 -.433E+02 0.947E+01   -.126E+03 0.498E+02 -.129E+02   0.163E+02 -.529E+01 0.277E+01
   0.104E+03 -.382E+02 0.350E+01   -.123E+03 0.449E+02 -.732E+01   0.159E+02 -.549E+01 0.308E+01
   0.105E+03 -.413E+02 0.653E+01   -.125E+03 0.478E+02 -.101E+02   0.162E+02 -.522E+01 0.288E+01
   0.106E+03 -.442E+02 0.572E+01   -.125E+03 0.509E+02 -.957E+01   0.159E+02 -.547E+01 0.310E+01
   -.702E+02 -.545E+02 0.747E+02   0.845E+02 0.606E+02 -.885E+02   -.116E+02 -.495E+01 0.112E+02
   -.723E+02 -.493E+02 0.741E+02   0.860E+02 0.557E+02 -.877E+02   -.111E+02 -.520E+01 0.110E+02
   -.743E+02 -.453E+02 0.784E+02   0.886E+02 0.543E+02 -.917E+02   -.116E+02 -.726E+01 0.108E+02
   -.750E+02 -.489E+02 0.781E+02   0.887E+02 0.558E+02 -.915E+02   -.111E+02 -.563E+01 0.109E+02
   -.753E+02 -.531E+02 0.723E+02   0.888E+02 0.597E+02 -.851E+02   -.110E+02 -.539E+01 0.104E+02
   -.735E+02 -.483E+02 0.733E+02   0.873E+02 0.549E+02 -.870E+02   -.111E+02 -.534E+01 0.110E+02
   -.716E+02 -.447E+02 0.699E+02   0.855E+02 0.514E+02 -.828E+02   -.113E+02 -.541E+01 0.104E+02
   -.751E+02 -.471E+02 0.740E+02   0.887E+02 0.536E+02 -.877E+02   -.110E+02 -.533E+01 0.111E+02
   0.759E+02 0.490E+02 -.734E+02   -.900E+02 -.557E+02 0.870E+02   0.114E+02 0.541E+01 -.110E+02
   0.899E+02 0.474E+02 -.784E+02   -.104E+03 -.542E+02 0.919E+02   0.115E+02 0.556E+01 -.110E+02
   0.758E+02 0.473E+02 -.749E+02   -.899E+02 -.540E+02 0.883E+02   0.114E+02 0.543E+01 -.109E+02
   0.738E+02 0.498E+02 -.756E+02   -.876E+02 -.570E+02 0.894E+02   0.111E+02 0.585E+01 -.112E+02
   0.715E+02 0.480E+02 -.743E+02   -.853E+02 -.544E+02 0.876E+02   0.112E+02 0.521E+01 -.108E+02
   0.664E+02 0.439E+02 -.813E+02   -.807E+02 -.503E+02 0.959E+02   0.116E+02 0.520E+01 -.118E+02
   0.701E+02 0.461E+02 -.733E+02   -.840E+02 -.526E+02 0.864E+02   0.112E+02 0.523E+01 -.106E+02
   0.737E+02 0.497E+02 -.770E+02   -.875E+02 -.564E+02 0.907E+02   0.112E+02 0.539E+01 -.111E+02
   -.199E+02 -.987E+01 -.626E+01   0.212E+02 0.123E+02 0.740E+01   -.127E+01 -.238E+01 -.110E+01
 -----------------------------------------------------------------------------------------------
   0.465E+00 -.824E+00 0.551E+01   0.181E-12 -.767E-12 0.124E-13   0.270E+00 0.101E+00 -.481E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60981      2.75411      4.92991        -0.000148      0.002966     -0.002035
      1.61507     -1.00527     11.89650         0.000712      0.000795      0.001022
      2.01659     10.03802      4.98192         0.002573      0.000372     -0.000662
     -0.17235      6.50495     11.86853        -0.000821     -0.000039      0.001392
     10.92020      2.64655      4.97602         0.000144     -0.001632      0.001805
      8.94946     -1.00298     11.84965        -0.000495     -0.000262     -0.001192
      9.00481     10.07384      5.01905        -0.001083     -0.001404      0.001075
      7.11748      6.52880     11.79888        -0.000672     -0.000805      0.000108
     -0.10094      1.27869      1.86900         0.001304      0.001500      0.000271
     -2.08432     -2.46161      8.83727         0.000922      0.000628      0.002268
     -1.86262      8.61398      1.82820        -0.000783     -0.000129     -0.000753
     -3.85199      5.08304      8.78736         0.001402      0.001018      0.000884
      7.30417      1.25258      1.88935         0.000943      0.000161     -0.000347
      5.32961     -2.47727      8.89089        -0.000942     -0.000797      0.000043
      5.47612      8.72816      1.87608         0.000325     -0.000995      0.000686
      3.47604      5.08397      8.79561        -0.000604      0.000092      0.000438
      1.87246     -5.24830     12.33899         0.000251      0.002770     -0.004868
      2.03285      5.94628      5.46511         0.000850      0.002333      0.001961
      0.05407      2.30069     12.34115        -0.000419      0.000310     -0.001843
     11.16642     -1.59408      5.45668        -0.002788     -0.000115      0.002676
      9.17960     -5.23410     12.34157         0.000943     -0.002015     -0.001872
      9.35932      5.93340      5.45996         0.000382     -0.001011      0.000436
      7.37723      2.28625     12.34006        -0.000351     -0.000846     -0.000344
     -0.29427      5.43646      1.40911         0.000198     -0.001012     -0.000062
     -2.27798      1.81361      8.30085         0.001999      0.000411     -0.000066
     -2.11347     13.01732      1.36273        -0.002138      0.001384     -0.000613
     -4.09490      9.30006      8.31359         0.001489     -0.000057      0.001254
      7.02279      5.43903      1.42474        -0.001121     -0.000180      0.000853
      5.04492      1.78342      8.30169        -0.001220     -0.000306      0.001464
      5.22446     12.95661      1.41588        -0.002436     -0.001614     -0.000195
      3.23973      9.32222      8.29450         0.000229     -0.002505     -0.000347
      3.83251      5.41030      1.16456        -0.002361     -0.000573     -0.000198
      1.84795      1.77286      8.05185         0.000675      0.001946     -0.000447
      2.02324     12.90152      1.17893        -0.001661     -0.000745      0.002275
      0.03788      9.30408      8.02245         0.003398     -0.001338      0.005098
     11.15885      5.38615      1.17373         0.001626     -0.001098     -0.000524
      9.18565      1.74417      8.06406         0.001408     -0.000547      0.001344
      9.34122     12.91163      1.16869         0.003798     -0.004907     -0.003528
      7.36622      9.24664      8.07436        -0.001561     -0.003652      0.001618
     -0.32077     -1.49560      5.75689        -0.000507      0.002543      0.000503
     -2.27337     -5.17066     12.56382         0.004477     -0.003786     -0.007709
     -2.09500      5.97835      5.70551        -0.000007      0.003298     -0.001469
     -4.07733      2.33377     12.58184        -0.001175      0.001152     -0.000431
      7.12682     -1.53738      5.71517         0.000102      0.000275      0.002970
      5.05524     -5.18164     12.58465         0.000835     -0.000170     -0.002815
      5.22895      5.98334      5.71580        -0.001202      0.005137      0.005543
      3.24599      2.34346     12.58563        -0.000809      0.000956     -0.000365
      3.78585      2.45181      1.03595         0.005375     -0.000253     -0.005134
      1.71823     -1.22474      8.03806        -0.003515      0.001476      0.001261
      1.96610      9.92954      1.07394        -0.003180      0.000154     -0.000746
     -0.02104      6.30075      7.94944         0.003665     -0.006045     -0.009870
     11.10501      2.40677      1.07916         0.007859     -0.015471     -0.015213
      9.16133     -1.23778      7.97607         0.001603     -0.005977      0.001303
      9.30644      9.92717      1.07613        -0.001873      0.000134      0.000064
      7.31712      6.27021      7.95596        -0.002065     -0.002797      0.004426
     -0.23090      1.47301      5.80918        -0.003220     -0.002384      0.002032
     -2.21769     -2.19328     12.67187        -0.004331     -0.000258      0.002475
     -2.05952      8.95236      5.82028        -0.012541      0.006781      0.005080
     -4.01523      5.31226     12.67319        -0.004339      0.003985     -0.003382
      7.08785      1.44176      5.81592         0.004969      0.006118     -0.004753
      5.09904     -2.20246     12.69069        -0.005321      0.004454      0.004444
      5.29924      8.96291      5.81094        -0.009493     -0.003547      0.008916
      3.29207      5.32350     12.67519        -0.003880      0.004587     -0.002774
      3.62588     -0.15257      2.66321        -0.002475     -0.001395     -0.005769
      1.63634     -3.85017      9.63385        -0.001021      0.002917     -0.001088
      1.82858      7.31711      2.73498        -0.002667     -0.000766      0.000339
     -0.14878      3.69726      9.61890         0.004429      0.002460     -0.000431
     10.95373     -0.20600      2.74333         0.007290     -0.006545     -0.006009
      8.97537     -3.85355      9.63001        -0.002016     -0.005398      0.001867
      9.16369      7.31269      2.73884         0.001067     -0.002969      0.003138
      7.18072      3.65777      9.62300         0.000978     -0.001462      0.001164
     -0.09074      4.07032      4.13347         0.002893      0.002225     -0.001964
     -2.07341      0.42290     11.01483         0.000321      0.001330      0.001563
     -2.06760     11.52696      4.10185         0.002842     -0.001003     -0.000096
     -3.87200      7.92572     11.02145         0.000990      0.001634      0.001164
      7.22214      4.05835      4.14839         0.000409      0.000350     -0.000135
      5.23906      0.41335     11.02386        -0.004431      0.000142      0.001471
      5.47974     11.56254      4.12166        -0.002169     -0.001739      0.001115
      3.44823      7.93633     11.01183         0.003233      0.000200     -0.003769
     -1.82174     -1.98505      5.84067         0.000921     -0.001231     -0.005343
     -3.79791     -5.61632     12.71004         0.001337     -0.000054     -0.000972
     -3.62188      5.54540      5.83372        -0.000741     -0.001534     -0.000124
     -5.60474      1.89516     12.71911        -0.000613      0.000031     -0.001201
      5.60357     -2.03408      5.86108        -0.000829      0.003928     -0.002083
      3.53442     -5.64020     12.72751         0.007496     -0.000495     -0.003913
      3.69849      5.55185      5.84961         0.001020      0.001722      0.000007
      1.71889      1.90687     12.73559        -0.000471      0.002031      0.001832
      5.35998      5.84927      1.03659        -0.000568     -0.000394      0.001379
      3.38113      2.18078      7.91332         0.000021      0.000796     -0.003030
      3.54790     13.34296      1.06307        -0.000289      0.000118      0.001225
      1.57314      9.71648      7.88508        -0.004962     -0.000436     -0.001403
     12.68690      5.82859      1.03271        -0.003189      0.000005     -0.000646
     10.70613      2.19832      7.90677         0.002759      0.000786     -0.001118
     10.86886     13.35890      1.02892        -0.001090      0.000441     -0.000951
      8.89122      9.69122      7.93367        -0.001068     -0.002591      0.002896
      3.92987      1.38922      2.25484         0.004382     -0.003875      0.001802
      1.82955     -2.25518      9.27310        -0.003380      0.003852     -0.001205
      2.09112      8.88529      2.31269         0.000046     -0.003441     -0.000415
      0.10320      5.27200      9.20160        -0.001442      0.000579     -0.000952
     11.21920      1.35967      2.31732         0.002835     -0.000164      0.000195
      9.27011     -2.29051      9.20688         0.003218     -0.000862     -0.003863
      9.42442      8.88221      2.31600         0.000366     -0.000992      0.000212
      7.44890      5.22023      9.18704         0.002212     -0.002699     -0.000028
     -0.35208      2.50379      4.56298        -0.000691      0.000938      0.000762
     -2.33907     -1.14461     11.43796        -0.000006      0.002290     -0.000302
     -2.23406     10.00132      4.56092         0.000490      0.005003     -0.002618
     -4.14346      6.36127     11.44479         0.000053     -0.002008      0.003386
      6.95877      2.49187      4.58342        -0.000670     -0.002651      0.002839
      4.97578     -1.15205     11.45666        -0.003725      0.000566      0.002413
      5.18606     10.00559      4.56617        -0.000224      0.001195     -0.001449
      3.18117      6.37011     11.43719        -0.002401     -0.001281      0.003564
      5.05032      2.37999      0.08984         0.000311      0.001788      0.000450
      2.98189     -1.40691      7.07258        -0.004603      0.000064     -0.003269
      3.22405      9.87441      0.11087        -0.003630      0.002462     -0.000792
      1.23896      6.22409      6.98832        -0.003943      0.004610      0.002457
     12.36850      2.32160      0.12141        -0.004689      0.001736      0.005036
     10.40361     -1.33131      6.99635         0.004135     -0.000398     -0.000065
     10.57449      9.84797      0.12444         0.001606     -0.001797     -0.001121
      8.57157      6.21122      6.98724         0.003715     -0.003737     -0.003320
     -1.48595      1.54557      6.77213        -0.001750     -0.000559      0.001377
     -3.47374     -2.12280     13.63862         0.002609     -0.001522     -0.003098
     -3.31193      9.03703      6.77671         0.003135      0.001147     -0.004850
     -5.27940      5.38469     13.63245        -0.000674      0.003077      0.000555
      5.81351      1.47403      6.76434        -0.001774     -0.002074     -0.001775
      3.84194     -2.13443     13.65468         0.002362     -0.002460     -0.000096
      4.02974      9.05900      6.76070         0.005028     -0.001022     -0.002617
      2.02930      5.40581     13.63375        -0.003103     -0.000010      0.001783
      4.83625     -1.09505      2.13397        -0.002137     -0.001724      0.003664
      2.88559     -4.65836      8.95806         0.001441      0.002986     -0.002447
      3.06002      6.45628      2.11076        -0.001370     -0.005340      0.000915
      1.08620      2.84287      8.97795         0.001268      0.003325     -0.002926
     12.18484     -1.07777      2.12395        -0.004227      0.002726      0.008277
     10.19729     -4.73983      9.01633        -0.003122     -0.003501      0.003838
     10.39946      6.44672      2.11924        -0.001622     -0.000360     -0.000057
      8.41620      2.78357      9.01905         0.001571     -0.003139      0.003086
     -1.32132      4.94105      4.75209        -0.001299      0.002277     -0.001211
     -3.30795      1.28374     11.64016         0.002500      0.000601     -0.004170
      0.50476     -2.55291      4.83284        -0.000653      0.004023      0.004241
     -5.10142      8.80745     11.62984        -0.000481      0.002233     -0.002784
      5.98844      4.92515      4.77077         0.002547     -0.003840     -0.000665
      4.00997      1.28877     11.63977        -0.002578      0.002031     -0.000226
      4.27846     12.46133      4.75736         0.001669     -0.002486     -0.001890
      2.22448      8.81122     11.63496         0.003683      0.003628     -0.000815
      3.65779     -0.15412      4.27741        -0.000281      0.002461      0.000249
      1.75028     -3.92386     11.22120         0.003737     -0.000429      0.001124
      1.91729      7.27485      4.33522         0.000403      0.001617      0.000341
     -0.05587      3.63290     11.21556         0.003405      0.001587      0.000878
     11.03455     -0.26039      4.34208        -0.000738     -0.000533      0.004112
      9.04320     -3.89773     11.22735        -0.000843     -0.001333     -0.000930
      9.24540      7.26753      4.33834        -0.001680     -0.000708     -0.003399
      7.24969      3.62049     11.22204        -0.004399     -0.000915      0.001141
     -0.17103      4.10924      2.53522         0.000598      0.000943      0.002869
     -2.15424      0.47746      9.41692         0.001510      0.001869     -0.000125
     -1.95910     11.69575      2.54254         0.000762      0.002208      0.001860
     -3.95108      7.96658      9.42321         0.003844     -0.000740     -0.003740
      7.13402      4.10638      2.55010        -0.000171     -0.000913      0.002756
      5.15389      0.44971      9.42350        -0.001489      0.000909     -0.001344
      5.37499     11.61314      2.52711        -0.000023      0.000692     -0.000028
      3.35821      7.99097      9.41301        -0.000380     -0.002812      0.000453
      3.66908      3.90410      1.75375         0.001393     -0.000790      0.000321
      1.66818      0.26831      8.65508        -0.001316      0.000947     -0.002311
      1.84281     11.39885      1.77289        -0.000773     -0.002434      0.001825
     -0.15282      7.79470      8.58836        -0.002916      0.010728     -0.001434
     11.00220      3.87965      1.76376         0.001127      0.005494      0.003420
      9.05373      0.23392      8.65453         0.002095      0.002803     -0.001770
      9.21061     11.40304      1.76184         0.001939     -0.001397      0.000897
      7.20368      7.73806      8.65337         0.000593     -0.002162      0.000236
     -0.12577     -0.01393      5.14174        -0.001024      0.000466     -0.002775
     -2.11393     -3.66256     11.97524         0.002030     -0.000512     -0.000852
     -1.92275      7.49669      5.12914        -0.002047     -0.003086     -0.001628
     -3.90570      3.84069     11.99560        -0.003076      0.003155      0.000479
      7.21283     -0.03093      5.12274         0.001980     -0.000497      0.002822
      5.20490     -3.67240     11.99632         0.001023      0.000022     -0.001467
      5.39610      7.49105      5.12980         0.004729     -0.000612      0.000872
      3.40411      3.85005     11.99483        -0.002466     -0.000577      0.001786
      1.31450      4.53841      4.72688        -0.001904      0.000134      0.001116
     -0.67025      0.89165     11.61166         0.000659      0.001661      0.000963
     -0.49631     11.95583      4.61676         0.001378     -0.000230      0.000510
     -2.46513      8.37979     11.62091         0.002031     -0.000140      0.001394
      8.62942      4.52558      4.73494         0.000785     -0.002411     -0.000726
      6.64747      0.88032     11.60974         0.000097      0.000758      0.000103
      6.88878     12.01422      4.71512         0.001404     -0.000816     -0.000373
      4.85849      8.39622     11.60003         0.002337     -0.002989     -0.002100
      2.21377     -0.62427      2.10040         0.002560      0.005337     -0.001590
      0.24041     -4.33009      9.03346        -0.000910     -0.000248     -0.001095
      0.42048      6.84884      2.14866        -0.000017     -0.000279      0.002368
     -1.55320      3.22375      9.02931        -0.001407     -0.002733      0.001042
      9.54748     -0.67344      2.15328        -0.000635     -0.000404      0.001575
      7.56684     -4.30279      9.02415        -0.000769     -0.002296      0.003701
      7.75745      6.84511      2.15133        -0.001885     -0.000702     -0.001847
      5.78072      3.18883      9.01797         0.002002     -0.000102     -0.001751
      1.17441      1.77155      6.56928        -0.000954      0.000232     -0.002177
     -0.81814     -1.88277     13.44259         0.002042      0.000208      0.002263
     -0.65842      9.36323      6.53632         0.000869      0.003466      0.001223
     -2.62653      5.62959     13.45930        -0.001591     -0.000576      0.003656
      8.47713      1.75538      6.59540        -0.003562      0.002465      0.000792
      6.50070     -1.89542     13.45653         0.000828      0.000013      0.002701
      6.69068      9.27206      6.58897         0.003381      0.002348      0.002706
      4.68784      5.63003     13.45287        -0.001837     -0.000134      0.003751
      2.38485      2.12609      0.28319         0.002871      0.001258     -0.002028
      0.34016     -1.52885      7.23812        -0.005678      0.004379     -0.001910
      0.56597      9.61539      0.30888        -0.000549      0.000157     -0.000058
     -1.41540      5.96220      7.18321        -0.000799      0.000722     -0.001914
      9.70794      2.10402      0.30541         0.005266      0.001046      0.002481
      7.76635     -1.54541      7.20146         0.002332     -0.004884      0.000204
      7.90969      9.62654      0.30281         0.002383     -0.001036      0.003622
      5.91414      5.96151      7.19258         0.000675     -0.003322     -0.000078
      3.91470     -1.43749      5.52239        -0.000734      0.000906      0.000471
 -----------------------------------------------------------------------------------
    total drift:                                0.036141     -0.037703     -0.058023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78328445 eV

  energy  without entropy=    -2095.78328445  energy(sigma->0) =    -2095.78328445

 d Force = 0.5205661E-04[ 0.253E-04, 0.788E-04]  d Energy = 0.5157219E-04 0.484E-06
 d Force =-0.6426311E-01[-0.643E-01,-0.642E-01]  d Ewald  =-0.6426230E-01-0.817E-06


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


    POTLOK:  cpu time      2.8667: real time      2.8785


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8554
 eigenvalue spectrum of G is  6.7779  0.2506  0.1966  0.1966


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


    WAVPRE:  cpu time      0.0201: real time      0.0230
    FEWALD:  cpu time      0.0116: real time      0.0117

 real space projection operators:
  total allocation   :      20742.93 KBytes
  max/ min on nodes  :       1240.33        469.34

    ORTHCH:  cpu time      0.5782: real time      0.5811
    POTLOK:  cpu time      2.8587: real time      2.8715
    EDDIAG:  cpu time    270.4383: real time    271.7725
    CHARGE:  cpu time      0.1659: real time      0.1668
 writing wavefunctions
     LOOP+:  cpu time   5050.8332: real time   5103.6851


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




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


    POTLOK:  cpu time      0.1744: real time      0.1753
    SETDIJ:  cpu time      2.6816: real time      2.6938
    TRIAL :  cpu time    281.9584: real time    283.5731
    CORREC:  cpu time    278.1517: real time    279.4535
    CHARGE:  cpu time      0.1657: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time    563.1445: real time    566.0751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2954372E-03  (-0.2695176E-03)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063840 magnetization       3.3696574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.05927416
  -Hartree energ DENC   =    -27090.83628298
  -exchange      EXHF   =      4801.88876550
  -V(xc)+E(xc)   XCENC  =      1967.18256208
  PAW double counting   =    318940.91186087  -318063.38420457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.26413395
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78298812 eV

  energy without entropy =    -2095.78298812  energy(sigma->0) =    -2095.78298812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1840: real time      0.1849
    SETDIJ:  cpu time      2.6787: real time      2.6891
    TRIAL :  cpu time    275.8197: real time    277.0640
    CORREC:  cpu time    278.1067: real time    279.3360
    CHARGE:  cpu time      0.1657: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time    556.9559: real time    559.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2693577E-03  (-0.5065605E-04)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063637 magnetization       3.3696616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.05927416
  -Hartree energ DENC   =    -27090.90281048
  -exchange      EXHF   =      4801.88935802
  -V(xc)+E(xc)   XCENC  =      1967.18304348
  PAW double counting   =    318943.00805971  -318065.48014065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.19921249
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78325747 eV

  energy without entropy =    -2095.78325747  energy(sigma->0) =    -2095.78325747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1839: real time      0.1848
    SETDIJ:  cpu time      2.6816: real time      2.6943
    TRIAL :  cpu time    283.7536: real time    285.1451
    CORREC:  cpu time    273.8476: real time    275.1442
    CHARGE:  cpu time      0.1625: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time    560.6301: real time    563.3439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5065613E-04  (-0.1003293E-04)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063825 magnetization       3.3696654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.05927416
  -Hartree energ DENC   =    -27090.89017706
  -exchange      EXHF   =      4801.88934827
  -V(xc)+E(xc)   XCENC  =      1967.18288052
  PAW double counting   =    318943.08817079  -318065.56002577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21194982
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78330813 eV

  energy without entropy =    -2095.78330813  energy(sigma->0) =    -2095.78330813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1842: real time      0.1851
    SETDIJ:  cpu time      2.6776: real time      2.6882
    TRIAL :  cpu time    276.3416: real time    277.6291
    CORREC:  cpu time    272.3209: real time    273.5635
    CHARGE:  cpu time      0.1632: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time    551.6987: real time    554.2422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002498E-04  (-0.2379205E-05)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0063982 magnetization       3.3696684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.05927416
  -Hartree energ DENC   =    -27090.87740783
  -exchange      EXHF   =      4801.88918042
  -V(xc)+E(xc)   XCENC  =      1967.18271543
  PAW double counting   =    318942.89239149  -318065.36419532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22444728
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78331816 eV

  energy without entropy =    -2095.78331816  energy(sigma->0) =    -2095.78331816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1839: real time      0.1848
    SETDIJ:  cpu time      2.6796: real time      2.6900
    TRIAL :  cpu time    272.1234: real time    273.3848
    CORREC:  cpu time    292.2362: real time    293.5984
    CHARGE:  cpu time      0.1632: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time    567.3874: real time    570.0352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2375886E-05  (-0.7652105E-06)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0064037 magnetization       3.3696709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.05927416
  -Hartree energ DENC   =    -27090.88011673
  -exchange      EXHF   =      4801.88957244
  -V(xc)+E(xc)   XCENC  =      1967.18287018
  PAW double counting   =    318942.87702144  -318065.34877724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.22233555
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78332053 eV

  energy without entropy =    -2095.78332053  energy(sigma->0) =    -2095.78332053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1840: real time      0.1850
    SETDIJ:  cpu time      2.6786: real time      2.6894
    TRIAL :  cpu time    341.5637: real time    345.9026
    CORREC:  cpu time    368.8449: real time    379.8378
    EDDIAG:  cpu time    342.7500: real time    355.9188
    CHARGE:  cpu time      1.1153: real time      1.1213
    --------------------------------------------
      LOOP:  cpu time   1057.1481: real time   1085.6679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7653489E-06  (-0.2424171E-06)
 number of electron    1124.0000014 magnetization       4.0000004
 augmentation part      142.0064016 magnetization       3.3696724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42414.05927416
  -Hartree energ DENC   =    -27090.88335088
  -exchange      EXHF   =      4801.88974466
  -V(xc)+E(xc)   XCENC  =      1967.18296600
  PAW double counting   =    318942.95919128  -318065.43096863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.21940300
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.78332130 eV

  energy without entropy =    -2095.78332130  energy(sigma->0) =    -2095.78332130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9642


 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  -5.2354       2  -5.0747       3  -5.3692       4  -5.0956       5  -5.1279
       6  -5.1138       7  -5.2151       8  -5.1521       9  -5.1613      10  -5.1611
      11  -5.3189      12  -5.0882      13  -5.1507      14  -5.2555      15  -5.1179
      16  -5.1278      17 -70.6337      18 -70.7513      19 -70.6923      20 -70.7603
      21 -70.7046      22 -70.7078      23 -70.6918      24 -70.7352      25 -70.6857
      26 -71.1369      27 -70.7637      28 -70.6968      29 -70.7274      30 -70.7499
      31 -70.8150      32 -81.9529      33 -82.0399      34 -82.0797      35 -82.1365
      36 -81.9647      37 -81.9577      38 -82.0199      39 -82.0057      40 -82.3271
      41 -81.9625      42 -82.0269      43 -81.9494      44 -82.1601      45 -81.9395
      46 -81.9815      47 -81.9324      48 -81.9550      49 -82.2503      50 -81.9836
      51 -81.9918      52 -81.9476      53 -81.9777      54 -81.9636      55 -81.9451
      56 -82.0227      57 -81.9408      58 -82.3417      59 -82.0101      60 -82.0330
      61 -81.9267      62 -82.0457      63 -81.9387      64 -81.9593      65 -81.6652
      66 -81.6558      67 -81.6143      68 -81.6213      69 -81.6478      70 -81.6158
      71 -81.5855      72 -81.6474      73 -81.5603      74 -83.0285      75 -81.6113
      76 -81.6256      77 -81.5929      78 -81.7038      79 -81.5992      80 -63.5796
      81 -63.3896      82 -63.4143      83 -63.3874      84 -64.0403      85 -63.3782
      86 -63.4246      87 -63.3524      88 -63.3841      89 -63.4306      90 -63.4531
      91 -63.5184      92 -63.4166      93 -63.3681      94 -63.5697      95 -63.4474
      96 -64.4108      97 -64.3759      98 -64.2679      99 -64.2228     100 -64.2215
     101 -64.2616     102 -64.2317     103 -64.2031     104 -64.2690     105 -64.1855
     106 -65.1534     107 -64.2378     108 -64.2545     109 -64.2037     110 -64.3400
     111 -64.2022     112 -63.3018     113 -64.1011     114 -63.3035     115 -63.3238
     116 -63.3050     117 -63.3535     118 -63.3066     119 -63.2946     120 -63.3251
     121 -63.2995     122 -63.5184     123 -63.4692     124 -63.3842     125 -63.2653
     126 -63.4204     127 -63.2927     128 -64.3793     129 -64.2227     130 -64.1299
     131 -64.1397     132 -64.1330     133 -64.1512     134 -64.1197     135 -64.0842
     136 -64.1517     137 -64.0711     138 -65.0611     139 -64.1110     140 -64.1296
     141 -64.0766     142 -64.2818     143 -64.0876     144 -63.9458     145 -63.0753
     146 -63.1549     147 -63.0538     148 -63.1092     149 -63.0765     150 -63.0945
     151 -63.0488     152 -63.1115     153 -63.0315     154 -64.3826     155 -63.0890
     156 -63.0765     157 -63.0773     158 -63.1496     159 -63.0936     160 -64.1353
     161 -64.3157     162 -64.2002     163 -64.1914     164 -64.1009     165 -64.1303
     166 -64.1526     167 -64.1300     168 -64.3205     169 -64.1025     170 -64.3210
     171 -64.1294     172 -64.2650     173 -64.1000     174 -64.1592     175 -64.0759
     176 -63.1148     177 -63.0194     178 -67.0955     179 -63.0752     180 -63.0726
     181 -63.0425     182 -63.1689     183 -63.0590     184 -63.4397     185 -63.1382
     186 -63.1225     187 -63.0432     188 -63.0738     189 -63.1394     190 -63.0567
     191 -63.0716     192 -64.2590     193 -64.1858     194 -64.4785     195 -64.2700
     196 -64.2265     197 -64.1680     198 -64.2910     199 -64.2064     200 -64.2124
     201 -64.5144     202 -64.2098     203 -64.2123     204 -64.1863     205 -64.3131
     206 -64.1830     207 -64.1916     208 -42.9764



 E-fermi :  -1.4509     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4509314665

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1253      1.00000
      2     -23.7590      1.00000
      3     -23.7163      1.00000
      4     -23.6950      1.00000
      5     -23.6192      1.00000
      6     -23.6066      1.00000
      7     -23.5617      1.00000
      8     -23.5333      1.00000
      9     -23.4786      1.00000
     10     -23.3401      1.00000
     11     -23.3263      1.00000
     12     -23.2819      1.00000
     13     -23.2350      1.00000
     14     -23.2102      1.00000
     15     -23.2049      1.00000
     16     -23.1917      1.00000
     17     -23.1580      1.00000
     18     -23.0892      1.00000
     19     -23.0315      1.00000
     20     -22.9906      1.00000
     21     -22.9782      1.00000
     22     -22.9577      1.00000
     23     -22.9401      1.00000
     24     -22.9302      1.00000
     25     -22.9147      1.00000
     26     -22.9065      1.00000
     27     -22.8779      1.00000
     28     -22.8594      1.00000
     29     -22.7829      1.00000
     30     -22.6037      1.00000
     31     -22.5793      1.00000
     32     -22.5449      1.00000
     33     -22.4762      1.00000
     34     -22.4663      1.00000
     35     -22.3841      1.00000
     36     -22.3600      1.00000
     37     -22.3249      1.00000
     38     -22.2983      1.00000
     39     -22.2845      1.00000
     40     -22.2718      1.00000
     41     -22.2658      1.00000
     42     -22.2600      1.00000
     43     -22.2342      1.00000
     44     -22.2219      1.00000
     45     -22.1894      1.00000
     46     -22.1185      1.00000
     47     -21.9569      1.00000
     48     -21.9042      1.00000
     49     -21.8797      1.00000
     50     -21.8590      1.00000
     51     -21.8504      1.00000
     52     -21.8437      1.00000
     53     -21.8402      1.00000
     54     -21.8007      1.00000
     55     -21.7956      1.00000
     56     -21.7778      1.00000
     57     -21.7705      1.00000
     58     -21.7641      1.00000
     59     -21.7610      1.00000
     60     -21.7560      1.00000
     61     -21.7491      1.00000
     62     -21.7487      1.00000
     63     -21.7378      1.00000
     64     -21.7331      1.00000
     65     -21.7272      1.00000
     66     -21.7189      1.00000
     67     -21.7130      1.00000
     68     -21.6589      1.00000
     69     -21.6417      1.00000
     70     -21.6086      1.00000
     71     -21.4954      1.00000
     72     -21.4814      1.00000
     73     -21.4535      1.00000
     74     -21.4125      1.00000
     75     -21.4052      1.00000
     76     -21.3769      1.00000
     77     -21.3630      1.00000
     78     -21.3454      1.00000
     79     -21.3232      1.00000
     80     -21.3165      1.00000
     81     -21.3014      1.00000
     82     -21.2924      1.00000
     83     -21.2748      1.00000
     84     -21.2606      1.00000
     85     -21.2017      1.00000
     86     -21.1672      1.00000
     87     -21.1039      1.00000
     88     -21.0857      1.00000
     89     -21.0799      1.00000
     90     -21.0716      1.00000
     91     -21.0593      1.00000
     92     -21.0475      1.00000
     93     -21.0336      1.00000
     94     -21.0032      1.00000
     95     -20.9941      1.00000
     96     -20.9841      1.00000
     97     -20.9812      1.00000
     98     -20.9616      1.00000
     99     -20.9604      1.00000
    100     -20.9414      1.00000
    101     -20.9338      1.00000
    102     -20.9269      1.00000
    103     -20.9154      1.00000
    104     -20.9051      1.00000
    105     -20.9026      1.00000
    106     -20.8934      1.00000
    107     -20.8838      1.00000
    108     -20.8709      1.00000
    109     -20.8695      1.00000
    110     -20.8664      1.00000
    111     -20.8593      1.00000
    112     -20.8550      1.00000
    113     -20.8220      1.00000
    114     -20.8136      1.00000
    115     -20.7323      1.00000
    116     -20.7172      1.00000
    117     -20.7108      1.00000
    118     -20.6915      1.00000
    119     -20.6632      1.00000
    120     -20.6552      1.00000
    121     -20.6320      1.00000
    122     -20.5479      1.00000
    123     -20.5426      1.00000
    124     -20.5297      1.00000
    125     -20.5095      1.00000
    126     -20.4942      1.00000
    127     -20.4776      1.00000
    128     -20.4539      1.00000
    129     -13.6650      1.00000
    130     -13.6138      1.00000
    131     -13.6027      1.00000
    132     -13.5979      1.00000
    133     -13.5698      1.00000
    134     -13.5376      1.00000
    135     -13.5295      1.00000
    136     -13.5195      1.00000
    137     -13.5098      1.00000
    138     -13.5055      1.00000
    139     -13.4833      1.00000
    140     -13.4760      1.00000
    141     -13.4593      1.00000
    142     -13.4502      1.00000
    143     -13.4408      1.00000
    144     -13.4396      1.00000
    145     -13.4360      1.00000
    146     -13.4349      1.00000
    147     -13.4173      1.00000
    148     -13.4156      1.00000
    149     -13.4127      1.00000
    150     -13.4074      1.00000
    151     -13.4057      1.00000
    152     -13.4043      1.00000
    153     -13.4013      1.00000
    154     -13.3994      1.00000
    155     -13.3932      1.00000
    156     -13.3795      1.00000
    157     -13.3774      1.00000
    158     -13.3760      1.00000
    159     -13.3752      1.00000
    160     -13.3746      1.00000
    161     -13.3674      1.00000
    162     -13.3649      1.00000
    163     -13.3646      1.00000
    164     -13.3542      1.00000
    165     -13.3541      1.00000
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    676      10.6298      0.00000
 Fermi energy:        -1.4509314665

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7448      1.00000
      2     -23.8443      1.00000
      3     -23.7371      1.00000
      4     -23.7059      1.00000
      5     -23.6881      1.00000
      6     -23.6183      1.00000
      7     -23.5554      1.00000
      8     -23.5328      1.00000
      9     -23.4860      1.00000
     10     -23.4765      1.00000
     11     -23.3247      1.00000
     12     -23.3093      1.00000
     13     -23.2745      1.00000
     14     -23.2321      1.00000
     15     -23.2081      1.00000
     16     -23.2053      1.00000
     17     -23.1941      1.00000
     18     -23.1575      1.00000
     19     -23.0612      1.00000
     20     -23.0209      1.00000
     21     -22.9837      1.00000
     22     -22.9706      1.00000
     23     -22.9484      1.00000
     24     -22.9392      1.00000
     25     -22.9262      1.00000
     26     -22.9147      1.00000
     27     -22.9063      1.00000
     28     -22.8779      1.00000
     29     -22.8593      1.00000
     30     -22.7073      1.00000
     31     -22.6086      1.00000
     32     -22.5583      1.00000
     33     -22.5376      1.00000
     34     -22.4662      1.00000
     35     -22.4426      1.00000
     36     -22.3750      1.00000
     37     -22.3549      1.00000
     38     -22.3186      1.00000
     39     -22.2959      1.00000
     40     -22.2798      1.00000
     41     -22.2710      1.00000
     42     -22.2581      1.00000
     43     -22.2450      1.00000
     44     -22.2220      1.00000
     45     -22.1992      1.00000
     46     -22.1633      1.00000
     47     -22.1083      1.00000
     48     -21.9541      1.00000
     49     -21.9033      1.00000
     50     -21.8773      1.00000
     51     -21.8548      1.00000
     52     -21.8435      1.00000
     53     -21.8417      1.00000
     54     -21.8006      1.00000
     55     -21.7950      1.00000
     56     -21.7710      1.00000
     57     -21.7641      1.00000
     58     -21.7616      1.00000
     59     -21.7561      1.00000
     60     -21.7498      1.00000
     61     -21.7494      1.00000
     62     -21.7378      1.00000
     63     -21.7332      1.00000
     64     -21.7273      1.00000
     65     -21.7189      1.00000
     66     -21.7131      1.00000
     67     -21.6739      1.00000
     68     -21.5383      1.00000
     69     -21.5044      1.00000
     70     -21.4733      1.00000
     71     -21.4362      1.00000
     72     -21.4107      1.00000
     73     -21.4016      1.00000
     74     -21.3796      1.00000
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    667      10.4891      0.00000
    668      10.5159      0.00000
    669      10.5348      0.00000
    670      10.5451      0.00000
    671      10.5634      0.00000
    672      10.5778      0.00000
    673      10.5911      0.00000
    674      10.5972      0.00000
    675      10.6100      0.00000
    676      10.6496      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
-14.268  -0.002  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.002 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 pseudopotential strength for first ion, spin component:           2
-14.268  -0.001  -0.014 -13.300  -0.001  -0.012  -0.001   0.001
 -0.001 -14.286  -0.004  -0.001 -13.316  -0.003  -0.001   0.002
 -0.014  -0.004 -14.290  -0.012  -0.003 -13.320   0.001  -0.002
-13.300  -0.001  -0.012 -12.396  -0.001  -0.011  -0.001   0.001
 -0.001 -13.316  -0.003  -0.001 -12.411  -0.003  -0.001   0.002
 -0.012  -0.003 -13.320  -0.011  -0.003 -12.414   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.605
  0.001   0.002  -0.002   0.001   0.002  -0.002  -3.605  13.701
 -0.003   0.000   0.003  -0.003   0.000   0.003   0.003  -0.007
  0.003   0.001   0.000   0.003   0.001   0.000   0.000  -0.001
 -0.002   0.004   0.003  -0.002   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
 -0.001   0.001  -0.004  -0.001   0.001  -0.003   0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.809   0.075  -0.148  -0.820  -0.079   0.137  -0.032   0.001   0.013  -0.008   0.026  -0.005   0.003
  0.075   2.551  -0.016  -0.079  -0.575   0.012  -0.055   0.001  -0.005   0.020  -0.010   0.000  -0.003
 -0.148  -0.016   2.512   0.137   0.012  -0.540   0.045  -0.001  -0.026  -0.005  -0.014  -0.019   0.011
 -0.820  -0.079   0.137   0.841   0.083  -0.125   0.036   0.002  -0.010   0.006  -0.024   0.004  -0.002
 -0.079  -0.575   0.012   0.083   0.611  -0.007   0.061   0.003   0.005  -0.019   0.008   0.001   0.002
  0.137   0.012  -0.540  -0.125  -0.007   0.581  -0.050  -0.003   0.022   0.004   0.011   0.015  -0.008
 -0.032  -0.055   0.045   0.036   0.061  -0.050   0.233   0.012  -0.010   0.007  -0.005  -0.000  -0.010
  0.001   0.001  -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  -0.026  -0.010   0.005   0.022  -0.010  -0.001   0.008   0.001   0.002  -0.002  -0.001
 -0.008   0.020  -0.005   0.006  -0.019   0.004   0.007   0.000   0.001   0.006  -0.001  -0.001  -0.004
  0.026  -0.010  -0.014  -0.024   0.008   0.011  -0.005  -0.000   0.002  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.019   0.004   0.001   0.015  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.003  -0.003   0.011  -0.002   0.002  -0.008  -0.010  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.002   0.000  -0.004  -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
 -0.004  -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
  0.001   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        0.033   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   6.096
   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   0.900
   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        0.423   0.468   0.000   0.892
   25        0.423   0.467   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   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        0.667   1.032   0.000   1.700
   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   1.701
   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   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   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        0.669   1.035   0.000   1.704
   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   1.689
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   75        0.667   1.026   0.000   1.694
   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   3.703   0.000   5.262
   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.256
   86        1.557   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        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   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        1.559   3.733   0.000   5.291
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   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   3.697   0.000   5.255
  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   3.745   0.000   5.301
  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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.666   0.000   5.230
  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   3.687   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   5.286
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  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        1.598   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  185        1.560   3.695   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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.294
  200        1.560   3.733   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.483   6.278 873.577



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    513.7626: real time    516.1317
    FORNL :  cpu time      0.8031: real time      0.8072
    STRESS:  cpu time      2.4279: real time      2.4402
    FORCOR:  cpu time      0.1941: real time      0.1949
    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  -14533.70717-13342.42020-14538.59362   296.66833  -255.58105   850.44350
  Hartree  8694.13963  9745.99259  8650.75056   183.35003  -186.52018   692.75159
  E(xc)   -3261.18160 -3257.16301 -3260.35233    -0.92303     0.09691     0.38843
  Local  -10006.07620-12230.94005 -9921.02363  -474.33433   442.88026 -1542.83806
  n-local  -530.49852  -580.53099  -543.94103    13.09831    -2.02562    -4.65963
  augment   652.16229   658.26946   651.90169    -4.12695     0.23224    -0.36521
  Kinetic 19624.83497 19640.20595 19609.48093   -11.32147    11.74591     2.70847
  Fock    -3085.23093 -3082.20356 -3084.68534    -0.10232    -1.03637     0.47284
  -------------------------------------------------------------------------------------
  Total     -48.33715   -51.56944   -39.24239     2.30857     9.79211    -1.09808
  in kB     -25.55299   -27.26171   -20.74513     1.22040     5.17651    -0.58049
  external pressure =      -24.52 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.524E+01 -.611E+01 0.237E+02   -.564E+01 0.638E+01 -.233E+02   0.293E+00 -.201E+00 -.331E+00
   0.205E+01 -.987E+01 0.252E+02   -.238E+01 0.956E+01 -.246E+02   0.240E+00 0.224E+00 -.415E+00
   0.280E+02 -.107E+02 0.313E+02   -.273E+02 0.942E+01 -.307E+02   -.478E+00 0.982E+00 -.439E+00
   0.532E+01 -.798E+01 0.288E+02   -.555E+01 0.763E+01 -.283E+02   0.167E+00 0.255E+00 -.352E+00
   0.366E+01 -.560E+01 0.275E+02   -.395E+01 0.537E+01 -.270E+02   0.219E+00 0.171E+00 -.390E+00
   0.691E+01 -.716E+01 0.238E+02   -.716E+01 0.687E+01 -.234E+02   0.185E+00 0.217E+00 -.345E+00
   -.142E+02 -.132E+02 0.355E+02   0.134E+02 0.127E+02 -.348E+02   0.597E+00 0.394E+00 -.488E+00
   0.253E+01 -.855E+00 0.182E+02   -.292E+01 0.659E+00 -.179E+02   0.286E+00 0.144E+00 -.189E+00
   -.554E+01 0.149E+02 -.288E+02   0.563E+01 -.143E+02 0.282E+02   -.586E-01 -.481E+00 0.463E+00
   -.675E+01 0.432E+01 -.203E+02   0.694E+01 -.406E+01 0.200E+02   -.140E+00 -.191E+00 0.200E+00
   -.570E+00 -.148E+02 -.381E+02   0.100E+01 0.142E+02 0.370E+02   -.318E+00 0.482E+00 0.789E+00
   -.429E+01 0.534E+01 -.255E+02   0.462E+01 -.508E+01 0.251E+02   -.239E+00 -.189E+00 0.339E+00
   -.319E+01 0.905E+01 -.263E+02   0.362E+01 -.862E+01 0.257E+02   -.321E+00 -.318E+00 0.441E+00
   -.559E+01 0.195E+01 -.324E+02   0.608E+01 -.196E+01 0.323E+02   -.363E+00 0.810E-02 0.164E-01
   -.351E+01 0.553E+01 -.276E+02   0.387E+01 -.531E+01 0.269E+02   -.266E+00 -.166E+00 0.496E+00
   -.462E+01 0.421E+01 -.278E+02   0.489E+01 -.393E+01 0.273E+02   -.202E+00 -.208E+00 0.324E+00
   -.139E+02 -.163E+01 -.463E+01   0.130E+02 0.143E+01 0.393E+01   0.923E+00 0.229E+00 0.733E+00
   -.107E+02 -.703E+01 -.694E+01   0.997E+01 0.633E+01 0.621E+01   0.790E+00 0.766E+00 0.759E+00
   -.119E+02 -.790E+01 -.528E+01   0.112E+02 0.715E+01 0.443E+01   0.749E+00 0.818E+00 0.879E+00
   -.119E+02 -.881E+01 -.408E+01   0.114E+02 0.821E+01 0.339E+01   0.555E+00 0.657E+00 0.712E+00
   -.116E+02 -.584E+01 -.725E+01   0.108E+02 0.523E+01 0.639E+01   0.793E+00 0.662E+00 0.894E+00
   -.127E+02 -.531E+01 -.542E+01   0.120E+02 0.469E+01 0.468E+01   0.829E+00 0.672E+00 0.769E+00
   -.113E+02 -.831E+01 -.610E+01   0.105E+02 0.767E+01 0.528E+01   0.786E+00 0.695E+00 0.846E+00
   0.121E+02 0.778E+01 0.589E+01   -.113E+02 -.717E+01 -.515E+01   -.791E+00 -.665E+00 -.776E+00
   0.129E+02 0.495E+01 0.527E+01   -.121E+02 -.438E+01 -.448E+01   -.786E+00 -.623E+00 -.819E+00
   0.162E+02 0.916E+01 0.647E+01   -.158E+02 -.736E+01 -.716E+01   -.527E+00 -.192E+01 0.731E+00
   0.119E+02 0.815E+01 0.606E+01   -.112E+02 -.758E+01 -.502E+01   -.744E+00 -.626E+00 -.109E+01
   0.111E+02 0.693E+01 0.413E+01   -.102E+02 -.621E+01 -.348E+01   -.885E+00 -.789E+00 -.667E+00
   0.101E+02 0.186E+01 0.209E+01   -.939E+01 -.125E+01 -.120E+01   -.735E+00 -.668E+00 -.917E+00
   0.123E+02 0.697E+01 0.737E+01   -.114E+02 -.619E+01 -.668E+01   -.974E+00 -.838E+00 -.715E+00
   0.130E+02 0.976E+01 0.242E+01   -.121E+02 -.927E+01 -.150E+01   -.969E+00 -.537E+00 -.952E+00
   -.188E+02 -.146E+02 -.173E+02   0.209E+02 0.148E+02 0.169E+02   -.210E+01 -.151E+00 0.405E+00
   -.168E+02 -.170E+02 -.216E+02   0.191E+02 0.177E+02 0.209E+02   -.224E+01 -.704E+00 0.720E+00
   -.220E+02 -.131E+02 -.127E+02   0.244E+02 0.129E+02 0.119E+02   -.241E+01 0.147E+00 0.820E+00
   -.179E+02 -.597E+01 -.187E+02   0.203E+02 0.605E+01 0.187E+02   -.238E+01 -.880E-01 0.249E-01
   -.175E+02 -.108E+02 -.186E+02   0.195E+02 0.109E+02 0.180E+02   -.198E+01 -.194E+00 0.635E+00
   -.193E+02 -.139E+02 -.169E+02   0.215E+02 0.144E+02 0.165E+02   -.217E+01 -.442E+00 0.347E+00
   -.195E+02 -.113E+02 -.166E+02   0.212E+02 0.116E+02 0.160E+02   -.166E+01 -.259E+00 0.547E+00
   -.186E+02 -.975E+01 -.200E+02   0.208E+02 0.998E+01 0.197E+02   -.215E+01 -.230E+00 0.381E+00
   0.256E+02 0.132E+02 0.211E+02   -.294E+02 -.123E+02 -.198E+02   0.369E+01 -.876E+00 -.137E+01
   0.198E+02 0.139E+02 0.188E+02   -.219E+02 -.141E+02 -.181E+02   0.206E+01 0.245E+00 -.647E+00
   0.196E+02 0.120E+02 0.185E+02   -.218E+02 -.128E+02 -.177E+02   0.215E+01 0.760E+00 -.811E+00
   0.196E+02 0.104E+02 0.179E+02   -.217E+02 -.108E+02 -.175E+02   0.203E+01 0.421E+00 -.409E+00
   0.215E+01 0.997E+01 0.189E+02   -.332E+01 -.103E+02 -.182E+02   0.116E+01 0.295E+00 -.760E+00
   0.183E+02 0.128E+02 0.176E+02   -.205E+02 -.132E+02 -.171E+02   0.209E+01 0.436E+00 -.496E+00
   0.178E+02 0.119E+02 0.170E+02   -.198E+02 -.122E+02 -.164E+02   0.201E+01 0.287E+00 -.602E+00
   0.176E+02 0.111E+02 0.178E+02   -.198E+02 -.113E+02 -.173E+02   0.214E+01 0.248E+00 -.473E+00
   -.663E+01 0.753E+01 -.212E+02   0.921E+01 -.736E+01 0.186E+02   -.254E+01 -.168E+00 0.256E+01
   0.241E+01 0.277E+01 -.368E+02   -.746E+00 -.300E+01 0.355E+02   -.165E+01 0.242E+00 0.135E+01
   -.825E+01 0.104E+02 -.231E+02   0.106E+02 -.103E+02 0.204E+02   -.227E+01 -.790E-01 0.264E+01
   -.861E+01 0.808E+01 -.288E+02   0.109E+02 -.820E+01 0.260E+02   -.224E+01 0.113E+00 0.282E+01
   -.769E+01 0.962E+01 -.257E+02   0.995E+01 -.944E+01 0.231E+02   -.223E+01 -.175E+00 0.255E+01
   -.121E+02 0.590E+01 -.285E+02   0.142E+02 -.578E+01 0.258E+02   -.213E+01 -.115E+00 0.270E+01
   -.869E+01 0.831E+01 -.249E+02   0.111E+02 -.824E+01 0.222E+02   -.233E+01 -.717E-01 0.261E+01
   -.860E+01 0.115E+02 -.250E+02   0.109E+02 -.114E+02 0.225E+02   -.229E+01 -.120E+00 0.249E+01
   0.119E+02 -.124E+02 0.276E+02   -.144E+02 0.126E+02 -.248E+02   0.244E+01 -.237E+00 -.281E+01
   0.831E+01 -.976E+01 0.236E+02   -.107E+02 0.970E+01 -.212E+02   0.233E+01 0.591E-01 -.243E+01
   0.738E+01 -.584E+01 0.281E+02   -.999E+01 0.427E+01 -.241E+02   0.258E+01 0.155E+01 -.397E+01
   0.773E+01 -.874E+01 0.268E+02   -.998E+01 0.855E+01 -.246E+02   0.221E+01 0.192E+00 -.209E+01
   0.230E+01 -.168E+02 0.246E+02   -.452E+01 0.168E+02 -.220E+02   0.219E+01 0.392E-01 -.258E+01
   0.724E+01 -.103E+02 0.225E+02   -.962E+01 0.102E+02 -.198E+02   0.235E+01 0.163E+00 -.260E+01
   0.482E+01 -.632E+01 0.244E+02   -.704E+01 0.596E+01 -.219E+02   0.220E+01 0.350E+00 -.249E+01
   0.735E+01 -.955E+01 0.252E+02   -.966E+01 0.930E+01 -.227E+02   0.228E+01 0.247E+00 -.247E+01
   0.220E+01 -.209E+02 0.604E+01   -.536E+01 0.198E+02 -.528E+01   0.312E+01 0.105E+01 -.754E+00
   0.185E+00 -.913E+01 -.132E+02   -.358E+01 0.719E+01 0.158E+02   0.334E+01 0.191E+01 -.255E+01
   0.316E+01 -.150E+02 -.112E+02   -.622E+01 0.131E+02 0.130E+02   0.300E+01 0.188E+01 -.172E+01
   0.102E+01 -.179E+02 -.133E+02   -.441E+01 0.158E+02 0.153E+02   0.334E+01 0.207E+01 -.203E+01
   -.694E+00 -.178E+02 -.114E+02   -.259E+01 0.158E+02 0.133E+02   0.324E+01 0.193E+01 -.184E+01
   0.167E+01 -.153E+02 -.135E+02   -.474E+01 0.134E+02 0.156E+02   0.302E+01 0.184E+01 -.214E+01
   -.234E+00 -.156E+02 -.109E+02   -.314E+01 0.136E+02 0.128E+02   0.332E+01 0.192E+01 -.192E+01
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 -----------------------------------------------------------------------------------------------
   0.428E+00 -.827E+00 0.546E+01   -.480E-12 -.348E-12 -.409E-12   0.299E+00 0.104E+00 -.476E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60981      2.75416      4.92987         0.000087      0.002723     -0.002235
      1.61508     -1.00526     11.89652         0.000573      0.000828      0.001147
      2.01664     10.03803      4.98191         0.002290      0.000672     -0.001120
     -0.17236      6.50495     11.86855        -0.000872     -0.000192      0.001551
     10.92020      2.64652      4.97604         0.000232     -0.001792      0.001724
      8.94945     -1.00298     11.84963        -0.000581     -0.000097     -0.001308
      9.00479     10.07382      5.01907        -0.001344     -0.001159      0.000901
      7.11747      6.52878     11.79888        -0.000609     -0.000903      0.000085
     -0.10092      1.27872      1.86901         0.001406      0.001494      0.000598
     -2.08430     -2.46160      8.83731         0.000942      0.000875      0.002084
     -1.86264      8.61397      1.82819        -0.001073     -0.000168     -0.000697
     -3.85197      5.08305      8.78737         0.001636      0.000816      0.000593
      7.30419      1.25259      1.88935         0.001145      0.000089     -0.000056
      5.32960     -2.47728      8.89089        -0.001173     -0.000791     -0.000052
      5.47613      8.72814      1.87609         0.000488     -0.000907      0.000693
      3.47603      5.08397      8.79561        -0.000560     -0.000305      0.000408
      1.87247     -5.24827     12.33892         0.002918     -0.001288      0.000106
      2.03287      5.94631      5.46513         0.000194      0.001793      0.001134
      0.05407      2.30071     12.34113        -0.000712      0.000554     -0.000889
     11.16639     -1.59409      5.45670         0.000626     -0.000609     -0.001085
      9.17961     -5.23413     12.34154         0.001066     -0.001727     -0.000928
      9.35932      5.93338      5.45997         0.000807     -0.001783     -0.001390
      7.37722      2.28624     12.34006        -0.000139     -0.001057     -0.000322
     -0.29427      5.43645      1.40911        -0.000423     -0.000744     -0.000201
     -2.27795      1.81362      8.30085         0.001261     -0.000095      0.000129
     -2.11351     13.01733      1.36272        -0.000900      0.001998      0.000577
     -4.09487      9.30006      8.31361         0.000680      0.000093     -0.000147
      7.02278      5.43902      1.42475        -0.001167     -0.000677      0.001135
      5.04490      1.78341      8.30171        -0.000590     -0.000155     -0.000678
      5.22443     12.95661      1.41589        -0.001849     -0.001264      0.000357
      3.23973      9.32218      8.29448        -0.001294     -0.001693      0.000043
      3.83248      5.41030      1.16457        -0.000647     -0.001936     -0.000353
      1.84797      1.77290      8.05184        -0.000142      0.000679     -0.001713
      2.02321     12.90150      1.17897        -0.000240     -0.001082      0.002249
      0.03791      9.30408      8.02248        -0.002322      0.003110     -0.003871
     11.15886      5.38612      1.17373        -0.000150     -0.000406      0.000856
      9.18568      1.74416      8.06408         0.001283      0.000612     -0.000284
      9.34125     12.91157      1.16866         0.001647     -0.002111     -0.000175
      7.36620      9.24658      8.07437        -0.001301     -0.002486      0.002574
     -0.32078     -1.49555      5.75690        -0.001100      0.001482     -0.001505
     -2.27332     -5.17067     12.56374         0.001577      0.002777     -0.001999
     -2.09501      5.97840      5.70548        -0.000796      0.000754     -0.001642
     -4.07736      2.33378     12.58183         0.001343      0.001285     -0.002188
      7.12681     -1.53738      5.71521         0.001763     -0.000468      0.000402
      5.05527     -5.18164     12.58459         0.002965      0.002135     -0.000034
      5.22895      5.98340      5.71587         0.001744     -0.004158     -0.000251
      3.24597      2.34347     12.58564        -0.000960      0.001406      0.001411
      3.78593      2.45182      1.03590         0.003198     -0.001554     -0.002218
      1.71819     -1.22472      8.03807        -0.004956      0.002102     -0.002186
      1.96604      9.92956      1.07395         0.001762     -0.002563     -0.006744
     -0.02101      6.30070      7.94933        -0.002086     -0.001182     -0.002587
     11.10509      2.40664      1.07903         0.001074      0.003578      0.001007
      9.16137     -1.23787      7.97609         0.001817     -0.001610     -0.000356
      9.30641      9.92716      1.07614         0.001385     -0.000727     -0.000327
      7.31708      6.27017      7.95603         0.002752     -0.003337     -0.000543
     -0.23093      1.47300      5.80918        -0.002905     -0.002576      0.001703
     -2.21773     -2.19330     12.67189        -0.000476      0.001185      0.000452
     -2.05963      8.95243      5.82032        -0.002510      0.003683      0.000011
     -4.01528      5.31231     12.67316        -0.002559      0.001844     -0.000510
      7.08792      1.44182      5.81589        -0.002463     -0.005091      0.003190
      5.09898     -2.20243     12.69073         0.000690     -0.001702     -0.000449
      5.29914      8.96286      5.81102         0.004424      0.000654     -0.002124
      3.29201      5.32355     12.67520        -0.000752     -0.000587      0.003956
      3.62584     -0.15258      2.66312        -0.000085      0.003423      0.006318
      1.63633     -3.85012      9.63381        -0.000888      0.003735      0.003920
      1.82854      7.31710      2.73497        -0.000240     -0.001318      0.001043
     -0.14871      3.69730      9.61890         0.000587      0.000530     -0.001040
     10.95380     -0.20605      2.74327        -0.001764      0.000398      0.002722
      8.97533     -3.85362      9.63003         0.000425     -0.002643      0.000591
      9.16370      7.31267      2.73888        -0.000688     -0.003279     -0.000834
      7.18074      3.65774      9.62302         0.001033     -0.002658      0.000885
     -0.09070      4.07036      4.13343        -0.000029      0.001162      0.001216
     -2.07340      0.42293     11.01482         0.001086      0.000935      0.001128
     -2.06757     11.52696      4.10184         0.001154      0.003298      0.001765
     -3.87198      7.92574     11.02147         0.001247      0.000242     -0.001009
      7.22216      4.05836      4.14838        -0.000094     -0.001610      0.001498
      5.23899      0.41335     11.02388        -0.001734      0.001058      0.000886
      5.47970     11.56251      4.12168         0.000791     -0.000773     -0.000364
      3.44829      7.93633     11.01177         0.000367     -0.000600     -0.000665
     -1.82172     -1.98507      5.84059        -0.000294     -0.001264     -0.005360
     -3.79789     -5.61632     12.71003         0.001015     -0.000914     -0.000081
     -3.62188      5.54538      5.83372        -0.000485     -0.001171     -0.000214
     -5.60473      1.89516     12.71910        -0.001921     -0.000289     -0.001425
      5.60356     -2.03401      5.86104        -0.000455      0.003303     -0.001691
      3.53453     -5.64022     12.72744         0.003700     -0.000936     -0.004062
      3.69850      5.55188      5.84961         0.001101      0.002246      0.000417
      1.71888      1.90689     12.73562        -0.001496      0.000070      0.001996
      5.35996      5.84926      1.03661        -0.000686     -0.000481      0.001398
      3.38113      2.18079      7.91327         0.000713      0.001092     -0.002732
      3.54790     13.34296      1.06309        -0.002121     -0.000192      0.001187
      1.57308      9.71648      7.88505         0.000197     -0.000364      0.000452
     12.68687      5.82859      1.03270        -0.001094      0.000456     -0.000788
     10.70616      2.19833      7.90676         0.002572      0.000788     -0.001183
     10.86885     13.35891      1.02891        -0.001209      0.000647     -0.001245
      8.89119      9.69118      7.93371         0.000140     -0.002790      0.003283
      3.92994      1.38917      2.25485         0.004423     -0.001283     -0.000834
      1.82949     -2.25512      9.27308        -0.003565      0.002718     -0.000059
      2.09112      8.88524      2.31268         0.000021     -0.002402     -0.001353
      0.10318      5.27200      9.20159        -0.001050      0.002077     -0.002210
     11.21924      1.35965      2.31733         0.003231     -0.000120     -0.001153
      9.27016     -2.29053      9.20682         0.002857     -0.005093     -0.000870
      9.42442      8.88219      2.31600         0.000336     -0.000856      0.000247
      7.44893      5.22019      9.18704         0.002224     -0.003164      0.000767
     -0.35209      2.50380      4.56300        -0.000505      0.002246      0.000180
     -2.33907     -1.14458     11.43796        -0.000045      0.000863      0.000711
     -2.23405     10.00140      4.56088        -0.000041     -0.001393     -0.001062
     -4.14346      6.36125     11.44484         0.000025      0.001770      0.000802
      6.95876      2.49184      4.58346        -0.000407      0.000378      0.000126
      4.97573     -1.15203     11.45669        -0.004056      0.000947      0.002226
      5.18606     10.00559      4.56615        -0.000668     -0.002420      0.001392
      3.18113      6.37010     11.43724        -0.002147      0.001601      0.001582
      5.05034      2.38001      0.08984         0.002880      0.001490     -0.002072
      2.98181     -1.40690      7.07253        -0.005106     -0.000112     -0.002895
      3.22400      9.87445      0.11085        -0.004184      0.002559     -0.000588
      1.23892      6.22416      6.98834         0.000087      0.004230     -0.000746
     12.36847      2.32162      0.12145         0.001420      0.000522     -0.000753
     10.40366     -1.33131      6.99637         0.003950     -0.000421      0.000423
     10.57452      9.84795      0.12442        -0.000299     -0.001430      0.000771
      8.57163      6.21116      6.98718        -0.001302     -0.003084      0.001456
     -1.48597      1.54556      6.77214        -0.001145     -0.000789      0.000681
     -3.47372     -2.12282     13.63859         0.000408     -0.001479     -0.001050
     -3.31191      9.03705      6.77665        -0.002002      0.001880     -0.000660
     -5.27941      5.38473     13.63245        -0.001430      0.003285      0.000643
      5.81348      1.47400      6.76432        -0.000342     -0.001743     -0.000265
      3.84197     -2.13447     13.65469        -0.000029     -0.002408      0.001651
      4.02979      9.05899      6.76070        -0.000089      0.000052      0.002329
      2.02927      5.40581     13.63376        -0.003830      0.000274      0.002084
      4.83623     -1.09508      2.13402        -0.001994     -0.002374      0.003405
      2.88560     -4.65831      8.95803         0.001207      0.003603     -0.002114
      3.06000      6.45620      2.11077        -0.003337     -0.003667      0.002621
      1.08622      2.84292      8.97791         0.001756      0.003475     -0.002915
     12.18481     -1.07777      2.12403        -0.000190     -0.003322      0.000855
     10.19725     -4.73989      9.01639        -0.002803     -0.004587      0.003419
     10.39943      6.44672      2.11925         0.000533     -0.001462      0.000357
      8.41622      2.78353      9.01911         0.001430     -0.002770      0.003325
     -1.32134      4.94109      4.75207         0.000067      0.001729     -0.001992
     -3.30792      1.28375     11.64009         0.000117      0.003129     -0.002285
      0.50477     -2.55287      4.83289         0.001475      0.002504      0.002993
     -5.10142      8.80747     11.62978         0.000522      0.001029     -0.004030
      5.98846      4.92510      4.77078        -0.000070     -0.000788      0.001913
      4.00993      1.28881     11.63977        -0.002456      0.001760     -0.000573
      4.27849     12.46129      4.75732        -0.001555      0.000284      0.000831
      2.22453      8.81129     11.63496         0.007109      0.001181     -0.003367
      3.65779     -0.15409      4.27743        -0.000710      0.002273     -0.002491
      1.75034     -3.92387     11.22123         0.003256      0.000801     -0.002638
      1.91730      7.27487      4.33523         0.000471      0.001549     -0.000022
     -0.05582      3.63292     11.21557         0.002248      0.002427     -0.001239
     11.03454     -0.26040      4.34214        -0.000853     -0.000087      0.001039
      9.04319     -3.89775     11.22733        -0.000931     -0.001474      0.000402
      9.24537      7.26751      4.33829        -0.001564     -0.001228     -0.000062
      7.24962      3.62048     11.22206        -0.004185     -0.000429      0.000949
     -0.17102      4.10924      2.53526         0.001258     -0.000407     -0.000057
     -2.15421      0.47747      9.41693         0.001513      0.001735     -0.000843
     -1.95909     11.69578      2.54257         0.000947      0.003030     -0.000159
     -3.95102      7.96657      9.42316         0.004209     -0.001266     -0.001247
      7.13402      4.10637      2.55014        -0.000300     -0.000619      0.000452
      5.15387      0.44973      9.42349        -0.001743      0.000282      0.000382
      5.37499     11.61315      2.52710         0.000025      0.000138      0.000584
      3.35820      7.99093      9.41301        -0.000321     -0.002668     -0.001697
      3.66910      3.90407      1.75375         0.001408     -0.000512      0.000250
      1.66815      0.26831      8.65505        -0.001153      0.002623     -0.001930
      1.84280     11.39880      1.77291        -0.000961     -0.000624      0.002568
     -0.15287      7.79481      8.58834        -0.003664     -0.000683     -0.000676
     11.00222      3.87970      1.76379         0.001657     -0.001157      0.001368
      9.05376      0.23396      8.65451         0.002089     -0.001579     -0.002215
      9.21064     11.40303      1.76185         0.002173     -0.001877      0.000912
      7.20368      7.73801      8.65337         0.000262     -0.002334      0.000603
     -0.12579     -0.01394      5.14169        -0.001124      0.002135     -0.002860
     -2.11390     -3.66257     11.97523         0.001931      0.000212     -0.001411
     -1.92278      7.49665      5.12912        -0.002261      0.002572     -0.001000
     -3.90575      3.84075     11.99560        -0.003330      0.002024      0.000635
      7.21286     -0.03094      5.12278         0.002605     -0.000252      0.003045
      5.20491     -3.67239     11.99630         0.000944      0.001293     -0.001097
      5.39617      7.49104      5.12981         0.004493     -0.000198      0.001284
      3.40408      3.85005     11.99486        -0.002318      0.000956      0.001897
      1.31448      4.53842      4.72690        -0.000408      0.001335      0.001938
     -0.67024      0.89167     11.61167         0.001051      0.001571      0.000720
     -0.49629     11.95582      4.61677         0.001745     -0.000091      0.000382
     -2.46511      8.37978     11.62093         0.000821      0.001471      0.001596
      8.62942      4.52554      4.73492         0.001968     -0.001735     -0.000357
      6.64747      0.88033     11.60974        -0.002164     -0.000464     -0.000909
      6.88880     12.01421      4.71511         0.000188     -0.001531     -0.000750
      4.85853      8.39617     11.59999         0.003288     -0.002778     -0.001957
      2.21380     -0.62419      2.10038        -0.001460      0.003130     -0.003906
      0.24040     -4.33009      9.03345        -0.000629     -0.000044     -0.000929
      0.42048      6.84883      2.14870        -0.001474     -0.001144      0.001623
     -1.55322      3.22371      9.02932         0.002000     -0.000977      0.002530
      9.54747     -0.67345      2.15330         0.000073     -0.000202      0.001164
      7.56683     -4.30283      9.02421        -0.004384     -0.002581      0.002026
      7.75742      6.84510      2.15130        -0.000301      0.000138     -0.001046
      5.78075      3.18882      9.01794         0.002073      0.000275     -0.001672
      1.17440      1.77156      6.56926        -0.001120      0.000245     -0.001864
     -0.81812     -1.88277     13.44262         0.000026     -0.000256      0.000607
     -0.65841      9.36328      6.53634        -0.001383      0.002885      0.000030
     -2.62656      5.62958     13.45935        -0.002582     -0.000644      0.002844
      8.47707      1.75542      6.59541        -0.000743      0.003234      0.003132
      6.50071     -1.89542     13.45656        -0.000715      0.000081      0.000984
      6.69073      9.27210      6.58902        -0.000529      0.001409      0.000174
      4.68781      5.63003     13.45293        -0.003181     -0.000215      0.002044
      2.38488      2.12611      0.28315         0.003237      0.000937     -0.002787
      0.34006     -1.52878      7.23809        -0.001916      0.006323      0.002653
      0.56596      9.61540      0.30888        -0.001546     -0.000010     -0.000551
     -1.41541      5.96221      7.18318        -0.000383      0.000705     -0.001797
      9.70802      2.10403      0.30543         0.002339      0.000238     -0.001303
      7.76639     -1.54548      7.20147         0.002420     -0.005273      0.000612
      7.90972      9.62653      0.30284        -0.000219     -0.000253     -0.000896
      5.91415      5.96146      7.19258         0.000990     -0.003079      0.001645
      3.91468     -1.43747      5.52239        -0.001546      0.001884     -0.000574
 -----------------------------------------------------------------------------------
    total drift:                                0.030427     -0.036587     -0.045839


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.78332130 eV

  energy  without entropy=    -2095.78332130  energy(sigma->0) =    -2095.78332130

 d Force = 0.3670671E-04[ 0.187E-04, 0.547E-04]  d Energy = 0.3684249E-04-0.136E-06
 d Force =-0.6922062E-01[-0.693E-01,-0.692E-01]  d Ewald  =-0.6922039E-01-0.230E-06


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


    POTLOK:  cpu time      2.8530: real time      2.8651


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.105E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2085
 eigenvalue spectrum of G is  0.1748  4.2421


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   4386.7068: real time   4437.5404
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.095
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.036   6.115
    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   6.103
   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   6.096
   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   0.900
   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        0.423   0.468   0.000   0.892
   25        0.423   0.467   0.000   0.891
   26        0.423   0.470   0.000   0.894
   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   1.024   0.000   1.688
   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   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.665   1.030   0.000   1.695
   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        0.667   1.032   0.000   1.700
   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   1.701
   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   1.031   0.000   1.698
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.692
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.690
   58        0.666   1.025   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        0.669   1.035   0.000   1.704
   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   1.689
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.026   0.000   1.693
   74        0.672   1.044   0.000   1.716
   75        0.667   1.026   0.000   1.694
   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   3.703   0.000   5.262
   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        1.562   3.644   0.000   5.206
   85        1.557   3.699   0.000   5.256
   86        1.557   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        1.556   3.702   0.000   5.258
   95        1.557   3.699   0.000   5.256
   96        1.559   3.739   0.000   5.299
   97        1.559   3.733   0.000   5.292
   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   3.727   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        1.559   3.733   0.000   5.291
  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        1.561   3.650   0.000   5.211
  114        1.557   3.700   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   3.697   0.000   5.255
  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   3.745   0.000   5.301
  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   3.759   0.000   5.315
  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        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.564   3.636   0.000   5.200
  145        1.561   3.693   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   5.245
  152        1.559   3.688   0.000   5.247
  153        1.559   3.686   0.000   5.245
  154        1.565   3.666   0.000   5.230
  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   3.687   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   5.286
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  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        1.598   3.352   0.000   4.950
  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   5.254
  183        1.559   3.694   0.000   5.253
  184        1.560   3.697   0.000   5.257
  185        1.560   3.695   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   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.723   0.000   5.282
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.294
  200        1.560   3.733   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   3.737   0.000   5.298
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.440   0.674   5.768   6.882
--------------------------------------------------
tot        238.816 628.483   6.278 873.577



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.001
   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   0.008
   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        0.005   0.013   0.000   0.018
   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        0.009   0.137   0.000   0.145
   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  -0.010   0.000  -0.010
  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        0.009   0.128   0.000   0.137
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.006   0.000  -0.006
  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        0.008   0.143   0.000   0.151
  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  -0.081   0.000  -0.083
  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   0.002   0.000   0.002
  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       -0.008  -0.658   0.000  -0.666
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  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        0.022   0.067   4.171   4.261
--------------------------------------------------
tot          0.055  -0.237   4.171   3.989


 total amount of memory used by VASP MPI-rank0   679502. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     548364. kBytes
   fftplans  :       3797. kBytes
   grid      :       9406. kBytes
   one-center:        279. kBytes
   HF        :        259. kBytes
   wavefun   :      56652. kBytes
   fock_wrk  :      30745. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    50557.195
                            User time (sec):    50501.908
                          System time (sec):       55.287
                         Elapsed time (sec):    51108.104
  
                   Maximum memory used (kb):      735992.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      9278943
                          Major page faults:          327
                 Voluntary context switches:       175443
