 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.07.31  09:53:30
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


 INCAR:
   ALGO = All
   PREC = Normal
   LREAL = Auto
   EDIFF = 1e-06
   ENCUT = 520
   LASPH = .TRUE
   NELM = 100
   ISIF = 2
   IBRION = 1
   EDIFFG = -0.01
   NSW = 150
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   LWAVE = .True
   LCHARG = .True
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   MAGMOM = 86*0 2 120*0.0 5
   NUPDOWN = 7

 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  0.429  0.351  0.360- 144 2.89 176 2.97  96 3.00  89 3.01  86 3.04 192 3.06 124 3.09 140 3.33
                           108 3.40 160 3.43  64 3.62  33 3.68  18 3.68  29 3.74  46 3.80  60 3.80
   2  0.425  0.337  0.865- 145 2.77  97 2.83  88 2.92 193 2.93 125 2.98 177 3.12  87 3.30 109 3.41
                            65 3.46 141 3.48  32 3.55 161 3.57  28 3.65  61 3.73  49 3.89  57 3.99
   3  0.431  0.852  0.362- 178 2.91  91 2.95  84 2.96 146 2.96  98 2.99 194 3.04 126 3.06 110 3.42
                           142 3.42 162 3.46  35 3.62  66 3.63 208 3.67  31 3.70  62 3.79  44 3.81
   4  0.430  0.854  0.860- 179 2.92  99 2.96  85 2.97 147 2.97  90 3.01 195 3.06 127 3.11 143 3.31
                           111 3.38 163 3.44  17 3.60  67 3.64  34 3.68  45 3.75  30 3.76  63 3.79
   5  0.930  0.352  0.362- 100 2.96 180 2.97 148 2.97  93 2.98  82 3.02 120 3.05 196 3.06 136 3.33
                           104 3.41 164 3.45  68 3.62  37 3.66  22 3.67  25 3.70  56 3.78  42 3.79
   6  0.930  0.349  0.862- 149 2.92 101 2.96  92 2.97 121 3.04 197 3.04  83 3.05 181 3.06 137 3.37
                           105 3.41 165 3.45  69 3.59  36 3.64  24 3.70  23 3.71  57 3.76  43 3.82
   7  0.932  0.852  0.364- 182 2.92 150 2.96  95 2.97 102 2.99  80 3.02 122 3.03 198 3.05 106 3.32
                           138 3.37 166 3.49  70 3.63  39 3.65  20 3.66  27 3.68  58 3.73  40 3.81
   8  0.932  0.852  0.860- 103 2.97 151 2.98 183 2.98  94 3.00  81 3.01 123 3.08 199 3.09 139 3.30
                           107 3.35 167 3.39  71 3.63  21 3.67  38 3.69  26 3.72  41 3.77  59 3.77
   9  0.071  0.149  0.138- 104 2.96 152 2.96 184 2.98  81 3.00  94 3.03 200 3.04 116 3.06 132 3.32
                           100 3.42 168 3.45  72 3.62  41 3.66  26 3.69  21 3.72  52 3.78  38 3.78
  10  0.070  0.146  0.637- 185 2.96  80 2.98 105 2.99 153 3.00  95 3.01 117 3.02 201 3.04 133 3.34
                           101 3.37 169 3.44  73 3.63  40 3.66  27 3.67  20 3.70  53 3.73  39 3.78
  11  0.071  0.647  0.140- 186 2.94 106 2.95 154 2.97  92 3.01  83 3.02 118 3.09 202 3.09 134 3.32
                           170 3.40 102 3.41  74 3.59  24 3.65  43 3.69  23 3.74  54 3.77  36 3.78
  12  0.069  0.649  0.637- 155 2.93  82 2.97 107 2.98 187 2.98  93 3.01 119 3.04 203 3.05 135 3.36
                           103 3.39 171 3.46  75 3.61  42 3.65  25 3.68  22 3.69  55 3.76  37 3.79
  13  0.571  0.149  0.140- 156 2.96 108 2.97 188 2.98  85 3.00  90 3.04 204 3.05 112 3.13 128 3.32
                            96 3.37 172 3.43  76 3.61  45 3.67  30 3.69  17 3.74  34 3.79  48 3.81
  14  0.570  0.147  0.636-  84 2.92 189 2.95 157 2.97 113 2.98  91 3.01 109 3.01 205 3.08 129 3.29
                           173 3.48  97 3.52  77 3.62  31 3.64  44 3.66 208 3.68  35 3.77  49 3.82
  15  0.570  0.646  0.162- 110 2.79 190 2.89  88 2.94 174 3.05 158 3.09 130 3.11 114 3.28  98 3.29
                            87 3.37 206 3.37  28 3.59  78 3.59  62 3.62  32 3.65  66 3.79  50 3.86
  16  0.570  0.650  0.636-  86 2.94 159 2.94 191 3.00 111 3.00 207 3.01 115 3.05  89 3.06 131 3.33
                            99 3.42 175 3.47  46 3.61  79 3.62  18 3.68  29 3.70  51 3.79  33 3.82
  17  0.391  0.086  0.897- 112 1.74 145 1.74 179 1.74  85 1.75  65 3.07  75 3.13  45 3.20  48 3.23
                             4 3.60  13 3.74   2 4.03
  18  0.391  0.589  0.397- 115 1.74 176 1.74 146 1.75  86 1.76  66 3.05  72 3.13  46 3.21  51 3.24
                            16 3.68   1 3.68   3 4.25
  19  0.379  0.590  0.893- 114 1.71 147 1.71 177 1.71  87 1.96  67 3.03  73 3.05  50 3.18   2 4.00
                            15 4.16   4 4.25
  20  0.893  0.087  0.397- 117 1.74 148 1.75 182 1.75  80 1.75  68 3.05  78 3.11  40 3.19  53 3.24
                             7 3.66  10 3.70   5 4.28
  21  0.891  0.088  0.897- 116 1.74 183 1.75 149 1.75  81 1.75  69 3.05  79 3.12  41 3.20  52 3.24
                             8 3.67   9 3.72   6 4.22
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.05  76 3.13  42 3.20  55 3.24
                             5 3.67  12 3.69   7 4.25
  23  0.892  0.588  0.898- 151 1.74 118 1.74 181 1.75  83 1.75  71 3.05  77 3.17  43 3.20  54 3.25
                             6 3.71  11 3.74   8 4.28
  24  0.109  0.412  0.103- 152 1.74 121 1.74 186 1.75  92 1.76  72 3.06  66 3.13  36 3.20  57 3.24
                            11 3.65   6 3.70   9 4.26
  25  0.108  0.413  0.602- 120 1.74 187 1.75 153 1.75  93 1.75  73 3.06  67 3.14  37 3.19  56 3.24
                            12 3.68   5 3.70  10 4.30
  26  0.108  0.911  0.102- 123 1.74 184 1.74 154 1.75  94 1.75  74 3.06  64 3.14  38 3.19  59 3.24
                             9 3.69   8 3.72  11 4.29
  27  0.108  0.910  0.603- 122 1.74 185 1.74 155 1.74  95 1.75  75 3.05  65 3.13  39 3.20  58 3.24
                            10 3.67   7 3.68  12 4.22
  28  0.609  0.412  0.104- 125 1.74 156 1.74 190 1.75  88 1.76  76 3.05  70 3.13  32 3.21  61 3.24
                            15 3.59   2 3.65  13 4.26
  29  0.608  0.412  0.603- 124 1.74 191 1.74  89 1.75 157 1.75  77 3.06  71 3.13  33 3.21  60 3.24
                            16 3.70   1 3.74  14 4.27
  30  0.609  0.911  0.103- 188 1.74 158 1.75 127 1.75  90 1.75  78 3.04  68 3.14  34 3.21  63 3.23
                            13 3.69   4 3.76
  31  0.608  0.913  0.603- 126 1.74 189 1.75 159 1.75  91 1.76  79 3.05  69 3.14  35 3.21  62 3.24
                            14 3.64   3 3.70  16 4.23
  32  0.383  0.400  0.086-  88 1.60 130 1.61 160 1.62 193 1.63  48 2.97  57 3.08  28 3.21   2 3.55
                            15 3.65
  33  0.383  0.402  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 2.98  56 3.08  29 3.21   1 3.68
                            16 3.82
  34  0.383  0.900  0.085-  90 1.59 128 1.61 162 1.63 195 1.63  50 2.98  59 3.08  30 3.21   4 3.68
                            13 3.79
  35  0.382  0.901  0.583-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.98  58 3.08  31 3.21   3 3.62
                            14 3.77
  36  0.883  0.400  0.086-  92 1.60 134 1.61 164 1.62 197 1.63  52 2.99  61 3.08  24 3.20   6 3.64
                            11 3.78
  37  0.884  0.401  0.586-  93 1.60 135 1.61 165 1.63 196 1.63  53 2.99  60 3.09  25 3.19   5 3.66
                            12 3.79
  38  0.884  0.902  0.086-  94 1.59 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.19   8 3.69
                             9 3.78
  39  0.883  0.900  0.587-  95 1.59 133 1.61 167 1.63 198 1.63  55 2.98  62 3.08  27 3.20   7 3.65
                            10 3.78
  40  0.118  0.101  0.415-  80 1.59 138 1.61 168 1.63 201 1.63  56 2.98  49 3.09  20 3.19  10 3.66
                             7 3.81
  41  0.116  0.100  0.913-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.98  48 3.07  21 3.20   9 3.66
                             8 3.77
  42  0.116  0.599  0.414-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.65
                             5 3.79
  43  0.117  0.599  0.914-  83 1.60 137 1.61 171 1.62 202 1.63  59 2.98  50 3.09  23 3.20  11 3.69
                             6 3.82
  44  0.622  0.099  0.415-  84 1.59 142 1.61 205 1.62 172 1.63  60 2.99  53 3.07  14 3.66   3 3.81

  45  0.617  0.100  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.20  13 3.67
                             4 3.75
  46  0.617  0.600  0.415-  86 1.59 140 1.61 207 1.63 174 1.63  62 2.98  55 3.08  18 3.21  16 3.61
                             1 3.80  15 4.30
  47  0.629  0.604  0.913- 141 1.58 175 1.59 206 1.59  87 1.74  63 2.96  54 3.03  77 3.14  15 4.14
                             2 4.15
  48  0.327  0.199  0.076- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.97  41 3.07  64 3.09  17 3.23
                            13 3.81   1 3.92   9 4.10
  49  0.327  0.202  0.583- 113 1.59 201 1.62  97 1.62 161 1.63  33 2.98  65 3.08  40 3.09  14 3.82
                             2 3.89  10 4.05
  50  0.328  0.699  0.079- 114 1.60  98 1.62 162 1.62 202 1.62  34 2.98  43 3.09  66 3.10  19 3.18
                            15 3.86   3 3.91  11 4.12
  51  0.327  0.700  0.577- 115 1.59 203 1.62 163 1.63  99 1.63  35 2.98  42 3.08  67 3.09  18 3.24
                            16 3.79   4 3.91  12 4.11
  52  0.828  0.198  0.078- 116 1.59 100 1.62 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.24
                             9 3.78   5 3.91  13 4.10
  53  0.832  0.199  0.579- 117 1.59 205 1.62 101 1.62 165 1.63  37 2.99  44 3.07  69 3.10  20 3.24
                            10 3.73   6 3.91  14 4.14
  54  0.831  0.701  0.081- 118 1.58 102 1.62 166 1.62 206 1.65  38 2.99  47 3.03  70 3.11  23 3.25
                            11 3.77   7 3.91
  55  0.828  0.698  0.579- 119 1.59 103 1.62 167 1.63 207 1.63  39 2.98  46 3.08  71 3.11  22 3.24
                            12 3.76   8 3.88  16 4.07
  56  0.172  0.302  0.421- 120 1.59 104 1.62 168 1.63 192 1.63  40 2.98  33 3.08  72 3.10  25 3.24
                             5 3.78   9 3.91   1 4.10
  57  0.172  0.302  0.921- 121 1.59 169 1.63 105 1.63 193 1.63  41 2.98  32 3.08  73 3.10  24 3.24
                             6 3.76  10 3.93   2 3.99
  58  0.170  0.801  0.421- 122 1.59 106 1.63 194 1.63 170 1.63  42 2.98  35 3.08  74 3.09  27 3.24
                             7 3.73  11 3.87   3 4.13
  59  0.172  0.801  0.922- 123 1.58 107 1.62 195 1.63 171 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.77  12 3.92   4 4.12
  60  0.673  0.302  0.423- 124 1.59 108 1.63 196 1.63 172 1.63  44 2.99  37 3.09  76 3.10  29 3.24
                             1 3.80  13 3.90   5 4.10
  61  0.672  0.302  0.923- 125 1.59 173 1.62 197 1.62 109 1.63  45 2.98  36 3.08  77 3.10  28 3.24
                             2 3.73  14 3.95   6 4.10
  62  0.673  0.802  0.423- 126 1.58 198 1.62 110 1.63 174 1.63  46 2.98  39 3.08  78 3.11  31 3.24
                            15 3.62   3 3.79   7 4.10
  63  0.673  0.805  0.922- 127 1.58 111 1.62 199 1.62 175 1.65  47 2.96  38 3.08  79 3.09  30 3.23
                             4 3.79  16 3.96   8 4.12
  64  0.322  0.083  0.196- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.09 208 3.12  26 3.14   1 3.62
                            13 3.97   9 4.03
  65  0.321  0.083  0.699- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.07  49 3.08  27 3.13   2 3.46
                            10 4.01  14 4.02
  66  0.322  0.584  0.199- 186 1.59 146 1.60 130 1.63  98 1.65  18 3.05  50 3.10  24 3.13   3 3.63
                            15 3.79  11 4.02
  67  0.322  0.585  0.697- 187 1.59 147 1.61 131 1.63  99 1.64  19 3.03  51 3.09  25 3.14   4 3.64
                            16 4.00  12 4.04
  68  0.823  0.084  0.200- 188 1.60 148 1.60 132 1.63 100 1.64  20 3.05  52 3.10  30 3.14   5 3.62
                             9 4.00  13 4.03
  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 3.14   6 3.59
                            10 3.99  14 4.04
  70  0.822  0.583  0.200- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.05  54 3.11  28 3.13   7 3.63
                            11 3.99  15 3.99
  71  0.822  0.583  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.11  29 3.13   8 3.63
                            12 4.00  16 4.06
  72  0.178  0.417  0.300- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.06  56 3.10  18 3.13   9 3.62
                             5 4.00   1 4.03
  73  0.176  0.415  0.799- 153 1.59 177 1.61 137 1.63 105 1.64  19 3.05  25 3.06  57 3.10  10 3.63
                             6 4.00   2 4.12
  74  0.174  0.914  0.299- 178 1.60 154 1.60 138 1.63 106 1.64  26 3.06  58 3.09  11 3.59   7 3.96
                             3 4.07
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.94   4 4.01
  76  0.678  0.416  0.301- 180 1.59 156 1.60 140 1.63 108 1.64  28 3.05  60 3.10  22 3.13  13 3.61
                             1 3.99   5 4.04
  77  0.676  0.414  0.800- 181 1.59 157 1.59 109 1.63 141 1.67  29 3.06  61 3.10  47 3.14  23 3.17
                            14 3.62   6 4.07   2 4.11
  78  0.681  0.916  0.300- 182 1.60 158 1.60 142 1.62 110 1.65  30 3.04  62 3.11  20 3.11  15 3.59
                             7 4.01   3 4.04
  79  0.677  0.918  0.800- 183 1.59 159 1.60 143 1.63 111 1.65  31 3.05  63 3.09  21 3.12  16 3.62
                             4 3.98   8 4.07
  80  0.011  0.075  0.424-  40 1.59  20 1.75  10 2.98   7 3.02
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 3.00   8 3.01
  82  0.009  0.575  0.425-  42 1.59  22 1.75  12 2.97   5 3.02
  83  0.010  0.574  0.924-  43 1.60  23 1.75  11 3.02   6 3.05
  84  0.516  0.071  0.427-  44 1.59 208 1.87  14 2.92   3 2.96
  85  0.509  0.074  0.925-  45 1.60  17 1.75   4 2.97  13 3.00
  86  0.510  0.576  0.425-  46 1.59  18 1.76  16 2.94   1 3.04
  87  0.512  0.578  0.924-  47 1.74  19 1.96   2 3.30  15 3.37
  88  0.491  0.425  0.076-  32 1.60  28 1.76   2 2.92  15 2.94
  89  0.490  0.425  0.576-  33 1.59  29 1.75   1 3.01  16 3.06
  90  0.491  0.924  0.075-  34 1.59  30 1.75   4 3.01  13 3.04
  91  0.489  0.925  0.573-  35 1.60  31 1.76   3 2.95  14 3.01
  92  0.990  0.425  0.075-  36 1.60  24 1.76   6 2.97  11 3.01
  93  0.991  0.427  0.576-  37 1.60  25 1.75   5 2.98  12 3.01
  94  0.991  0.925  0.074-  38 1.59  26 1.75   8 3.00   9 3.03
  95  0.990  0.924  0.577-  39 1.59  27 1.75   7 2.97  10 3.01
  96  0.354  0.171  0.164-  48 1.62  64 1.64   1 3.00  13 3.37
  97  0.350  0.177  0.673-  49 1.62  65 1.64   2 2.83  14 3.52
  98  0.355  0.672  0.168-  50 1.62  66 1.65   3 2.99  15 3.29
  99  0.354  0.675  0.668-  51 1.63  67 1.64   4 2.96  16 3.42
 100  0.853  0.173  0.169-  52 1.62  68 1.64   5 2.96   9 3.42
 101  0.857  0.172  0.669-  53 1.62  69 1.65   6 2.96  10 3.37
 102  0.854  0.673  0.169-  54 1.62  70 1.65   7 2.99  11 3.41
 103  0.854  0.671  0.668-  55 1.62  71 1.64   8 2.97  12 3.39
 104  0.147  0.328  0.331-  56 1.62  72 1.64   9 2.96   5 3.41
 105  0.147  0.327  0.831-  57 1.63  73 1.64  10 2.99   6 3.41
 106  0.140  0.826  0.331-  58 1.63  74 1.64  11 2.95   7 3.32
 107  0.145  0.827  0.832-  59 1.62  75 1.64  12 2.98   8 3.35
 108  0.646  0.328  0.333-  60 1.63  76 1.64  13 2.97   1 3.40
 109  0.644  0.328  0.832-  61 1.63  77 1.63  14 3.01   2 3.41
 110  0.648  0.828  0.333-  62 1.63  78 1.65  15 2.79   3 3.42
 111  0.645  0.829  0.832-  63 1.62  79 1.65  16 3.00   4 3.38
 112  0.385  0.162  0.006-  48 1.58  17 1.74  13 3.13
 113  0.389  0.163  0.518-  49 1.59 208 1.85  14 2.98
 114  0.388  0.661  0.009-  50 1.60  19 1.71  15 3.28
 115  0.386  0.662  0.508-  51 1.59  18 1.74  16 3.05
 116  0.885  0.158  0.009-  52 1.59  21 1.74   9 3.06
 117  0.889  0.158  0.509-  53 1.59  20 1.74  10 3.02
 118  0.886  0.660  0.009-  54 1.58  23 1.74  11 3.09
 119  0.885  0.659  0.509-  55 1.59  22 1.74  12 3.04
 120  0.114  0.341  0.491-  56 1.59  25 1.74   5 3.05
 121  0.114  0.341  0.991-  57 1.59  24 1.74   6 3.04
 122  0.113  0.838  0.492-  58 1.59  27 1.74   7 3.03
 123  0.114  0.838  0.992-  59 1.58  26 1.74   8 3.08
 124  0.614  0.340  0.492-  60 1.59  29 1.74   1 3.09
 125  0.614  0.341  0.992-  61 1.59  28 1.74   2 2.98
 126  0.614  0.841  0.492-  62 1.58  31 1.74   3 3.06
 127  0.613  0.837  0.991-  63 1.58  30 1.75   4 3.11
 128  0.375  0.003  0.154-  34 1.61  64 1.63  13 3.32
 129  0.374  0.006  0.651-  35 1.61  65 1.63  14 3.29
 130  0.375  0.504  0.155-  32 1.61  66 1.63  15 3.11
 131  0.376  0.507  0.655-  33 1.61  67 1.63  16 3.33
 132  0.876  0.005  0.155-  38 1.61  68 1.63   9 3.32
 133  0.875  0.003  0.656-  39 1.61  69 1.63  10 3.34
 134  0.874  0.504  0.155-  36 1.61  70 1.63  11 3.32
 135  0.874  0.503  0.656-  37 1.61  71 1.63  12 3.36
 136  0.125  0.496  0.345-  42 1.61  72 1.63   5 3.33
 137  0.127  0.496  0.845-  43 1.61  73 1.63   6 3.37
 138  0.128  0.998  0.346-  40 1.61  74 1.63   7 3.37
 139  0.125  0.996  0.845-  41 1.61  75 1.63   8 3.30
 140  0.625  0.497  0.346-  46 1.61  76 1.63   1 3.33
 141  0.620  0.494  0.844-  47 1.58  77 1.67   2 3.48
 142  0.632  0.998  0.345-  44 1.61  78 1.62   3 3.42
 143  0.626  0.998  0.845-  45 1.61  79 1.63   4 3.31
 144  0.372  0.141  0.313-  64 1.60 208 1.85   1 2.89
 145  0.372  0.134  0.815-  65 1.60  17 1.74   2 2.77
 146  0.373  0.638  0.315-  66 1.60  18 1.75   3 2.96
 147  0.372  0.639  0.814-  67 1.61  19 1.71   4 2.97
 148  0.872  0.136  0.316-  68 1.60  20 1.75   5 2.97
 149  0.872  0.138  0.816-  69 1.60  21 1.75   6 2.92
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.96
 151  0.873  0.637  0.816-  71 1.60  23 1.74   8 2.98
 152  0.128  0.364  0.184-  72 1.60  24 1.74   9 2.96
 153  0.127  0.363  0.683-  73 1.59  25 1.75  10 3.00
 154  0.124  0.861  0.183-  74 1.60  26 1.75  11 2.97
 155  0.127  0.861  0.685-  75 1.60  27 1.74  12 2.93
 156  0.627  0.363  0.185-  76 1.60  28 1.74  13 2.96
 157  0.626  0.362  0.684-  77 1.59  29 1.75  14 2.97
 158  0.629  0.861  0.184-  78 1.60  30 1.75  15 3.09
 159  0.626  0.864  0.684-  79 1.60  31 1.75  16 2.94
 160  0.363  0.321  0.128-  32 1.62  48 1.63   1 3.43
 161  0.362  0.324  0.630-  33 1.63  49 1.63   2 3.57
 162  0.364  0.820  0.128-  50 1.62  34 1.63   3 3.46
 163  0.362  0.822  0.627-  35 1.63  51 1.63   4 3.44
 164  0.864  0.320  0.127-  36 1.62  52 1.63   5 3.45
 165  0.868  0.321  0.629-  37 1.63  53 1.63   6 3.45
 166  0.865  0.822  0.128-  54 1.62  38 1.63   7 3.49
 167  0.864  0.820  0.630-  39 1.63  55 1.63   8 3.39
 168  0.137  0.180  0.372-  40 1.63  56 1.63   9 3.45
 169  0.136  0.180  0.871-  57 1.63  41 1.63  10 3.44
 170  0.135  0.679  0.371-  42 1.63  58 1.63  11 3.40
 171  0.137  0.679  0.872-  43 1.62  59 1.63  12 3.46
 172  0.637  0.180  0.373-  44 1.63  60 1.63  13 3.43
 173  0.636  0.180  0.873-  61 1.62  45 1.63  14 3.48
 174  0.636  0.680  0.372-  46 1.63  62 1.63  15 3.05
 175  0.639  0.681  0.871-  47 1.59  63 1.65  16 3.47
 176  0.298  0.469  0.344-  72 1.60  18 1.74   1 2.97
 177  0.298  0.468  0.842-  73 1.61  19 1.71   2 3.12
 178  0.295  0.960  0.340-  74 1.60 208 1.85   3 2.91
 179  0.298  0.967  0.845-  75 1.60  17 1.74   4 2.92
 180  0.798  0.468  0.344-  76 1.59  22 1.74   5 2.97
 181  0.795  0.471  0.846-  77 1.59  23 1.75   6 3.06
 182  0.802  0.966  0.343-  78 1.60  20 1.75   7 2.92
 183  0.798  0.968  0.843-  79 1.59  21 1.75   8 2.98
 184  0.202  0.030  0.154-  64 1.59  26 1.74   9 2.98
 185  0.201  0.030  0.656-  65 1.59  27 1.74  10 2.96
 186  0.202  0.532  0.156-  66 1.59  24 1.75  11 2.94
 187  0.202  0.532  0.656-  67 1.59  25 1.75  12 2.98
 188  0.702  0.030  0.156-  68 1.60  30 1.74  13 2.98
 189  0.702  0.032  0.656-  69 1.60  31 1.75  14 2.95
 190  0.702  0.532  0.157-  70 1.60  28 1.75  15 2.89
 191  0.702  0.532  0.658-  71 1.60  29 1.74  16 3.00
 192  0.294  0.351  0.479-  56 1.63  33 1.63   1 3.06
 193  0.295  0.350  0.978-  57 1.63  32 1.63   2 2.93
 194  0.292  0.850  0.476-  58 1.63  35 1.63   3 3.04
 195  0.295  0.849  0.978-  59 1.63  34 1.63   4 3.06
 196  0.795  0.350  0.479-  60 1.63  37 1.63   5 3.06
 197  0.794  0.350  0.978-  61 1.62  36 1.63   6 3.04
 198  0.795  0.849  0.480-  62 1.62  39 1.63   7 3.05
 199  0.795  0.851  0.979-  63 1.62  38 1.63   8 3.09
 200  0.205  0.151  0.021-  48 1.62  41 1.63   9 3.04
 201  0.206  0.152  0.523-  49 1.62  40 1.63  10 3.04
 202  0.207  0.649  0.021-  50 1.62  43 1.63  11 3.09
 203  0.205  0.651  0.521-  51 1.62  42 1.63  12 3.05
 204  0.705  0.150  0.022-  52 1.63  45 1.63  13 3.05
 205  0.710  0.151  0.523-  53 1.62  44 1.62  14 3.08
 206  0.707  0.652  0.022-  47 1.59  54 1.65  15 3.37
 207  0.705  0.651  0.522-  55 1.63  46 1.63  16 3.01
 208  0.393  0.088  0.398- 144 1.85 113 1.85 178 1.85  84 1.87  64 3.12   3 3.67  14 3.68   1 4.27



IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    3030.7490

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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430

  position of ions in fractional coordinates (direct lattice)
     0.429016581  0.351438567  0.360155297
     0.424735663  0.336529551  0.865167350
     0.430561974  0.852348485  0.362369938
     0.430005595  0.854465491  0.860292707
     0.929770012  0.351637065  0.361572991
     0.929761646  0.349367921  0.862169195
     0.931750962  0.852291459  0.364496561
     0.931582867  0.852390065  0.859887765
     0.070625555  0.148968946  0.138162528
     0.069508242  0.145880883  0.637093801
     0.070507626  0.647374110  0.140294356
     0.069027706  0.648734696  0.637430602
     0.570752021  0.148536795  0.140007721
     0.569862881  0.146597969  0.636338048
     0.570397568  0.645782257  0.162396838
     0.570066836  0.649900016  0.635532475
     0.390883806  0.085964506  0.896685470
     0.391365005  0.588853114  0.397227123
     0.379037630  0.589876930  0.893381859
     0.892823750  0.086783520  0.396740293
     0.890934718  0.087717574  0.897022190
     0.891229007  0.587686764  0.397493085
     0.892108469  0.588412662  0.897592336
     0.108542066  0.412489227  0.102630143
     0.108393682  0.412670971  0.601795504
     0.108082115  0.911352160  0.102049805
     0.107862145  0.910393684  0.603188764
     0.608835524  0.412037543  0.103937443
     0.608062051  0.412044371  0.602738243
     0.609016197  0.910895810  0.103401452
     0.608045645  0.913148765  0.602553957
     0.382571373  0.400389097  0.085674437
     0.382673478  0.401648273  0.585861565
     0.383306823  0.900171849  0.085194340
     0.381595255  0.901281168  0.583075998
     0.882793645  0.400328123  0.085559124
     0.883949055  0.400627927  0.586299539
     0.884072302  0.901842065  0.085921477
     0.883264232  0.900048082  0.587224175
     0.118358111  0.100665990  0.414567145
     0.116395658  0.099537571  0.913267591
     0.116320351  0.599367295  0.413876849
     0.117139526  0.599194363  0.914232471
     0.622441230  0.099495140  0.415288228
     0.616890452  0.099976730  0.915074356
     0.617150331  0.600110364  0.414684377
     0.628792549  0.603747745  0.913499756
     0.327050437  0.198557221  0.075968953
     0.327016337  0.202040769  0.582989090
     0.328496903  0.698860001  0.078933820
     0.327318824  0.700451892  0.577203223
     0.827672968  0.198076790  0.078361553
     0.832125455  0.198604157  0.579210259
     0.831143123  0.700658150  0.080777919
     0.827819512  0.697994193  0.578562980
     0.172233681  0.302300305  0.421458081
     0.171997744  0.301685300  0.921487375
     0.169853164  0.800591284  0.420873874
     0.172228904  0.800986831  0.921869611
     0.672586706  0.301722089  0.422766995
     0.671831840  0.301926506  0.922714443
     0.673191873  0.802463078  0.423251994
     0.673348557  0.804843143  0.922371836
     0.321698429  0.083279655  0.196195082
     0.320829685  0.082979416  0.698863227
     0.322276849  0.583604104  0.199403481
     0.322135736  0.585009047  0.696884228
     0.822654523  0.083593149  0.199772461
     0.822791242  0.083614260  0.699917476
     0.822490638  0.583439874  0.200113150
     0.822293112  0.583086650  0.699975411
     0.177677154  0.416945891  0.300377317
     0.176102017  0.414894821  0.798697088
     0.174387047  0.913797928  0.298967190
     0.177080578  0.915666596  0.800826240
     0.677559709  0.416493013  0.301399652
     0.675705128  0.414467951  0.799628697
     0.681051839  0.915612770  0.300085809
     0.677229288  0.917506231  0.799893772
     0.010793619  0.074513794  0.423768076
     0.009022301  0.074925161  0.923390228
     0.009191772  0.574825806  0.424541411
     0.009608886  0.574289568  0.924227674
     0.516308290  0.070833398  0.427124858
     0.509297613  0.074128344  0.924853734
     0.509642919  0.576215110  0.424723109
     0.511615560  0.577550212  0.924280530
     0.490554349  0.425203935  0.076250800
     0.490134393  0.424802628  0.575827062
     0.490944366  0.923714615  0.075444032
     0.489383319  0.924831128  0.573419633
     0.990218623  0.424986313  0.075302354
     0.991033373  0.426791749  0.575577280
     0.990535943  0.925070762  0.074251160
     0.990438743  0.924376631  0.576725568
     0.353818804  0.170899166  0.164135513
     0.349700621  0.176730020  0.673446393
     0.355485432  0.672225644  0.167903489
     0.353778465  0.674880961  0.667560871
     0.853459980  0.172809062  0.168756688
     0.856993461  0.172374104  0.669022825
     0.853949112  0.672905589  0.169052578
     0.853608747  0.671221683  0.667890849
     0.146503790  0.327717165  0.331232473
     0.146598469  0.327137008  0.831052654
     0.140161503  0.825900743  0.330757447
     0.144827509  0.827165312  0.832340440
     0.646262388  0.327887118  0.332945902
     0.644369461  0.327658350  0.832474859
     0.648127257  0.828367167  0.333208556
     0.645258156  0.829185158  0.832159692
     0.385031200  0.161561479  0.006181462
     0.389170523  0.163200639  0.518215235
     0.387682178  0.660509110  0.009000710
     0.385722723  0.661734681  0.508224015
     0.885152896  0.158479487  0.008655157
     0.889039189  0.158414557  0.509168488
     0.885924297  0.659951307  0.009044222
     0.885419129  0.659407222  0.508730805
     0.113878290  0.341066940  0.490517680
     0.114467999  0.341221049  0.991047212
     0.113048190  0.838491530  0.491756223
     0.114244874  0.838326890  0.991562106
     0.614376175  0.340266025  0.492068221
     0.613834874  0.340954172  0.992110325
     0.614492649  0.840748368  0.491826653
     0.613421365  0.837263191  0.991282700
     0.374926682  0.003346091  0.154119807
     0.374185037  0.005795252  0.650930701
     0.375144616  0.504184008  0.154728535
     0.376231327  0.506532408  0.654605453
     0.876124106  0.004874270  0.155156852
     0.874585873  0.002928271  0.656260800
     0.874300877  0.503598318  0.154575396
     0.874305452  0.502762866  0.655994425
     0.124916180  0.496187012  0.345223220
     0.126545499  0.496448491  0.845250162
     0.128126121  0.998258872  0.345989618
     0.125355306  0.996397766  0.844798990
     0.625444503  0.496858263  0.345675464
     0.619750030  0.494390344  0.843679032
     0.632182391  0.998325373  0.344586223
     0.625578424  0.997500946  0.845191079
     0.371805610  0.141196172  0.312567376
     0.372063809  0.133991898  0.814795280
     0.372907396  0.637555367  0.315394809
     0.372352779  0.638977137  0.814053401
     0.872121591  0.136460522  0.315905542
     0.871893052  0.137548778  0.816238191
     0.872600720  0.636978758  0.316120506
     0.872717971  0.637341083  0.816316417
     0.127910834  0.363741391  0.184133620
     0.127027586  0.362998585  0.682996797
     0.123593512  0.861453707  0.182988709
     0.127157996  0.861438273  0.684625535
     0.627075684  0.362872678  0.185111080
     0.625872357  0.362440787  0.684185399
     0.628997659  0.860696591  0.183863347
     0.626167663  0.863679776  0.683863431
     0.362881419  0.320760899  0.127791058
     0.362041015  0.324009181  0.630458274
     0.364230406  0.820365087  0.127785132
     0.362403536  0.822465283  0.626659090
     0.863742916  0.320193421  0.127425481
     0.868183876  0.320734105  0.628932573
     0.864920153  0.821841390  0.128398458
     0.864330863  0.820140386  0.629528370
     0.137044903  0.180374075  0.372090498
     0.135815969  0.179665975  0.871171786
     0.134770355  0.678531166  0.370699040
     0.137055681  0.678789197  0.871897424
     0.636897297  0.179710332  0.372918013
     0.635507424  0.180068956  0.872986526
     0.636063975  0.679832453  0.371756915
     0.638614316  0.681184413  0.870538108
     0.298076069  0.469484618  0.343900550
     0.297742741  0.467738356  0.841820530
     0.295264219  0.960312311  0.340160196
     0.297679491  0.966797898  0.844533675
     0.797885190  0.468268756  0.344030766
     0.795198047  0.470896309  0.845579401
     0.801556891  0.965799443  0.342558511
     0.797610416  0.968047157  0.842765442
     0.201548255  0.030404517  0.153859862
     0.200802899  0.029785128  0.656124315
     0.201962400  0.532125776  0.155699802
     0.202242274  0.532201173  0.655505535
     0.702314727  0.029997419  0.155500909
     0.702159989  0.032398526  0.656006663
     0.701840012  0.532024501  0.157149169
     0.701799406  0.531537344  0.657661341
     0.294493740  0.351119708  0.478586936
     0.294627584  0.350046742  0.977859982
     0.292478338  0.849628221  0.475830737
     0.294768894  0.849112095  0.977777677
     0.794868990  0.349728756  0.479286139
     0.794136580  0.350409752  0.978216089
     0.795158958  0.849329820  0.479628480
     0.794953080  0.851371925  0.978665940
     0.204730429  0.150743193  0.020707875
     0.205512648  0.152008714  0.522713845
     0.206632966  0.649092901  0.021139215
     0.205083807  0.651034904  0.521245140
     0.705220646  0.150323089  0.022364818
     0.710332215  0.151213986  0.522672563
     0.706940227  0.651846308  0.022365978
     0.705406363  0.650944422  0.522123766
     0.392633704  0.088288982  0.398097855

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

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



 KPOINTS: Num irrep kpoints: 1                    

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

 Generating k-lattice:

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

  Length of vectors
     0.075703607  0.075291458  0.072686430

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    768
   number of dos      NEDOS =    301   number of ions     NIONS =    208
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 680400
   max r-space proj   IRMAX =   4888   max aug-charges    IRDMAX=  18786
   dimension x,y,z NGX =    84 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  180 NGZF=  180
   support grid    NGXF=   168 NGYF=  180 NGZF=  180
   ions per type =              16  15  48 128   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.53,  9.68,  9.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.06, 19.35, 18.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  K  Al Si O  Fe                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  27.24 28.75 29.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    150    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    150    inner block; outer block 
   IBRION =      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   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  39.10 26.98 28.09 16.00 55.85
  Ionic Valenz
   ZVAL   =   7.00  3.00  4.00  6.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =    1125.0000    total number of electrons
   NUPDOWN=       7.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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          205
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



 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) 
   0.42901658  0.35143857  0.36015530
   0.42473566  0.33652955  0.86516735
   0.43056197  0.85234849  0.36236994
   0.43000559  0.85446549  0.86029271
   0.92977001  0.35163706  0.36157299
   0.92976165  0.34936792  0.86216919
   0.93175096  0.85229146  0.36449656
   0.93158287  0.85239007  0.85988776
   0.07062556  0.14896895  0.13816253
   0.06950824  0.14588088  0.63709380
   0.07050763  0.64737411  0.14029436
   0.06902771  0.64873470  0.63743060
   0.57075202  0.14853680  0.14000772
   0.56986288  0.14659797  0.63633805
   0.57039757  0.64578226  0.16239684
   0.57006684  0.64990002  0.63553247
   0.39088381  0.08596451  0.89668547
   0.39136501  0.58885311  0.39722712
   0.37903763  0.58987693  0.89338186
   0.89282375  0.08678352  0.39674029
   0.89093472  0.08771757  0.89702219
   0.89122901  0.58768676  0.39749308
   0.89210847  0.58841266  0.89759234
   0.10854207  0.41248923  0.10263014
   0.10839368  0.41267097  0.60179550
   0.10808212  0.91135216  0.10204981
   0.10786214  0.91039368  0.60318876
   0.60883552  0.41203754  0.10393744
   0.60806205  0.41204437  0.60273824
   0.60901620  0.91089581  0.10340145
   0.60804564  0.91314877  0.60255396
   0.38257137  0.40038910  0.08567444
   0.38267348  0.40164827  0.58586157
   0.38330682  0.90017185  0.08519434
   0.38159526  0.90128117  0.58307600
   0.88279365  0.40032812  0.08555912
   0.88394906  0.40062793  0.58629954
   0.88407230  0.90184206  0.08592148
   0.88326423  0.90004808  0.58722417
   0.11835811  0.10066599  0.41456715
   0.11639566  0.09953757  0.91326759
   0.11632035  0.59936729  0.41387685
   0.11713953  0.59919436  0.91423247
   0.62244123  0.09949514  0.41528823
   0.61689045  0.09997673  0.91507436
   0.61715033  0.60011036  0.41468438
   0.62879255  0.60374774  0.91349976
   0.32705044  0.19855722  0.07596895
   0.32701634  0.20204077  0.58298909
   0.32849690  0.69886000  0.07893382
   0.32731882  0.70045189  0.57720322
   0.82767297  0.19807679  0.07836155
   0.83212546  0.19860416  0.57921026
   0.83114312  0.70065815  0.08077792
   0.82781951  0.69799419  0.57856298
   0.17223368  0.30230030  0.42145808
   0.17199774  0.30168530  0.92148737
   0.16985316  0.80059128  0.42087387
   0.17222890  0.80098683  0.92186961
   0.67258671  0.30172209  0.42276700
   0.67183184  0.30192651  0.92271444
   0.67319187  0.80246308  0.42325199
   0.67334856  0.80484314  0.92237184
   0.32169843  0.08327965  0.19619508
   0.32082968  0.08297942  0.69886323
   0.32227685  0.58360410  0.19940348
   0.32213574  0.58500905  0.69688423
   0.82265452  0.08359315  0.19977246
   0.82279124  0.08361426  0.69991748
   0.82249064  0.58343987  0.20011315
   0.82229311  0.58308665  0.69997541
   0.17767715  0.41694589  0.30037732
   0.17610202  0.41489482  0.79869709
   0.17438705  0.91379793  0.29896719
   0.17708058  0.91566660  0.80082624
   0.67755971  0.41649301  0.30139965
   0.67570513  0.41446795  0.79962870
   0.68105184  0.91561277  0.30008581
   0.67722929  0.91750623  0.79989377
   0.01079362  0.07451379  0.42376808
   0.00902230  0.07492516  0.92339023
   0.00919177  0.57482581  0.42454141
   0.00960889  0.57428957  0.92422767
   0.51630829  0.07083340  0.42712486
   0.50929761  0.07412834  0.92485373
   0.50964292  0.57621511  0.42472311
   0.51161556  0.57755021  0.92428053
   0.49055435  0.42520393  0.07625080
   0.49013439  0.42480263  0.57582706
   0.49094437  0.92371461  0.07544403
   0.48938332  0.92483113  0.57341963
   0.99021862  0.42498631  0.07530235
   0.99103337  0.42679175  0.57557728
   0.99053594  0.92507076  0.07425116
   0.99043874  0.92437663  0.57672557
   0.35381880  0.17089917  0.16413551
   0.34970062  0.17673002  0.67344639
   0.35548543  0.67222564  0.16790349
   0.35377846  0.67488096  0.66756087
   0.85345998  0.17280906  0.16875669
   0.85699346  0.17237410  0.66902283
   0.85394911  0.67290559  0.16905258
   0.85360875  0.67122168  0.66789085
   0.14650379  0.32771717  0.33123247
   0.14659847  0.32713701  0.83105265
   0.14016150  0.82590074  0.33075745
   0.14482751  0.82716531  0.83234044
   0.64626239  0.32788712  0.33294590
   0.64436946  0.32765835  0.83247486
   0.64812726  0.82836717  0.33320856
   0.64525816  0.82918516  0.83215969
   0.38503120  0.16156148  0.00618146
   0.38917052  0.16320064  0.51821524
   0.38768218  0.66050911  0.00900071
   0.38572272  0.66173468  0.50822401
   0.88515290  0.15847949  0.00865516
   0.88903919  0.15841456  0.50916849
   0.88592430  0.65995131  0.00904422
   0.88541913  0.65940722  0.50873081
   0.11387829  0.34106694  0.49051768
   0.11446800  0.34122105  0.99104721
   0.11304819  0.83849153  0.49175622
   0.11424487  0.83832689  0.99156211
   0.61437618  0.34026603  0.49206822
   0.61383487  0.34095417  0.99211033
   0.61449265  0.84074837  0.49182665
   0.61342137  0.83726319  0.99128270
   0.37492668  0.00334609  0.15411981
   0.37418504  0.00579525  0.65093070
   0.37514462  0.50418401  0.15472854
   0.37623133  0.50653241  0.65460545
   0.87612411  0.00487427  0.15515685
   0.87458587  0.00292827  0.65626080
   0.87430088  0.50359832  0.15457540
   0.87430545  0.50276287  0.65599442
   0.12491618  0.49618701  0.34522322
   0.12654550  0.49644849  0.84525016
   0.12812612  0.99825887  0.34598962
   0.12535531  0.99639777  0.84479899
   0.62544450  0.49685826  0.34567546
   0.61975003  0.49439034  0.84367903
   0.63218239  0.99832537  0.34458622
   0.62557842  0.99750095  0.84519108
   0.37180561  0.14119617  0.31256738
   0.37206381  0.13399190  0.81479528
   0.37290740  0.63755537  0.31539481
   0.37235278  0.63897714  0.81405340
   0.87212159  0.13646052  0.31590554
   0.87189305  0.13754878  0.81623819
   0.87260072  0.63697876  0.31612051
   0.87271797  0.63734108  0.81631642
   0.12791083  0.36374139  0.18413362
   0.12702759  0.36299859  0.68299680
   0.12359351  0.86145371  0.18298871
   0.12715800  0.86143827  0.68462553
   0.62707568  0.36287268  0.18511108
   0.62587236  0.36244079  0.68418540
   0.62899766  0.86069659  0.18386335
   0.62616766  0.86367978  0.68386343
   0.36288142  0.32076090  0.12779106
   0.36204101  0.32400918  0.63045827
   0.36423041  0.82036509  0.12778513
   0.36240354  0.82246528  0.62665909
   0.86374292  0.32019342  0.12742548
   0.86818388  0.32073410  0.62893257
   0.86492015  0.82184139  0.12839846
   0.86433086  0.82014039  0.62952837
   0.13704490  0.18037408  0.37209050
   0.13581597  0.17966597  0.87117179
   0.13477036  0.67853117  0.37069904
   0.13705568  0.67878920  0.87189742
   0.63689730  0.17971033  0.37291801
   0.63550742  0.18006896  0.87298653
   0.63606397  0.67983245  0.37175692
   0.63861432  0.68118441  0.87053811
   0.29807607  0.46948462  0.34390055
   0.29774274  0.46773836  0.84182053
   0.29526422  0.96031231  0.34016020
   0.29767949  0.96679790  0.84453367
   0.79788519  0.46826876  0.34403077
   0.79519805  0.47089631  0.84557940
   0.80155689  0.96579944  0.34255851
   0.79761042  0.96804716  0.84276544
   0.20154826  0.03040452  0.15385986
   0.20080290  0.02978513  0.65612432
   0.20196240  0.53212578  0.15569980
   0.20224227  0.53220117  0.65550553
   0.70231473  0.02999742  0.15550091
   0.70215999  0.03239853  0.65600666
   0.70184001  0.53202450  0.15714917
   0.70179941  0.53153734  0.65766134
   0.29449374  0.35111971  0.47858694
   0.29462758  0.35004674  0.97785998
   0.29247834  0.84962822  0.47583074
   0.29476889  0.84911210  0.97777768
   0.79486899  0.34972876  0.47928614
   0.79413658  0.35040975  0.97821609
   0.79515896  0.84932982  0.47962848
   0.79495308  0.85137192  0.97866594
   0.20473043  0.15074319  0.02070787
   0.20551265  0.15200871  0.52271385
   0.20663297  0.64909290  0.02113922
   0.20508381  0.65103490  0.52124514
   0.70522065  0.15032309  0.02236482
   0.71033221  0.15121399  0.52267256
   0.70694023  0.65184631  0.02236598
   0.70540636  0.65094442  0.52212377
   0.39263370  0.08828898  0.39809786

 position of ions in cartesian coordinates  (Angst):
   3.59017889  2.65455711  4.95491797
   1.57687490 -1.25724239 11.90273555
   1.79989090 10.17034649  4.98538641
  -0.19203362  6.56632599 11.83567154
  10.92016670  2.64718977  4.97442223
   8.94145829 -1.04230485 11.86148775
   9.13436662 10.15396033  5.01464389
   7.16544763  6.53807564 11.83010046
  -0.05017694  1.23111153  1.90080224
  -2.03557480 -2.45853941  8.76496210
  -1.85548347  8.70984274  1.93013134
  -3.85509246  5.10019153  8.76959571
   7.27120022  1.21113980  1.92618790
   5.29532860 -2.44223837  8.75456466
   5.38620860  8.52451350  2.23421124
   3.48875857  5.13157413  8.74348180
   1.85830307 -5.25502473 12.33635321
   2.03632952  5.95375457  5.46494201
  -0.11709264  2.34620651 12.29090304
  11.19324046 -1.59208891  5.45824434
   9.17668960 -5.23112337 12.34098572
   9.36277346  5.93427461  5.46860104
   7.38825723  2.29344388 12.34882963
  -0.30278501  5.45300837  1.41195742
  -2.28669347  1.81081473  8.27933780
  -2.10398711 12.95842718  1.40397328
  -4.09267038  9.28467728  8.29850588
   7.02324384  5.43667062  1.42994288
   5.03225432  1.79450891  8.29230774
   5.23126804 12.94169548  1.42256887
   3.22790543  9.33073960  8.28977239
   3.82277874  5.39487533  1.17868544
   1.83460429  1.76142159  8.06012303
   2.03537920 12.91339312  1.17208040
   0.03032305  9.29452067  8.02179995
  11.15200348  5.39480052  1.17709901
   9.18052009  1.74288100  8.06614854
   9.36298346 12.93319782  1.18208415
   7.36804361  9.24568914  8.07886943
  -0.27388376 -1.51351675  5.70350129
  -2.27780539 -5.17201589 12.56448549
  -2.09718313  5.99027465  5.69400438
  -4.07036274  2.33405659 12.57776005
   7.11258263 -1.53638769  5.71342175
   5.04598229 -5.17860553 12.58934247
   5.23438638  5.99555125  5.70511414
   3.41215986  2.40787408 12.56767956
   3.77482648  2.43088859  1.04516006
   1.74952623 -1.21901318  8.02060430
   1.98229841  9.93207052  1.08594988
  -0.01821879  6.31762297  7.94100392
  11.10147263  2.40619368  1.07807680
   9.17704395 -1.24309481  7.96861617
   9.33256286  9.94564279  1.11132049
   7.31786302  6.27073863  7.95971109
  -0.23815517  1.46805131  5.79830489
  -2.22390542 -2.19243116 12.67757103
  -2.06541929  8.96489816  5.79026753
  -4.02038231  5.31255391 12.68282973
   7.08919569  1.44979918  5.81631258
   5.09321632 -2.19776436 12.69445270
   5.29260588  8.97567836  5.82298506
   3.30542973  5.36687230 12.68973921
   3.63446281 -0.18038541  2.69919822
   1.62783482 -3.85540388  9.61476895
   1.82817279  7.31934406  2.74333850
  -0.15334890  3.70784425  9.58754243
  10.95843424 -0.20179370  2.74841482
   8.97539321 -3.85355618  9.62927303
   9.15437098  7.31169258  2.75310194
   7.16890351  3.65636608  9.63007007
  -0.09078341  4.07606307  4.13250890
  -2.08419669  0.40647015 10.98825588
  -1.92291299 11.55730410  4.11310876
  -3.88195226  7.92080657 11.01754818
   7.23036073  4.06178822  4.14657389
   5.23311983  0.39324885 11.00107270
   5.48904504 11.57642488  4.12849840
   3.44259240  7.95527726 11.00471954
  -1.79208969 -1.97394135  5.83008517
  -3.80241503 -5.61601773 12.70374996
  -3.62061286  5.54338207  5.84072451
  -5.59571782  1.88658881 12.71527132
   5.61392793 -2.05379319  5.87626687
   3.52397109 -5.63868571 12.72388448
   3.70556276  5.56294565  5.84322426
   1.74701847  1.93523171 12.71599850
   5.35281638  5.83681686  1.04903763
   3.36539843  2.18285574  7.92207108
   3.56623418 13.33859241  1.03793834
   1.56298450  9.71914218  7.88895033
  12.67773686  5.84047018  1.03598917
  10.69768715  2.21458919  7.91863465
  10.88539139 13.36769461  1.02152713
   8.89225457  9.68816804  7.93443248
   3.91670120  1.37121072  2.25813145
   1.81402095 -2.26012274  9.26509112
   2.12052420  8.88192122  2.30997024
   0.10291973  5.27332885  9.18411970
  11.21151593  1.36618497  2.32170831
   9.27940137 -2.29331965  9.20423287
   9.41629782  8.88375455  2.32577908
   7.43759442  5.21589640  9.18865946
  -0.34857154  2.50906457  4.55700568
  -2.32877366 -1.14936696 11.43339490
  -2.23392439 10.00349923  4.55047041
  -4.16079434  6.35993392 11.45111191
   6.96577050  2.49910853  4.58057858
   4.95633898 -1.15191277 11.45296120
   5.18945830 10.02268766  4.58419210
   3.16424838  6.39162527 11.44862522
   5.03449841  2.38419116  0.08504286
   3.05708618 -1.33005362  7.12946334
   3.26507595  9.86605963  0.12382931
   1.25064469  6.23913847  6.99200686
  12.36285532  2.31978559  0.11907529
  10.43359586 -1.33596010  7.00500067
  10.56644940  9.85735448  0.12442793
   8.57785946  6.20044089  6.99897914
  -1.50680503  1.54669195  6.74840795
  -3.48521458 -2.10587845 13.63455623
  -3.31546827  9.01720150  6.76544749
  -5.28096522  5.36512233 13.64164001
   5.82251124  1.52332684  6.76973987
   3.82754278 -2.11765425 13.64918225
   4.02257693  9.05062228  6.76641645
   2.03720101  5.35116820 13.63779600
   4.86917408 -1.07507562  2.12033812
   2.87775177 -4.66598268  8.95532638
   3.06607090  6.45135755  2.12871283
   1.08962958  2.83654716  9.00588262
  12.20238822 -1.05966961  2.13460550
  10.19808737 -4.74801281  9.02865643
  10.38171796  6.44366902  2.12660598
   8.39476978  2.76972390  9.02499171
  -1.32715081  4.94011007  4.74948655
  -3.28872151  1.29282409 11.62872034
  -3.09148943 12.48394620  4.76003044
  -5.10504741  8.81363458 11.62251323
   6.00166797  4.94690108  4.75570840
   3.95066034  1.27334909 11.60710516
   4.29855860 12.49519379  4.74072293
   2.21798300  8.82735956 11.62790748
   3.69810625 -0.15927575  4.30021639
   1.73460227 -3.93489248 11.20973041
   1.91527757  7.28361178  4.33911544
  -0.07703742  3.66376432 11.19952384
  11.03183465 -0.25485905  4.34614197
   9.03885415 -3.89194545 11.22958157
   9.23527230  7.26964251  4.34909937
   7.25051510  3.62263907 11.23065779
  -0.16691479  4.12486691  2.53325994
  -2.15706016  0.47097780  9.39648296
  -2.01824473 11.61710695  2.51750856
  -3.95685606  7.95390170  9.41889068
   7.14539038  4.10466700  2.54670757
   5.14859785  0.45391121  9.41283542
   5.38547589 11.59933590  2.52954159
   3.34887740  7.99317110  9.40840587
   3.65395645  3.89000403  1.75811440
   1.63496656  0.26834989  8.67367233
   1.87430684 11.40237440  1.75803286
  -0.13994563  7.79115552  8.62140420
  10.99536375  3.88414056  1.75308488
   9.06810523  0.23024474  8.65268216
   9.20195171 11.42009437  1.76647083
   7.21056797  7.73524546  8.66087898
  -0.11861725 -0.00481529  5.11911920
  -2.11481777 -3.65977522 11.98534294
  -1.94064284  7.49591293  5.09997590
  -3.89723944  3.84002117 11.99532607
   7.20361768 -0.02083826  5.13050393
   5.19729921 -3.66696708 12.01030963
   5.39471514  7.50775516  5.11452986
   3.44765447  3.88596276 11.97662496
   1.31116643  4.54825618  4.73128962
  -0.66356478  0.88616582 11.58153639
  -0.48301022 11.95592723  4.67983085
  -2.47273424  8.37049182 11.61886309
   8.63752339  4.52902297  4.73308109
   6.59815281  0.90620311 11.63324991
   6.90519063 12.02092222  4.71282621
   4.85406308  8.40218808 11.59453623
   2.23265388 -0.66631191  2.11676185
   0.23058525 -4.34318151  9.02677871
   0.42435733  6.86441333  2.14207525
  -1.55543538  3.21594459  9.01826570
   9.56412749 -0.68441625  2.13933894
   7.56681268 -4.30302591  9.02516007
   7.74246787  6.85230717  2.16201525
   5.75720241  3.19022110  9.04792469
   1.15045971  1.78496977  6.58426804
  -0.82522221 -1.87687670 13.45312993
  -0.66361861  9.30094756  6.54634902
  -2.62032115  5.62794917 13.45199760
   8.48348323  1.75894903  6.59388749
   6.49015457 -1.87401858 13.45802914
   6.68694742  9.26872936  6.59859732
   4.69600375  5.65544309 13.46421808
   2.37429944  2.11544892  0.28489327
   0.38884761 -1.53119068  7.19135398
   0.60554253  9.60576329  0.29082753
  -1.40896098  5.98316986  7.17114793
   9.70170951  2.09703294  0.30768905
   7.78777436 -1.54283922  7.19078604
   7.92054936  9.63820717  0.30770501
   5.91789453  5.97539355  7.18323584
   3.85435498 -1.57936490  5.47692131



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


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

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

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


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


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


 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.807 (default was   1.338)
       energy cutoff for augmentation   2080.0
 for species   2 augmentation radius   1.405 (default was   1.041)
       energy cutoff for augmentation   2080.0
 for species   3 augmentation radius   1.335 (default was   0.989)
       energy cutoff for augmentation   2080.0
 for species   4 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2080.0
 for species   5 augmentation radius   1.364 (default was   1.010)
       energy cutoff for augmentation   2080.0
 Maximum index for augmentation-charges in exchange         1762
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   227142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      59799. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time     15.8697: real time     26.4098
 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         4703
 Maximum index for augmentation-charges          798 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0141: real time      0.0141


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




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


    POTLOK:  cpu time      0.2240: real time      0.2250
    SETDIJ:  cpu time      2.6947: real time      2.7045
    TRIAL :  cpu time     88.6533: real time     89.0998
    CORREC:  cpu time     86.4552: real time     86.8515
    CHARGE:  cpu time      0.2387: real time      0.2397
    --------------------------------------------
      LOOP:  cpu time    178.2707: real time    179.1733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2089517E+04  (-0.5330786E-06)
 number of electron    1124.9999991 magnetization       6.9999977
 augmentation part      141.8936091 magnetization       3.7831168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.61015906
  -Hartree energ DENC   =    -27089.78630713
  -exchange      EXHF   =      4802.63800885
  -V(xc)+E(xc)   XCENC  =      1968.57753268
  PAW double counting   =    318768.37305238  -317890.78578290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70143410
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51737018 eV

  energy without entropy =    -2089.51737018  energy(sigma->0) =    -2089.51737018
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2275
    SETDIJ:  cpu time      2.6990: real time      2.7076
    TRIAL :  cpu time     85.4467: real time     85.8450
    CORREC:  cpu time     86.4056: real time     86.8072
    EDDIAG:  cpu time    114.5821: real time    115.1393
    CHARGE:  cpu time      3.5275: real time      3.5435
    --------------------------------------------
      LOOP:  cpu time    292.8891: real time    294.2740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5264410E-06  (-0.5456593E-06)
 number of electron    1124.9999991 magnetization       6.9999977
 augmentation part      141.8936033 magnetization       3.7831167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.61015906
  -Hartree energ DENC   =    -27089.78658041
  -exchange      EXHF   =      4802.63790068
  -V(xc)+E(xc)   XCENC  =      1968.57750198
  PAW double counting   =    318768.28868259  -317890.70140544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70106786
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51737070 eV

  energy without entropy =    -2089.51737070  energy(sigma->0) =    -2089.51737070
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9913


 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  -5.1335       2  -5.3174       3  -5.0794       4  -5.2053       5  -5.1125
       6  -5.2101       7  -5.1076       8  -5.1614       9  -5.1310      10  -5.1290
      11  -5.2027      12  -5.1145      13  -5.1760      14  -5.0888      15  -5.4199
      16  -5.1899      17 -70.7163      18 -70.7518      19 -71.8376      20 -70.6879
      21 -70.7240      22 -70.7230      23 -70.9170      24 -70.7885      25 -70.7904
      26 -70.7214      27 -70.6978      28 -70.8395      29 -70.7775      30 -70.8076
      31 -70.7594      32 -82.0918      33 -82.0215      34 -82.0439      35 -82.0053
      36 -82.0352      37 -81.9718      38 -82.0789      39 -81.9665      40 -81.9417
      41 -81.9914      42 -81.9554      43 -82.1278      44 -81.8704      45 -82.0015
      46 -82.0397      47 -83.3109      48 -81.9431      49 -81.9196      50 -82.2572
      51 -82.0006      52 -81.9775      53 -81.9154      54 -82.3107      55 -81.9783
      56 -81.9539      57 -82.0757      58 -81.9624      59 -81.9969      60 -81.9588
      61 -82.0733      62 -82.0146      63 -82.2718      64 -81.6050      65 -81.6382
      66 -81.7290      67 -81.8481      68 -81.6361      69 -81.6276      70 -81.7414
      71 -81.6587      72 -81.6175      73 -81.8920      74 -81.6046      75 -81.6502
      76 -81.6496      77 -81.9996      78 -81.6192      79 -81.6721      80 -63.3500
      81 -63.4080      82 -63.3879      83 -63.5584      84 -63.3808      85 -63.4496
      86 -63.4423      87 -67.4800      88 -63.5569      89 -63.4336      90 -63.4551
      91 -63.4153      92 -63.4533      93 -63.4056      94 -63.4409      95 -63.3938
      96 -64.2190      97 -64.2483      98 -64.4001      99 -64.3439     100 -64.2253
     101 -64.2123     102 -64.4266     103 -64.2465     104 -64.2093     105 -64.3875
     106 -64.2389     107 -64.2515     108 -64.2302     109 -64.4374     110 -64.2974
     111 -64.3932     112 -63.3306     113 -63.3431     114 -63.9482     115 -63.3372
     116 -63.3199     117 -63.2898     118 -63.5491     119 -63.3198     120 -63.3195
     121 -63.3926     122 -63.3032     123 -63.3211     124 -63.3185     125 -63.4312
     126 -63.3425     127 -63.5279     128 -64.1664     129 -64.1537     130 -64.2577
     131 -64.2485     132 -64.1567     133 -64.1120     134 -64.1884     135 -64.1224
     136 -64.1028     137 -64.2954     138 -64.1212     139 -64.1406     140 -64.1601
     141 -65.0804     142 -64.0838     143 -64.1496     144 -63.1951     145 -63.1526
     146 -63.1532     147 -63.6332     148 -63.0800     149 -63.0833     150 -63.1326
     151 -63.1538     152 -63.0964     153 -63.2216     154 -63.1142     155 -63.0963
     156 -63.1336     157 -63.2869     158 -63.1116     159 -63.1297     160 -64.1801
     161 -64.1474     162 -64.2507     163 -64.1387     164 -64.1405     165 -64.1102
     166 -64.3110     167 -64.1199     168 -64.1031     169 -64.1686     170 -64.1042
     171 -64.1930     172 -64.0991     173 -64.1718     174 -64.2338     175 -64.8955
     176 -63.0868     177 -63.6590     178 -63.1886     179 -63.1317     180 -63.0877
     181 -63.3555     182 -63.0730     183 -63.1080     184 -63.1083     185 -63.0942
     186 -63.1798     187 -63.2211     188 -63.1146     189 -63.0934     190 -63.2166
     191 -63.1225     192 -64.2161     193 -64.3420     194 -64.1993     195 -64.2553
     196 -64.1917     197 -64.2765     198 -64.2337     199 -64.3943     200 -64.2069
     201 -64.1995     202 -64.3797     203 -64.2037     204 -64.2136     205 -64.1525
     206 -65.0316     207 -64.2475     208 -41.8945



 E-fermi :  -1.4288     XC(G=0):  -6.3746     alpha+bet : -9.1582

 Fermi energy:         5.8641808870

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1078      1.00000
      2     -23.9294      1.00000
      3     -23.7562      1.00000
      4     -23.6677      1.00000
      5     -23.6516      1.00000
      6     -23.6268      1.00000
      7     -23.5998      1.00000
      8     -23.5170      1.00000
      9     -23.5032      1.00000
     10     -23.4989      1.00000
     11     -23.4561      1.00000
     12     -23.3334      1.00000
     13     -23.3017      1.00000
     14     -23.2763      1.00000
     15     -23.2428      1.00000
     16     -23.2055      1.00000
     17     -23.1925      1.00000
     18     -23.1355      1.00000
     19     -23.0851      1.00000
     20     -23.0507      1.00000
     21     -23.0393      1.00000
     22     -22.9929      1.00000
     23     -22.9855      1.00000
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    613       9.3326      0.00000
    614       9.3588      0.00000
    615       9.3720      0.00000
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    639       9.8189      0.00000
    640       9.8401      0.00000
    641       9.8572      0.00000
    642       9.8754      0.00000
    643       9.9025      0.00000
    644       9.9312      0.00000
    645       9.9574      0.00000
    646       9.9768      0.00000
    647      10.0494      0.00000
    648      10.0572      0.00000
    649      10.0709      0.00000
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    661      10.3211      0.00000
    662      10.3279      0.00000
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    664      10.3618      0.00000
    665      10.3770      0.00000
    666      10.3879      0.00000
    667      10.4193      0.00000
    668      10.4403      0.00000
    669      10.4721      0.00000
    670      10.5051      0.00000
    671      10.5127      0.00000
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    673      10.5370      0.00000
    674      10.5579      0.00000
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    700      11.1092      0.00000
    701      11.1267      0.00000
    702      11.1574      0.00000
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    731      11.7447      0.00000
    732      11.7572      0.00000
    733      11.7725      0.00000
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    736      11.8291      0.00000
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    750      12.0175      0.00000
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    765      12.2428      0.00000
    766      12.2577      0.00000
    767      12.2741      0.00000
    768      12.2929      0.00000
 Fermi energy:        -1.4287801741

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1981      1.00000
      2     -23.7474      1.00000
      3     -23.6599      1.00000
      4     -23.6434      1.00000
      5     -23.6221      1.00000
      6     -23.5923      1.00000
      7     -23.5272      1.00000
      8     -23.5063      1.00000
      9     -23.4932      1.00000
     10     -23.4475      1.00000
     11     -23.3224      1.00000
     12     -23.2937      1.00000
     13     -23.2645      1.00000
     14     -23.2354      1.00000
     15     -23.1948      1.00000
     16     -23.1863      1.00000
     17     -23.1231      1.00000
     18     -23.0984      1.00000
     19     -23.0595      1.00000
     20     -23.0260      1.00000
     21     -22.9851      1.00000
     22     -22.9722      1.00000
     23     -22.9708      1.00000
     24     -22.9478      1.00000
     25     -22.9156      1.00000
     26     -22.8968      1.00000
     27     -22.8886      1.00000
     28     -22.8717      1.00000
     29     -22.7935      1.00000
     30     -22.6040      1.00000
     31     -22.5586      1.00000
     32     -22.5324      1.00000
     33     -22.5083      1.00000
     34     -22.4907      1.00000
     35     -22.4420      1.00000
     36     -22.3842      1.00000
     37     -22.3286      1.00000
     38     -22.3113      1.00000
     39     -22.3003      1.00000
     40     -22.2953      1.00000
     41     -22.2617      1.00000
     42     -22.2533      1.00000
     43     -22.2395      1.00000
     44     -22.2082      1.00000
     45     -22.2044      1.00000
     46     -22.1669      1.00000
     47     -22.0422      1.00000
     48     -21.9027      1.00000
     49     -21.8689      1.00000
     50     -21.8635      1.00000
     51     -21.8310      1.00000
     52     -21.8269      1.00000
     53     -21.8212      1.00000
     54     -21.8098      1.00000
     55     -21.8048      1.00000
     56     -21.7940      1.00000
     57     -21.7779      1.00000
     58     -21.7729      1.00000
     59     -21.7648      1.00000
     60     -21.7581      1.00000
     61     -21.7540      1.00000
     62     -21.7517      1.00000
     63     -21.7419      1.00000
     64     -21.7386      1.00000
     65     -21.7373      1.00000
     66     -21.7159      1.00000
     67     -21.6375      1.00000
     68     -21.5264      1.00000
     69     -21.5212      1.00000
     70     -21.4926      1.00000
     71     -21.4439      1.00000
     72     -21.4284      1.00000
     73     -21.4111      1.00000
     74     -21.3891      1.00000
     75     -21.3744      1.00000
     76     -21.3546      1.00000
     77     -21.3414      1.00000
     78     -21.3245      1.00000
     79     -21.3207      1.00000
     80     -21.3181      1.00000
     81     -21.3001      1.00000
     82     -21.2860      1.00000
     83     -21.1936      1.00000
     84     -21.1592      1.00000
     85     -21.1481      1.00000
     86     -21.1244      1.00000
     87     -21.1171      1.00000
     88     -21.0762      1.00000
     89     -21.0608      1.00000
     90     -21.0447      1.00000
     91     -21.0232      1.00000
     92     -21.0155      1.00000
     93     -21.0064      1.00000
     94     -20.9965      1.00000
     95     -20.9901      1.00000
     96     -20.9818      1.00000
     97     -20.9685      1.00000
     98     -20.9610      1.00000
     99     -20.9542      1.00000
    100     -20.9366      1.00000
    101     -20.9336      1.00000
    102     -20.9278      1.00000
    103     -20.9200      1.00000
    104     -20.9036      1.00000
    105     -20.8968      1.00000
    106     -20.8900      1.00000
    107     -20.8803      1.00000
    108     -20.8693      1.00000
    109     -20.8670      1.00000
    110     -20.8557      1.00000
    111     -20.8335      1.00000
    112     -20.8197      1.00000
    113     -20.7892      1.00000
    114     -20.7723      1.00000
    115     -20.7427      1.00000
    116     -20.7315      1.00000
    117     -20.7157      1.00000
    118     -20.7000      1.00000
    119     -20.6944      1.00000
    120     -20.6341      1.00000
    121     -20.6067      1.00000
    122     -20.5569      1.00000
    123     -20.5531      1.00000
    124     -20.5439      1.00000
    125     -20.5227      1.00000
    126     -20.5163      1.00000
    127     -20.4619      1.00000
    128     -20.3458      1.00000
    129     -13.7011      1.00000
    130     -13.6884      1.00000
    131     -13.6222      1.00000
    132     -13.6140      1.00000
    133     -13.5682      1.00000
    134     -13.5518      1.00000
    135     -13.4904      1.00000
    136     -13.4853      1.00000
    137     -13.4840      1.00000
    138     -13.4675      1.00000
    139     -13.4619      1.00000
    140     -13.4595      1.00000
    141     -13.4518      1.00000
    142     -13.4494      1.00000
    143     -13.4488      1.00000
    144     -13.4398      1.00000
    145     -13.4228      1.00000
    146     -13.4187      1.00000
    147     -13.4178      1.00000
    148     -13.4158      1.00000
    149     -13.4120      1.00000
    150     -13.4096      1.00000
    151     -13.4056      1.00000
    152     -13.4043      1.00000
    153     -13.3951      1.00000
    154     -13.3926      1.00000
    155     -13.3919      1.00000
    156     -13.3904      1.00000
    157     -13.3864      1.00000
    158     -13.3835      1.00000
    159     -13.3806      1.00000
    160     -13.3765      1.00000
    161     -13.3735      1.00000
    162     -13.3712      1.00000
    163     -13.3663      1.00000
    164     -13.3637      1.00000
    165     -13.3608      1.00000
    166     -13.3577      1.00000
    167     -13.3507      1.00000
    168     -13.3384      1.00000
    169     -13.3355      1.00000
    170     -13.3341      1.00000
    171     -13.3312      1.00000
    172     -13.3241      1.00000
    173     -13.3139      1.00000
    174     -13.3092      1.00000
    175     -13.3001      1.00000
    176     -13.2867      1.00000
    177     -11.7249      1.00000
    178     -11.4554      1.00000
    179     -11.3973      1.00000
    180     -11.2881      1.00000
    181     -11.0777      1.00000
    182     -10.8873      1.00000
    183     -10.8744      1.00000
    184     -10.8497      1.00000
    185     -10.8128      1.00000
    186     -10.7532      1.00000
    187     -10.7218      1.00000
    188     -10.6456      1.00000
    189     -10.6260      1.00000
    190     -10.6070      1.00000
    191     -10.5617      1.00000
    192     -10.4614      1.00000
    193     -10.2125      1.00000
    194     -10.1435      1.00000
    195     -10.1189      1.00000
    196     -10.0581      1.00000
    197     -10.0325      1.00000
    198     -10.0259      1.00000
    199      -9.9413      1.00000
    200      -9.8916      1.00000
    201      -9.8491      1.00000
    202      -9.8309      1.00000
    203      -9.7642      1.00000
    204      -9.7056      1.00000
    205      -9.3228      1.00000
    206      -9.1297      1.00000
    207      -9.0149      1.00000
    208      -8.9672      1.00000
    209      -8.9135      1.00000
    210      -8.8581      1.00000
    211      -8.8512      1.00000
    212      -8.8256      1.00000
    213      -8.8105      1.00000
    214      -8.7858      1.00000
    215      -8.7563      1.00000
    216      -8.6905      1.00000
    217      -8.5998      1.00000
    218      -8.5408      1.00000
    219      -8.4392      1.00000
    220      -8.3793      1.00000
    221      -8.2744      1.00000
    222      -8.2240      1.00000
    223      -8.1857      1.00000
    224      -8.1213      1.00000
    225      -8.0572      1.00000
    226      -8.0296      1.00000
    227      -7.9905      1.00000
    228      -7.9508      1.00000
    229      -7.9358      1.00000
    230      -7.9307      1.00000
    231      -7.9258      1.00000
    232      -7.8978      1.00000
    233      -7.8622      1.00000
    234      -7.8593      1.00000
    235      -7.8305      1.00000
    236      -7.8232      1.00000
    237      -7.8037      1.00000
    238      -7.7595      1.00000
    239      -7.7351      1.00000
    240      -7.7293      1.00000
    241      -7.6895      1.00000
    242      -7.6767      1.00000
    243      -7.6447      1.00000
    244      -7.6045      1.00000
    245      -7.5553      1.00000
    246      -7.5403      1.00000
    247      -7.5201      1.00000
    248      -7.4871      1.00000
    249      -7.4794      1.00000
    250      -7.4428      1.00000
    251      -7.4153      1.00000
    252      -7.3901      1.00000
    253      -7.3627      1.00000
    254      -7.3315      1.00000
    255      -7.3158      1.00000
    256      -7.2880      1.00000
    257      -6.9717      1.00000
    258      -6.9390      1.00000
    259      -6.8951      1.00000
    260      -6.8150      1.00000
    261      -6.8120      1.00000
    262      -6.7932      1.00000
    263      -6.7586      1.00000
    264      -6.7554      1.00000
    265      -6.7383      1.00000
    266      -6.7149      1.00000
    267      -6.7104      1.00000
    268      -6.6922      1.00000
    269      -6.6715      1.00000
    270      -6.6581      1.00000
    271      -6.6381      1.00000
    272      -6.6025      1.00000
    273      -6.5724      1.00000
    274      -6.5465      1.00000
    275      -6.5175      1.00000
    276      -6.5033      1.00000
    277      -6.4621      1.00000
    278      -6.4519      1.00000
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    280      -6.4391      1.00000
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    289      -6.2530      1.00000
    290      -6.2521      1.00000
    291      -6.2364      1.00000
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    293      -6.1849      1.00000
    294      -6.1787      1.00000
    295      -6.1568      1.00000
    296      -6.1371      1.00000
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    298      -6.1020      1.00000
    299      -6.0887      1.00000
    300      -6.0846      1.00000
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    304      -5.9742      1.00000
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    317      -5.4551      1.00000
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    432      -3.5704      1.00000
    433      -3.5607      1.00000
    434      -3.5473      1.00000
    435      -3.5291      1.00000
    436      -3.5225      1.00000
    437      -3.5121      1.00000
    438      -3.5040      1.00000
    439      -3.4983      1.00000
    440      -3.4873      1.00000
    441      -3.4776      1.00000
    442      -3.4668      1.00000
    443      -3.4479      1.00000
    444      -3.4349      1.00000
    445      -3.4229      1.00000
    446      -3.4162      1.00000
    447      -3.4129      1.00000
    448      -3.4033      1.00000
    449      -3.3851      1.00000
    450      -3.3809      1.00000
    451      -3.3649      1.00000
    452      -3.3395      1.00000
    453      -3.3309      1.00000
    454      -3.3087      1.00000
    455      -3.3000      1.00000
    456      -3.2793      1.00000
    457      -3.2712      1.00000
    458      -3.2558      1.00000
    459      -3.2461      1.00000
    460      -3.2384      1.00000
    461      -3.2299      1.00000
    462      -3.2123      1.00000
    463      -3.2069      1.00000
    464      -3.2038      1.00000
    465      -3.1956      1.00000
    466      -3.1782      1.00000
    467      -3.1583      1.00000
    468      -3.1571      1.00000
    469      -3.1481      1.00000
    470      -3.1311      1.00000
    471      -3.1044      1.00000
    472      -3.0890      1.00000
    473      -3.0851      1.00000
    474      -3.0790      1.00000
    475      -3.0633      1.00000
    476      -3.0448      1.00000
    477      -3.0355      1.00000
    478      -3.0226      1.00000
    479      -3.0196      1.00000
    480      -3.0145      1.00000
    481      -2.9995      1.00000
    482      -2.9898      1.00000
    483      -2.9741      1.00000
    484      -2.9649      1.00000
    485      -2.9470      1.00000
    486      -2.9205      1.00000
    487      -2.9162      1.00000
    488      -2.8992      1.00000
    489      -2.8853      1.00000
    490      -2.8800      1.00000
    491      -2.8688      1.00000
    492      -2.8674      1.00000
    493      -2.8544      1.00000
    494      -2.8466      1.00000
    495      -2.8360      1.00000
    496      -2.8244      1.00000
    497      -2.8052      1.00000
    498      -2.7995      1.00000
    499      -2.7915      1.00000
    500      -2.7713      1.00000
    501      -2.7541      1.00000
    502      -2.7439      1.00000
    503      -2.7349      1.00000
    504      -2.7280      1.00000
    505      -2.7112      1.00000
    506      -2.6985      1.00000
    507      -2.6933      1.00000
    508      -2.6870      1.00000
    509      -2.6724      1.00000
    510      -2.6644      1.00000
    511      -2.6383      1.00000
    512      -2.6371      1.00000
    513      -2.6150      1.00000
    514      -2.6059      1.00000
    515      -2.5742      1.00000
    516      -2.5656      1.00000
    517      -2.5620      1.00000
    518      -2.5517      1.00000
    519      -2.5394      1.00000
    520      -2.5234      1.00000
    521      -2.5199      1.00000
    522      -2.5012      1.00000
    523      -2.4865      1.00000
    524      -2.4769      1.00000
    525      -2.4565      1.00000
    526      -2.4513      1.00000
    527      -2.4431      1.00000
    528      -2.4294      1.00000
    529      -2.4170      1.00000
    530      -2.4051      1.00000
    531      -2.3937      1.00000
    532      -2.3591      1.00000
    533      -2.3469      1.00000
    534      -2.3407      1.00000
    535      -2.3207      1.00000
    536      -2.3060      1.00000
    537      -2.2809      1.00000
    538      -2.2393      1.00000
    539      -2.2167      1.00000
    540      -2.1937      1.00000
    541      -2.1601      1.00000
    542      -2.1518      1.00000
    543      -2.1222      1.00000
    544      -2.1016      1.00000
    545      -2.0663      1.00000
    546      -2.0631      1.00000
    547      -2.0348      1.00000
    548      -1.9845      1.00000
    549      -1.9507      1.00000
    550      -1.9399      1.00000
    551      -1.9328      1.00000
    552      -1.9185      1.00000
    553      -1.9041      1.00000
    554      -1.8782      1.00000
    555      -1.8699      1.00000
    556      -1.8542      1.00000
    557      -1.8318      1.00000
    558      -1.7944      1.00000
    559      -1.7423      1.00000
    560       0.1283      0.00000
    561       4.7431      0.00000
    562       4.8192      0.00000
    563       5.1772      0.00000
    564       5.2817      0.00000
    565       5.3078      0.00000
    566       5.7766      0.00000
    567       6.9471      0.00000
    568       7.0361      0.00000
    569       7.0908      0.00000
    570       7.1330      0.00000
    571       7.1959      0.00000
    572       7.2413      0.00000
    573       7.3079      0.00000
    574       7.3572      0.00000
    575       7.3866      0.00000
    576       7.4943      0.00000
    577       7.5156      0.00000
    578       7.5460      0.00000
    579       7.8878      0.00000
    580       8.1950      0.00000
    581       8.2360      0.00000
    582       8.3414      0.00000
    583       8.3747      0.00000
    584       8.3879      0.00000
    585       8.4172      0.00000
    586       8.4364      0.00000
    587       8.4745      0.00000
    588       8.5444      0.00000
    589       8.5627      0.00000
    590       8.5962      0.00000
    591       8.6446      0.00000
    592       8.7552      0.00000
    593       8.7731      0.00000
    594       8.8441      0.00000
    595       8.8578      0.00000
    596       8.8941      0.00000
    597       8.9531      0.00000
    598       8.9885      0.00000
    599       9.0857      0.00000
    600       9.1243      0.00000
    601       9.1336      0.00000
    602       9.1461      0.00000
    603       9.1966      0.00000
    604       9.2107      0.00000
    605       9.2320      0.00000
    606       9.2450      0.00000
    607       9.2645      0.00000
    608       9.2831      0.00000
    609       9.2927      0.00000
    610       9.3042      0.00000
    611       9.3261      0.00000
    612       9.3415      0.00000
    613       9.3641      0.00000
    614       9.3852      0.00000
    615       9.3975      0.00000
    616       9.4031      0.00000
    617       9.4394      0.00000
    618       9.4672      0.00000
    619       9.4790      0.00000
    620       9.4886      0.00000
    621       9.5427      0.00000
    622       9.5439      0.00000
    623       9.5742      0.00000
    624       9.5983      0.00000
    625       9.6335      0.00000
    626       9.6359      0.00000
    627       9.6672      0.00000
    628       9.7216      0.00000
    629       9.7299      0.00000
    630       9.7436      0.00000
    631       9.7543      0.00000
    632       9.7594      0.00000
    633       9.7702      0.00000
    634       9.7872      0.00000
    635       9.7979      0.00000
    636       9.7996      0.00000
    637       9.8065      0.00000
    638       9.8266      0.00000
    639       9.8377      0.00000
    640       9.8587      0.00000
    641       9.8775      0.00000
    642       9.8945      0.00000
    643       9.9278      0.00000
    644       9.9563      0.00000
    645       9.9709      0.00000
    646       9.9997      0.00000
    647      10.0719      0.00000
    648      10.0852      0.00000
    649      10.0998      0.00000
    650      10.1189      0.00000
    651      10.1549      0.00000
    652      10.1810      0.00000
    653      10.1846      0.00000
    654      10.2051      0.00000
    655      10.2181      0.00000
    656      10.2264      0.00000
    657      10.2505      0.00000
    658      10.2719      0.00000
    659      10.3056      0.00000
    660      10.3200      0.00000
    661      10.3414      0.00000
    662      10.3504      0.00000
    663      10.3610      0.00000
    664      10.3902      0.00000
    665      10.4017      0.00000
    666      10.4157      0.00000
    667      10.4525      0.00000
    668      10.4777      0.00000
    669      10.4961      0.00000
    670      10.5248      0.00000
    671      10.5330      0.00000
    672      10.5450      0.00000
    673      10.5679      0.00000
    674      10.5908      0.00000
    675      10.5961      0.00000
    676      10.6242      0.00000
    677      10.6306      0.00000
    678      10.6484      0.00000
    679      10.6683      0.00000
    680      10.6891      0.00000
    681      10.7087      0.00000
    682      10.7150      0.00000
    683      10.7396      0.00000
    684      10.7488      0.00000
    685      10.7940      0.00000
    686      10.8398      0.00000
    687      10.8570      0.00000
    688      10.8642      0.00000
    689      10.8790      0.00000
    690      10.9126      0.00000
    691      10.9238      0.00000
    692      10.9509      0.00000
    693      10.9658      0.00000
    694      10.9795      0.00000
    695      11.0046      0.00000
    696      11.0248      0.00000
    697      11.0417      0.00000
    698      11.0526      0.00000
    699      11.1061      0.00000
    700      11.1367      0.00000
    701      11.1469      0.00000
    702      11.1760      0.00000
    703      11.1879      0.00000
    704      11.2104      0.00000
    705      11.2296      0.00000
    706      11.2503      0.00000
    707      11.2509      0.00000
    708      11.2872      0.00000
    709      11.3027      0.00000
    710      11.3546      0.00000
    711      11.3607      0.00000
    712      11.4040      0.00000
    713      11.4245      0.00000
    714      11.4279      0.00000
    715      11.4490      0.00000
    716      11.4670      0.00000
    717      11.4820      0.00000
    718      11.4939      0.00000
    719      11.5013      0.00000
    720      11.5383      0.00000
    721      11.5445      0.00000
    722      11.5516      0.00000
    723      11.5845      0.00000
    724      11.6128      0.00000
    725      11.6248      0.00000
    726      11.6466      0.00000
    727      11.6492      0.00000
    728      11.6921      0.00000
    729      11.7061      0.00000
    730      11.7250      0.00000
    731      11.7691      0.00000
    732      11.7763      0.00000
    733      11.7888      0.00000
    734      11.7964      0.00000
    735      11.8330      0.00000
    736      11.8521      0.00000
    737      11.8535      0.00000
    738      11.8680      0.00000
    739      11.8958      0.00000
    740      11.9027      0.00000
    741      11.9157      0.00000
    742      11.9266      0.00000
    743      11.9314      0.00000
    744      11.9568      0.00000
    745      11.9676      0.00000
    746      11.9916      0.00000
    747      12.0083      0.00000
    748      12.0153      0.00000
    749      12.0318      0.00000
    750      12.0402      0.00000
    751      12.0589      0.00000
    752      12.0638      0.00000
    753      12.0732      0.00000
    754      12.0768      0.00000
    755      12.1144      0.00000
    756      12.1175      0.00000
    757      12.1395      0.00000
    758      12.1529      0.00000
    759      12.1602      0.00000
    760      12.1726      0.00000
    761      12.1844      0.00000
    762      12.2104      0.00000
    763      12.2253      0.00000
    764      12.2503      0.00000
    765      12.2558      0.00000
    766      12.2716      0.00000
    767      12.2826      0.00000
    768      12.3317      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
-14.200  -0.000  -0.015 -13.239  -0.000  -0.014   0.001  -0.002
 -0.000 -14.224  -0.004  -0.000 -13.261  -0.003  -0.001   0.002
 -0.015  -0.004 -14.231  -0.014  -0.003 -13.268   0.001  -0.001
-13.239  -0.000  -0.014 -12.342  -0.000  -0.012   0.001  -0.002
 -0.000 -13.261  -0.003  -0.000 -12.362  -0.003  -0.001   0.002
 -0.014  -0.003 -13.268  -0.012  -0.003 -12.368   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.688
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.005   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.199  -0.000  -0.015 -13.238  -0.000  -0.014   0.001  -0.002
 -0.000 -14.223  -0.004  -0.000 -13.260  -0.004  -0.001   0.002
 -0.015  -0.004 -14.230  -0.014  -0.004 -13.267   0.001  -0.001
-13.238  -0.000  -0.014 -12.341  -0.000  -0.012   0.001  -0.002
 -0.000 -13.260  -0.004  -0.000 -12.361  -0.003  -0.001   0.002
 -0.014  -0.004 -13.267  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.008
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.005   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.821   0.079  -0.151  -0.828  -0.082   0.138   0.046  -0.001   0.010   0.006   0.010  -0.004  -0.022
  0.079   2.586  -0.020  -0.082  -0.613   0.016  -0.050   0.001  -0.005   0.030  -0.015  -0.001  -0.013
 -0.151  -0.020   2.470   0.138   0.016  -0.502   0.034  -0.000  -0.011  -0.004  -0.012  -0.025   0.008
 -0.828  -0.082   0.138   0.843   0.086  -0.123  -0.051  -0.003  -0.008  -0.007  -0.010   0.004   0.018
 -0.082  -0.613   0.016   0.086   0.652  -0.011   0.056   0.003   0.004  -0.026   0.012   0.002   0.011
  0.138   0.016  -0.502  -0.123  -0.011   0.547  -0.037  -0.002   0.011   0.004   0.009   0.020  -0.006
  0.046  -0.050   0.034  -0.051   0.056  -0.037   0.268   0.013  -0.009   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.000  -0.003   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.011  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.006   0.030  -0.004  -0.007  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.010  -0.015  -0.012  -0.010   0.012   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.002   0.020   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.022  -0.013   0.008   0.018   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003  -0.000  -0.007  -0.003  -0.000   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.001
 -0.003  -0.001   0.000   0.003   0.001   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.002   0.000  -0.001  -0.002  -0.000   0.035   0.001   0.001   0.000   0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000   0.001   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        0.038   6.032   0.031   6.102
    2        0.049   6.049   0.039   6.136
    3        0.040   6.038   0.033   6.112
    4        0.041   6.035   0.032   6.107
    5        0.038   6.034   0.031   6.103
    6        0.040   6.033   0.031   6.104
    7        0.040   6.037   0.033   6.109
    8        0.038   6.032   0.031   6.101
    9        0.038   6.033   0.031   6.101
   10        0.039   6.034   0.032   6.104
   11        0.040   6.033   0.031   6.104
   12        0.039   6.035   0.032   6.106
   13        0.037   6.030   0.030   6.098
   14        0.040   6.037   0.033   6.110
   15        0.045   6.038   0.033   6.116
   16        0.040   6.034   0.032   6.106
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.435   0.466   0.000   0.901
   20        0.425   0.469   0.000   0.894
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.893
   23        0.423   0.465   0.000   0.888
   24        0.424   0.467   0.000   0.891
   25        0.424   0.467   0.000   0.891
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.896
   28        0.425   0.467   0.000   0.892
   29        0.424   0.468   0.000   0.893
   30        0.424   0.466   0.000   0.890
   31        0.423   0.466   0.000   0.890
   32        0.665   1.026   0.000   1.692
   33        0.664   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.689
   35        0.664   1.022   0.000   1.686
   36        0.664   1.023   0.000   1.687
   37        0.664   1.024   0.000   1.689
   38        0.664   1.025   0.000   1.690
   39        0.665   1.027   0.000   1.692
   40        0.665   1.028   0.000   1.693
   41        0.664   1.025   0.000   1.690
   42        0.665   1.026   0.000   1.691
   43        0.663   1.023   0.000   1.686
   44        0.668   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.664   1.024   0.000   1.688
   47        0.672   1.024   0.000   1.696
   48        0.668   1.033   0.000   1.702
   49        0.669   1.031   0.000   1.700
   50        0.665   1.022   0.000   1.688
   51        0.666   1.026   0.000   1.692
   52        0.666   1.025   0.000   1.690
   53        0.667   1.031   0.000   1.698
   54        0.666   1.024   0.000   1.689
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.666   1.024   0.000   1.690
   58        0.666   1.026   0.000   1.692
   59        0.666   1.027   0.000   1.693
   60        0.666   1.026   0.000   1.691
   61        0.666   1.026   0.000   1.692
   62        0.667   1.028   0.000   1.695
   63        0.667   1.027   0.000   1.694
   64        0.670   1.030   0.000   1.700
   65        0.669   1.030   0.000   1.699
   66        0.668   1.027   0.000   1.695
   67        0.668   1.027   0.000   1.694
   68        0.667   1.026   0.000   1.693
   69        0.667   1.024   0.000   1.691
   70        0.667   1.023   0.000   1.690
   71        0.667   1.025   0.000   1.692
   72        0.667   1.026   0.000   1.693
   73        0.667   1.024   0.000   1.691
   74        0.670   1.030   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.668   1.021   0.000   1.690
   78        0.669   1.028   0.000   1.697
   79        0.668   1.027   0.000   1.696
   80        1.558   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.698   0.000   5.255
   83        1.558   3.693   0.000   5.251
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.696   0.000   5.254
   87        1.596   3.354   0.000   4.949
   88        1.558   3.695   0.000   5.253
   89        1.558   3.697   0.000   5.255
   90        1.558   3.696   0.000   5.253
   91        1.557   3.696   0.000   5.253
   92        1.557   3.696   0.000   5.253
   93        1.558   3.697   0.000   5.255
   94        1.558   3.698   0.000   5.256
   95        1.558   3.699   0.000   5.257
   96        1.560   3.736   0.000   5.296
   97        1.559   3.731   0.000   5.290
   98        1.559   3.730   0.000   5.289
   99        1.559   3.730   0.000   5.289
  100        1.558   3.729   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.730   0.000   5.288
  103        1.558   3.730   0.000   5.288
  104        1.558   3.730   0.000   5.288
  105        1.559   3.731   0.000   5.289
  106        1.559   3.728   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.729   0.000   5.287
  109        1.559   3.730   0.000   5.289
  110        1.558   3.732   0.000   5.290
  111        1.559   3.729   0.000   5.289
  112        1.559   3.704   0.000   5.263
  113        1.563   3.652   0.000   5.214
  114        1.560   3.694   0.000   5.254
  115        1.558   3.701   0.000   5.260
  116        1.558   3.701   0.000   5.259
  117        1.559   3.701   0.000   5.260
  118        1.560   3.700   0.000   5.260
  119        1.558   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.261
  121        1.559   3.700   0.000   5.259
  122        1.558   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.702   0.000   5.261
  125        1.559   3.702   0.000   5.261
  126        1.559   3.703   0.000   5.261
  127        1.560   3.697   0.000   5.256
  128        1.557   3.745   0.000   5.302
  129        1.557   3.744   0.000   5.301
  130        1.557   3.746   0.000   5.303
  131        1.558   3.744   0.000   5.302
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.745   0.000   5.302
  135        1.557   3.746   0.000   5.302
  136        1.557   3.746   0.000   5.303
  137        1.557   3.746   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.745   0.000   5.302
  140        1.557   3.744   0.000   5.301
  141        1.562   3.722   0.000   5.283
  142        1.557   3.752   0.000   5.309
  143        1.557   3.748   0.000   5.306
  144        1.565   3.636   0.000   5.201
  145        1.561   3.695   0.000   5.255
  146        1.561   3.687   0.000   5.247
  147        1.562   3.688   0.000   5.250
  148        1.560   3.686   0.000   5.246
  149        1.560   3.686   0.000   5.247
  150        1.561   3.686   0.000   5.247
  151        1.561   3.685   0.000   5.246
  152        1.560   3.686   0.000   5.247
  153        1.561   3.686   0.000   5.247
  154        1.561   3.686   0.000   5.247
  155        1.560   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.562   3.687   0.000   5.248
  158        1.561   3.682   0.000   5.242
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.720   0.000   5.283
  162        1.563   3.725   0.000   5.287
  163        1.562   3.722   0.000   5.284
  164        1.562   3.724   0.000   5.286
  165        1.562   3.723   0.000   5.285
  166        1.562   3.724   0.000   5.287
  167        1.562   3.723   0.000   5.285
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.562   3.723   0.000   5.285
  171        1.563   3.722   0.000   5.285
  172        1.562   3.723   0.000   5.285
  173        1.563   3.725   0.000   5.287
  174        1.562   3.720   0.000   5.282
  175        1.566   3.721   0.000   5.287
  176        1.560   3.693   0.000   5.254
  177        1.562   3.687   0.000   5.249
  178        1.565   3.640   0.000   5.204
  179        1.560   3.694   0.000   5.254
  180        1.561   3.694   0.000   5.254
  181        1.561   3.692   0.000   5.252
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.560   3.693   0.000   5.254
  185        1.561   3.696   0.000   5.257
  186        1.561   3.693   0.000   5.253
  187        1.561   3.693   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.560   3.691   0.000   5.251
  190        1.561   3.691   0.000   5.252
  191        1.561   3.691   0.000   5.252
  192        1.560   3.733   0.000   5.293
  193        1.560   3.730   0.000   5.291
  194        1.560   3.730   0.000   5.290
  195        1.560   3.730   0.000   5.291
  196        1.560   3.733   0.000   5.293
  197        1.561   3.731   0.000   5.292
  198        1.561   3.734   0.000   5.295
  199        1.561   3.734   0.000   5.295
  200        1.561   3.734   0.000   5.294
  201        1.560   3.734   0.000   5.295
  202        1.560   3.731   0.000   5.292
  203        1.560   3.733   0.000   5.293
  204        1.560   3.732   0.000   5.292
  205        1.562   3.738   0.000   5.299
  206        1.565   3.721   0.000   5.286
  207        1.560   3.732   0.000   5.292
  208        0.443   0.675   5.758   6.876
--------------------------------------------------
tot        239.145 628.275   6.272 873.691



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.006   0.000   0.000   0.006
    2        0.010   0.001   0.000   0.011
    3        0.006  -0.000  -0.000   0.005
    4        0.007   0.000   0.000   0.007
    5        0.005   0.000   0.000   0.005
    6        0.007   0.000   0.000   0.007
    7        0.005   0.000   0.000   0.006
    8        0.006   0.000   0.000   0.006
    9        0.005   0.000   0.000   0.005
   10        0.005   0.000   0.000   0.006
   11        0.007   0.000   0.000   0.007
   12        0.005   0.000   0.000   0.006
   13        0.006   0.000   0.000   0.006
   14        0.006  -0.000  -0.000   0.006
   15        0.011   0.000   0.000   0.011
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.002  -0.003   0.000  -0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001  -0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001  -0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001   0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47       -0.000  -0.008   0.000  -0.009
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001   0.001   0.000   0.002
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001   0.000   0.000   0.002
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001   0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.001   0.000   0.002
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.002   0.000   0.000   0.002
   84        0.010   0.102   0.000   0.111
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.018   0.719   0.000   0.737
   88        0.001  -0.001   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.000
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.000
   96        0.001   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.002  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.003   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.002  -0.001   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.002  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.010   0.104   0.000   0.115
  114        0.004   0.014   0.000   0.018
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.002   0.002   0.000   0.004
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.000   0.000   0.001
  125        0.001  -0.001   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.002   0.001   0.000   0.003
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.002  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.002   0.000   0.000   0.002
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.005   0.035   0.000   0.041
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.127
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.002  -0.000   0.000   0.002
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.003   0.001   0.000   0.004
  176        0.001  -0.000   0.000   0.001
  177        0.003   0.007   0.000   0.010
  178        0.010   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.002   0.005   0.000   0.007
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.001   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.001   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.002  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.002   0.001   0.000   0.003
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.001   0.001   0.000   0.003
  206        0.004   0.015   0.000   0.019
  207        0.001  -0.000   0.000   0.001
  208        0.009   0.068   4.206   4.284
--------------------------------------------------
tot          0.383   1.308   4.207   5.898

    FORLOC:  cpu time      0.0420: real time      0.0422
    FORHF :  cpu time    155.1028: real time    155.8048
    FORNL :  cpu time      0.7523: real time      0.7551
    STRESS:  cpu time      2.1016: real time      2.1098
    FORCOR:  cpu time      0.1987: real time      0.1995
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14663.10957-13303.28788-14447.87385   324.26421  -147.01822   899.48880
  Hartree  8635.27157  9755.68456  8698.83098   194.63354  -126.51207   709.39930
  E(xc)   -3261.93327 -3258.65170 -3261.73561    -1.09739    -0.09295     0.25739
  Local   -9815.55273-12276.26729-10060.71193  -516.54588   290.46023 -1606.65578
  n-local  -533.35638  -573.35787  -537.17459    14.21444     1.72647    -2.27945
  augment   651.10211   657.18634   650.87508    -3.30546    -1.42996    -0.41178
  Kinetic 19632.68953 19642.63233 19617.03938    -8.65214    -6.68643    -1.26215
  Fock    -3084.09982 -3081.99581 -3084.66690    -0.75290    -0.25131     0.29666
  -------------------------------------------------------------------------------------
  Total     -41.76817   -40.83694   -28.19705     2.75841    10.19575    -1.16701
  in kB     -22.08036   -21.58807   -14.90611     1.45821     5.38989    -0.61693
  external pressure =      -19.52 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
 -----------------------------------------------------------------------------------------------
   0.389E+01 -.229E+02 0.246E+02   -.420E+01 0.225E+02 -.242E+02   0.227E+00 0.314E+00 -.315E+00
   0.101E+01 -.532E+02 0.183E+02   -.115E+01 0.514E+02 -.180E+02   0.106E+00 0.131E+01 -.194E+00
   -.107E+02 0.175E+02 0.374E+02   0.102E+02 -.176E+02 -.368E+02   0.331E+00 0.627E-01 -.499E+00
   -.195E+01 0.448E+01 0.230E+02   0.151E+01 -.446E+01 -.226E+02   0.324E+00 -.150E-01 -.315E+00
   0.466E+01 -.595E+01 0.285E+02   -.493E+01 0.569E+01 -.280E+02   0.198E+00 0.192E+00 -.375E+00
   0.978E+01 -.157E+02 0.257E+02   -.991E+01 0.151E+02 -.252E+02   0.940E-01 0.433E+00 -.388E+00
   0.780E+01 -.404E+01 0.318E+02   -.814E+01 0.382E+01 -.312E+02   0.254E+00 0.163E+00 -.424E+00
   0.101E+02 0.144E-01 0.231E+02   -.103E+02 -.206E+00 -.227E+02   0.172E+00 0.140E+00 -.307E+00
   0.143E+01 0.270E+01 -.224E+02   -.115E+01 -.241E+01 0.220E+02   -.201E+00 -.212E+00 0.357E+00
   0.204E+00 0.235E+01 -.315E+02   0.675E-01 -.218E+01 0.309E+02   -.197E+00 -.125E+00 0.461E+00
   -.346E+01 0.731E+01 -.131E+02   0.375E+01 -.716E+01 0.128E+02   -.216E+00 -.107E+00 0.251E+00
   -.489E+01 0.113E+02 -.301E+02   0.514E+01 -.109E+02 0.295E+02   -.181E+00 -.269E+00 0.417E+00
   -.952E+01 0.329E+01 -.199E+02   0.984E+01 -.301E+01 0.195E+02   -.241E+00 -.209E+00 0.298E+00
   -.164E+02 0.480E+01 -.604E+02   0.166E+02 -.463E+01 0.595E+02   -.159E+00 -.125E+00 0.612E+00
   -.191E+02 -.225E+02 0.306E+02   0.193E+02 0.221E+02 -.297E+02   -.168E+00 0.302E+00 -.609E+00
   -.274E+01 0.119E+02 -.365E+02   0.303E+01 -.114E+02 0.358E+02   -.212E+00 -.315E+00 0.506E+00
   -.147E+02 -.152E+01 -.654E+01   0.138E+02 0.124E+01 0.584E+01   0.963E+00 0.305E+00 0.730E+00
   -.115E+02 -.461E+01 -.673E+01   0.107E+02 0.398E+01 0.594E+01   0.877E+00 0.684E+00 0.823E+00
   -.271E+02 -.501E+01 -.101E+02   0.224E+02 0.503E+01 0.836E+01   0.506E+01 -.141E-01 0.181E+01
   -.100E+02 -.875E+01 -.462E+01   0.961E+01 0.805E+01 0.396E+01   0.420E+00 0.768E+00 0.689E+00
   -.111E+02 -.667E+01 -.813E+01   0.104E+02 0.609E+01 0.729E+01   0.763E+00 0.632E+00 0.878E+00
   -.119E+02 -.514E+01 -.527E+01   0.112E+02 0.444E+01 0.455E+01   0.744E+00 0.759E+00 0.748E+00
   -.138E+02 -.373E+01 -.572E+01   0.130E+02 0.354E+01 0.480E+01   0.887E+00 0.226E+00 0.960E+00
   0.132E+02 0.699E+01 0.739E+01   -.125E+02 -.650E+01 -.651E+01   -.766E+00 -.543E+00 -.930E+00
   0.121E+02 0.539E+01 0.384E+01   -.115E+02 -.475E+01 -.339E+01   -.645E+00 -.696E+00 -.469E+00
   0.139E+02 0.672E+01 0.999E+01   -.132E+02 -.615E+01 -.939E+01   -.742E+00 -.623E+00 -.615E+00
   0.125E+02 0.926E+01 0.480E+01   -.118E+02 -.854E+01 -.403E+01   -.784E+00 -.793E+00 -.800E+00
   0.953E+01 0.529E+01 0.731E+01   -.871E+01 -.482E+01 -.653E+01   -.865E+00 -.518E+00 -.812E+00
   0.100E+02 0.144E+01 0.115E+01   -.929E+01 -.670E+00 -.636E+00   -.764E+00 -.832E+00 -.534E+00
   0.114E+02 0.871E+01 0.910E+01   -.106E+02 -.807E+01 -.814E+01   -.786E+00 -.700E+00 -.101E+01
   0.115E+02 0.787E+01 0.166E+01   -.107E+02 -.737E+01 -.103E+01   -.925E+00 -.550E+00 -.656E+00
   -.174E+02 -.144E+02 -.151E+02   0.195E+02 0.144E+02 0.148E+02   -.198E+01 0.614E-01 0.252E+00
   -.167E+02 -.180E+02 -.235E+02   0.190E+02 0.181E+02 0.228E+02   -.220E+01 -.129E+00 0.693E+00
   -.233E+02 -.111E+02 -.102E+02   0.255E+02 0.115E+02 0.963E+01   -.213E+01 -.412E+00 0.546E+00
   -.186E+02 -.608E+01 -.227E+02   0.208E+02 0.622E+01 0.222E+02   -.213E+01 -.137E+00 0.473E+00
   -.184E+02 -.117E+02 -.163E+02   0.205E+02 0.118E+02 0.158E+02   -.213E+01 -.137E+00 0.502E+00
   -.179E+02 -.132E+02 -.193E+02   0.201E+02 0.135E+02 0.188E+02   -.213E+01 -.292E+00 0.556E+00
   -.158E+02 -.101E+02 -.138E+02   0.182E+02 0.109E+02 0.135E+02   -.240E+01 -.851E+00 0.327E+00
   -.174E+02 -.109E+02 -.195E+02   0.196E+02 0.112E+02 0.190E+02   -.217E+01 -.318E+00 0.521E+00
   0.260E+02 0.923E+01 0.184E+02   -.285E+02 -.960E+01 -.179E+02   0.245E+01 0.375E+00 -.521E+00
   0.210E+02 0.119E+02 0.186E+02   -.231E+02 -.122E+02 -.178E+02   0.210E+01 0.347E+00 -.793E+00
   0.188E+02 0.155E+02 0.181E+02   -.209E+02 -.158E+02 -.177E+02   0.209E+01 0.246E+00 -.483E+00
   0.222E+02 0.143E+02 0.173E+02   -.242E+02 -.143E+02 -.171E+02   0.196E+01 -.657E-01 -.273E+00
   -.942E+00 0.692E+01 0.187E+02   -.158E+01 -.782E+01 -.179E+02   0.249E+01 0.902E+00 -.865E+00
   0.181E+02 0.119E+02 0.152E+02   -.200E+02 -.123E+02 -.147E+02   0.192E+01 0.383E+00 -.483E+00
   0.175E+02 0.145E+02 0.156E+02   -.197E+02 -.150E+02 -.150E+02   0.214E+01 0.504E+00 -.623E+00
   0.318E+02 0.146E+02 0.141E+02   -.267E+02 -.131E+02 -.140E+02   -.504E+01 -.147E+01 -.103E+00
   -.748E+01 0.705E+01 -.219E+02   0.986E+01 -.729E+01 0.197E+02   -.234E+01 0.231E+00 0.225E+01
   0.572E+01 0.196E+01 -.402E+02   -.272E+01 -.215E+01 0.375E+02   -.296E+01 0.181E+00 0.270E+01
   -.134E+02 0.115E+02 -.177E+02   0.145E+02 -.111E+02 0.164E+02   -.109E+01 -.414E+00 0.131E+01
   -.865E+01 0.114E+02 -.275E+02   0.109E+02 -.112E+02 0.248E+02   -.223E+01 -.205E+00 0.273E+01
   -.826E+01 0.861E+01 -.247E+02   0.106E+02 -.853E+01 0.221E+02   -.228E+01 -.861E-01 0.254E+01
   -.122E+02 0.555E+01 -.299E+02   0.141E+02 -.558E+01 0.270E+02   -.187E+01 0.371E-01 0.287E+01
   -.192E+01 0.120E+02 -.229E+02   0.564E+01 -.114E+02 0.212E+02   -.366E+01 -.532E+00 0.171E+01
   -.683E+01 0.127E+02 -.256E+02   0.929E+01 -.124E+02 0.232E+02   -.243E+01 -.286E+00 0.244E+01
   0.121E+02 -.132E+02 0.247E+02   -.145E+02 0.130E+02 -.223E+02   0.232E+01 0.174E+00 -.241E+01
   0.992E+01 -.121E+02 0.232E+02   -.124E+02 0.117E+02 -.207E+02   0.247E+01 0.422E+00 -.250E+01
   0.912E+01 -.422E+01 0.243E+02   -.116E+02 0.390E+01 -.217E+02   0.242E+01 0.327E+00 -.250E+01
   0.632E+01 -.791E+01 0.271E+02   -.894E+01 0.781E+01 -.246E+02   0.259E+01 0.958E-01 -.254E+01
   0.205E+01 -.159E+02 0.234E+02   -.436E+01 0.156E+02 -.208E+02   0.227E+01 0.281E+00 -.252E+01
   0.504E+01 -.125E+02 0.231E+02   -.732E+01 0.120E+02 -.204E+02   0.224E+01 0.564E+00 -.267E+01
   0.650E+01 -.931E+01 0.206E+02   -.884E+01 0.937E+01 -.178E+02   0.230E+01 -.636E-01 -.268E+01
   0.101E+02 -.811E+01 0.249E+02   -.124E+02 0.921E+01 -.218E+02   0.227E+01 -.108E+01 -.303E+01
   0.229E+01 -.215E+02 0.807E+01   -.560E+01 0.202E+02 -.580E+01   0.327E+01 0.125E+01 -.224E+01
   -.726E-01 -.981E+01 -.133E+02   -.327E+01 0.790E+01 0.153E+02   0.329E+01 0.187E+01 -.192E+01
   0.500E+01 -.143E+02 -.838E+01   -.824E+01 0.123E+02 0.105E+02   0.318E+01 0.194E+01 -.213E+01
   -.362E+00 -.163E+02 -.158E+02   -.294E+01 0.144E+02 0.164E+02   0.324E+01 0.188E+01 -.647E+00
   0.208E+01 -.182E+02 -.101E+02   -.520E+01 0.163E+02 0.121E+02   0.306E+01 0.193E+01 -.196E+01
   0.242E+01 -.170E+02 -.139E+02   -.551E+01 0.152E+02 0.159E+02   0.304E+01 0.180E+01 -.195E+01
   0.139E+01 -.166E+02 -.632E+01   -.449E+01 0.144E+02 0.869E+01   0.305E+01 0.221E+01 -.232E+01
   0.130E+01 -.159E+02 -.132E+02   -.445E+01 0.140E+02 0.151E+02   0.310E+01 0.182E+01 -.182E+01
   0.363E+00 0.159E+02 0.133E+02   0.278E+01 -.140E+02 -.152E+02   -.310E+01 -.188E+01 0.181E+01
   -.363E+01 0.150E+02 0.942E+01   0.560E+01 -.136E+02 -.121E+02   -.194E+01 -.147E+01 0.261E+01
   0.139E+02 0.258E+02 0.227E+02   -.103E+02 -.240E+02 -.247E+02   -.347E+01 -.172E+01 0.189E+01
   -.115E+01 0.174E+02 0.108E+02   0.435E+01 -.157E+02 -.128E+02   -.315E+01 -.168E+01 0.203E+01
   -.222E+01 0.169E+02 0.121E+02   0.562E+01 -.151E+02 -.140E+02   -.335E+01 -.183E+01 0.186E+01
   0.778E+00 0.132E+02 0.583E+01   0.388E+01 -.124E+02 -.877E+01   -.460E+01 -.733E+00 0.290E+01
   -.547E+01 0.195E+02 0.185E+02   0.850E+01 -.172E+02 -.203E+02   -.298E+01 -.225E+01 0.171E+01
   -.123E+01 0.188E+02 0.110E+02   0.446E+01 -.166E+02 -.130E+02   -.318E+01 -.217E+01 0.192E+01
   0.680E+02 0.636E+02 -.177E+02   -.806E+02 -.769E+02 0.240E+02   0.102E+02 0.108E+02 -.518E+01
   0.665E+02 0.645E+02 -.225E+02   -.792E+02 -.773E+02 0.290E+02   0.102E+02 0.104E+02 -.529E+01
   0.640E+02 0.694E+02 -.199E+02   -.766E+02 -.824E+02 0.266E+02   0.101E+02 0.105E+02 -.546E+01
   0.661E+02 0.692E+02 -.183E+02   -.786E+02 -.824E+02 0.248E+02   0.101E+02 0.107E+02 -.531E+01
   -.241E+02 0.899E+02 -.375E+02   0.928E+01 -.105E+03 0.441E+02   0.121E+02 0.118E+02 -.534E+01
   0.602E+02 0.669E+02 -.240E+02   -.726E+02 -.799E+02 0.307E+02   0.100E+02 0.105E+02 -.547E+01
   0.647E+02 0.680E+02 -.222E+02   -.775E+02 -.806E+02 0.287E+02   0.103E+02 0.103E+02 -.527E+01
   0.648E+02 0.626E+02 -.275E+02   -.767E+02 -.738E+02 0.336E+02   0.959E+01 0.895E+01 -.488E+01
   -.676E+02 -.720E+02 0.262E+02   0.804E+02 0.846E+02 -.326E+02   -.103E+02 -.102E+02 0.516E+01
   -.640E+02 -.753E+02 0.122E+02   0.767E+02 0.878E+02 -.189E+02   -.103E+02 -.102E+02 0.538E+01
   -.709E+02 -.619E+02 0.274E+02   0.837E+02 0.746E+02 -.341E+02   -.104E+02 -.102E+02 0.540E+01
   -.686E+02 -.518E+02 0.997E+01   0.814E+02 0.641E+02 -.167E+02   -.104E+02 -.100E+02 0.546E+01
   -.621E+02 -.638E+02 0.234E+02   0.747E+02 0.766E+02 -.301E+02   -.102E+02 -.104E+02 0.537E+01
   -.621E+02 -.693E+02 0.195E+02   0.743E+02 0.829E+02 -.261E+02   -.991E+01 -.110E+02 0.539E+01
   -.596E+02 -.660E+02 0.294E+02   0.726E+02 0.791E+02 -.366E+02   -.105E+02 -.106E+02 0.585E+01
   -.614E+02 -.636E+02 0.187E+02   0.741E+02 0.766E+02 -.253E+02   -.102E+02 -.106E+02 0.532E+01
   -.355E+02 -.525E+02 -.749E+02   0.437E+02 0.601E+02 0.908E+02   -.657E+01 -.613E+01 -.129E+02
   -.153E+02 -.531E+02 -.101E+03   0.201E+02 0.615E+02 0.119E+03   -.390E+01 -.686E+01 -.140E+02
   -.333E+02 -.462E+02 -.765E+02   0.412E+02 0.535E+02 0.928E+02   -.639E+01 -.584E+01 -.132E+02
   -.317E+02 -.449E+02 -.922E+02   0.389E+02 0.538E+02 0.108E+03   -.581E+01 -.726E+01 -.131E+02
   -.283E+02 -.494E+02 -.860E+02   0.351E+02 0.575E+02 0.102E+03   -.552E+01 -.659E+01 -.131E+02
   -.320E+02 -.488E+02 -.913E+02   0.396E+02 0.565E+02 0.107E+03   -.609E+01 -.624E+01 -.130E+02
   -.228E+02 -.448E+02 -.785E+02   0.292E+02 0.515E+02 0.951E+02   -.521E+01 -.542E+01 -.135E+02
   -.294E+02 -.421E+02 -.868E+02   0.367E+02 0.499E+02 0.102E+03   -.592E+01 -.632E+01 -.127E+02
   0.335E+02 0.442E+02 0.895E+02   -.404E+02 -.523E+02 -.106E+03   0.561E+01 0.657E+01 0.131E+02
   0.299E+02 0.424E+02 0.842E+02   -.366E+02 -.512E+02 -.997E+02   0.543E+01 0.718E+01 0.126E+02
   0.466E+02 0.556E+02 0.908E+02   -.555E+02 -.636E+02 -.106E+03   0.723E+01 0.651E+01 0.127E+02
   0.331E+02 0.498E+02 0.861E+02   -.409E+02 -.576E+02 -.102E+03   0.637E+01 0.636E+01 0.130E+02
   0.258E+02 0.410E+02 0.870E+02   -.331E+02 -.491E+02 -.103E+03   0.591E+01 0.653E+01 0.128E+02
   0.299E+02 0.421E+02 0.801E+02   -.379E+02 -.512E+02 -.953E+02   0.641E+01 0.735E+01 0.123E+02
   0.288E+02 0.373E+02 0.845E+02   -.363E+02 -.444E+02 -.996E+02   0.608E+01 0.579E+01 0.123E+02
   0.342E+02 0.509E+02 0.846E+02   -.421E+02 -.582E+02 -.101E+03   0.637E+01 0.593E+01 0.135E+02
   -.105E+03 -.407E+01 0.913E+01   0.122E+03 0.743E+01 -.116E+02   -.141E+02 -.272E+01 0.196E+01
   -.637E+02 -.143E+02 -.792E+02   0.839E+02 0.147E+02 0.761E+02   -.165E+02 -.312E+00 0.254E+01
   -.121E+03 0.420E+01 0.958E+01   0.139E+03 -.242E+01 -.778E+01   -.142E+02 -.145E+01 -.149E+01
   -.101E+03 0.177E+01 0.645E+01   0.119E+03 0.267E+00 -.866E+01   -.143E+02 -.165E+01 0.176E+01
   -.101E+03 -.128E+01 0.791E+01   0.118E+03 0.261E+01 -.102E+02   -.142E+02 -.109E+01 0.186E+01
   -.101E+03 -.410E+01 0.770E+01   0.119E+03 0.543E+01 -.101E+02   -.144E+02 -.109E+01 0.194E+01
   -.991E+02 0.227E+01 0.139E+02   0.117E+03 -.833E+00 -.172E+02   -.141E+02 -.117E+01 0.270E+01
   -.100E+03 0.148E+01 0.896E+01   0.118E+03 0.439E+00 -.114E+02   -.141E+02 -.157E+01 0.194E+01
   0.106E+03 -.178E+01 -.903E+01   -.123E+03 -.385E-02 0.110E+02   0.142E+02 0.145E+01 -.158E+01
   0.103E+03 -.458E+00 -.900E+01   -.121E+03 -.992E+00 0.115E+02   0.142E+02 0.118E+01 -.203E+01
   0.103E+03 0.838E+01 -.134E+02   -.121E+03 -.108E+02 0.160E+02   0.140E+02 0.193E+01 -.212E+01
   0.103E+03 0.702E+01 -.399E+01   -.121E+03 -.966E+01 0.647E+01   0.142E+02 0.214E+01 -.198E+01
   0.924E+02 -.125E+02 -.164E+02   -.110E+03 0.105E+02 0.184E+02   0.141E+02 0.159E+01 -.161E+01
   0.960E+02 -.461E+01 -.117E+02   -.113E+03 0.307E+01 0.139E+02   0.141E+02 0.126E+01 -.178E+01
   0.981E+02 0.558E+01 -.123E+02   -.116E+03 -.755E+01 0.146E+02   0.144E+02 0.161E+01 -.184E+01
   0.104E+03 0.132E+02 -.657E+01   -.123E+03 -.170E+02 0.936E+01   0.149E+02 0.307E+01 -.223E+01
   -.696E+02 -.252E+02 -.274E+02   0.777E+02 0.296E+02 0.364E+02   -.657E+01 -.354E+01 -.729E+01
   -.627E+02 -.229E+02 -.521E+02   0.718E+02 0.292E+02 0.589E+02   -.731E+01 -.508E+01 -.551E+01
   -.559E+02 -.216E+02 -.392E+02   0.641E+02 0.264E+02 0.474E+02   -.660E+01 -.389E+01 -.666E+01
   -.644E+02 -.299E+02 -.551E+02   0.739E+02 0.346E+02 0.633E+02   -.766E+01 -.381E+01 -.666E+01
   -.600E+02 -.267E+02 -.429E+02   0.683E+02 0.319E+02 0.515E+02   -.670E+01 -.422E+01 -.698E+01
   -.588E+02 -.217E+02 -.497E+02   0.667E+02 0.259E+02 0.583E+02   -.638E+01 -.344E+01 -.697E+01
   -.590E+02 -.230E+02 -.414E+02   0.673E+02 0.275E+02 0.493E+02   -.668E+01 -.371E+01 -.637E+01
   -.589E+02 -.211E+02 -.510E+02   0.667E+02 0.250E+02 0.596E+02   -.630E+01 -.318E+01 -.695E+01
   0.621E+02 0.274E+02 0.474E+02   -.704E+02 -.324E+02 -.555E+02   0.667E+01 0.399E+01 0.654E+01
   0.607E+02 0.234E+02 0.440E+02   -.686E+02 -.274E+02 -.515E+02   0.638E+01 0.327E+01 0.612E+01
   0.752E+02 0.225E+02 0.496E+02   -.821E+02 -.258E+02 -.570E+02   0.557E+01 0.268E+01 0.598E+01
   0.607E+02 0.245E+02 0.450E+02   -.685E+02 -.289E+02 -.532E+02   0.634E+01 0.350E+01 0.669E+01
   0.587E+02 0.269E+02 0.449E+02   -.666E+02 -.316E+02 -.533E+02   0.645E+01 0.374E+01 0.680E+01
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   0.589E+02 0.241E+02 0.449E+02   -.669E+02 -.283E+02 -.532E+02   0.650E+01 0.343E+01 0.675E+01
   0.124E+02 -.148E+03 -.307E+02   -.126E+02 0.161E+03 0.516E+02   0.171E+00 -.110E+02 -.170E+02
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   0.399E+01 -.763E+02 -.871E+02   -.439E+01 0.902E+02 0.106E+03   0.328E+00 -.113E+02 -.157E+02
   0.629E+01 -.738E+02 -.927E+02   -.661E+01 0.879E+02 0.112E+03   0.272E+00 -.115E+02 -.155E+02
   0.268E+01 -.697E+02 -.853E+02   -.247E+01 0.837E+02 0.105E+03   -.158E+00 -.114E+02 -.157E+02
   0.291E+01 -.722E+02 -.898E+02   -.286E+01 0.867E+02 0.109E+03   -.330E-01 -.117E+02 -.152E+02
   0.124E+00 0.723E+02 0.912E+02   -.636E-01 -.864E+02 -.110E+03   -.553E-01 0.114E+02 0.153E+02
   -.186E+01 0.684E+02 0.845E+02   0.184E+01 -.820E+02 -.105E+03   0.393E-02 0.111E+02 0.162E+02
   0.681E+01 0.766E+02 0.103E+03   -.773E+01 -.904E+02 -.122E+03   0.743E+00 0.112E+02 0.156E+02
   -.387E+01 0.758E+02 0.865E+02   0.397E+01 -.900E+02 -.106E+03   -.883E-01 0.115E+02 0.155E+02
   -.562E+01 0.733E+02 0.910E+02   0.534E+01 -.876E+02 -.110E+03   0.214E+00 0.116E+02 0.153E+02
   -.816E+01 0.660E+02 0.753E+02   0.766E+01 -.796E+02 -.957E+02   0.386E+00 0.110E+02 0.165E+02
   -.463E+01 0.821E+02 0.103E+03   0.443E+01 -.968E+02 -.122E+03   0.160E+00 0.119E+02 0.156E+02
   -.487E+00 0.757E+02 0.838E+02   -.375E-01 -.898E+02 -.103E+03   0.411E+00 0.114E+02 0.157E+02
   0.153E+02 0.881E+01 -.149E+03   -.210E+02 -.103E+02 0.174E+03   0.462E+01 0.122E+01 -.206E+02
   0.212E+02 -.230E+01 -.163E+03   -.274E+02 0.211E+01 0.187E+03   0.499E+01 0.155E+00 -.201E+02
   0.585E+01 0.140E+02 -.135E+03   -.112E+02 -.139E+02 0.160E+03   0.431E+01 -.101E+00 -.202E+02
   0.127E+02 0.136E+02 -.153E+03   -.184E+02 -.141E+02 0.178E+03   0.460E+01 0.398E+00 -.203E+02
   0.115E+02 0.899E+01 -.145E+03   -.167E+02 -.993E+01 0.169E+03   0.417E+01 0.744E+00 -.199E+02
   0.101E+02 0.582E+01 -.152E+03   -.144E+02 -.665E+01 0.177E+03   0.349E+01 0.672E+00 -.201E+02
   0.184E+02 0.118E+02 -.139E+03   -.242E+02 -.113E+02 0.164E+03   0.468E+01 -.393E+00 -.201E+02
   0.140E+02 0.124E+02 -.149E+03   -.192E+02 -.133E+02 0.174E+03   0.420E+01 0.708E+00 -.203E+02
   -.115E+01 -.156E+02 0.149E+03   0.656E+01 0.163E+02 -.174E+03   -.438E+01 -.559E+00 0.202E+02
   -.846E+01 -.100E+02 0.145E+03   0.137E+02 0.107E+02 -.170E+03   -.427E+01 -.520E+00 0.202E+02
   -.133E+02 -.242E+01 0.149E+03   0.188E+02 0.318E+01 -.174E+03   -.442E+01 -.610E+00 0.203E+02
   -.136E+02 -.757E+01 0.149E+03   0.193E+02 0.869E+01 -.174E+03   -.464E+01 -.907E+00 0.202E+02
   -.250E+02 -.198E+02 0.149E+03   0.290E+02 0.206E+02 -.174E+03   -.328E+01 -.623E+00 0.202E+02
   -.146E+02 -.102E+02 0.143E+03   0.197E+02 0.107E+02 -.168E+03   -.409E+01 -.420E+00 0.202E+02
   -.143E+02 -.392E+01 0.137E+03   0.194E+02 0.473E+01 -.161E+03   -.411E+01 -.644E+00 0.197E+02
   -.623E+01 -.638E+01 0.147E+03   0.975E+01 0.119E+02 -.173E+03   -.285E+01 -.449E+01 0.213E+02
   -.105E+03 0.411E+02 -.817E+01   0.125E+03 -.476E+02 0.118E+02   -.161E+02 0.527E+01 -.290E+01
   -.123E+03 0.400E+02 -.137E+02   0.143E+03 -.497E+02 0.158E+02   -.160E+02 0.783E+01 -.169E+01
   -.710E+02 0.118E+03 0.420E+02   0.932E+02 -.124E+03 -.382E+02   -.180E+02 0.483E+01 -.310E+01
   -.107E+03 0.450E+02 -.839E+01   0.127E+03 -.520E+02 0.122E+02   -.160E+02 0.566E+01 -.305E+01
   -.109E+03 0.437E+02 -.565E+01   0.129E+03 -.502E+02 0.905E+01   -.163E+02 0.528E+01 -.274E+01
   -.106E+03 0.399E+02 -.125E+02   0.125E+03 -.450E+02 0.174E+02   -.156E+02 0.412E+01 -.401E+01
   -.109E+03 0.444E+02 -.178E+01   0.130E+03 -.513E+02 0.503E+01   -.168E+02 0.560E+01 -.262E+01
   -.106E+03 0.460E+02 -.884E+01   0.126E+03 -.527E+02 0.122E+02   -.165E+02 0.551E+01 -.273E+01
   0.114E+03 -.441E+02 0.233E+02   -.134E+03 0.503E+02 -.269E+02   0.162E+02 -.504E+01 0.288E+01
   0.109E+03 -.357E+02 0.482E+01   -.129E+03 0.419E+02 -.835E+01   0.163E+02 -.498E+01 0.285E+01
   0.108E+03 -.407E+02 0.116E+02   -.128E+03 0.472E+02 -.155E+02   0.163E+02 -.530E+01 0.315E+01
   0.106E+03 -.407E+02 0.290E+01   -.127E+03 0.464E+02 -.622E+01   0.166E+02 -.466E+01 0.267E+01
   0.105E+03 -.413E+02 0.143E+02   -.124E+03 0.477E+02 -.183E+02   0.159E+02 -.521E+01 0.319E+01
   0.104E+03 -.419E+02 0.626E+00   -.123E+03 0.487E+02 -.434E+01   0.160E+02 -.550E+01 0.299E+01
   0.101E+03 -.458E+02 0.181E+02   -.121E+03 0.524E+02 -.217E+02   0.160E+02 -.530E+01 0.292E+01
   0.107E+03 -.449E+02 0.217E+01   -.127E+03 0.514E+02 -.519E+01   0.162E+02 -.526E+01 0.243E+01
   -.672E+02 -.586E+02 0.688E+02   0.808E+02 0.655E+02 -.822E+02   -.110E+02 -.554E+01 0.109E+02
   -.688E+02 -.568E+02 0.721E+02   0.822E+02 0.637E+02 -.853E+02   -.109E+02 -.556E+01 0.107E+02
   -.701E+02 -.341E+02 0.713E+02   0.837E+02 0.410E+02 -.849E+02   -.110E+02 -.557E+01 0.111E+02
   -.769E+02 -.458E+02 0.796E+02   0.906E+02 0.525E+02 -.932E+02   -.111E+02 -.541E+01 0.110E+02
   -.754E+02 -.516E+02 0.710E+02   0.890E+02 0.582E+02 -.842E+02   -.110E+02 -.531E+01 0.107E+02
   -.732E+02 -.516E+02 0.748E+02   0.871E+02 0.588E+02 -.881E+02   -.112E+02 -.582E+01 0.107E+02
   -.740E+02 -.468E+02 0.712E+02   0.883E+02 0.533E+02 -.844E+02   -.115E+02 -.523E+01 0.107E+02
   -.706E+02 -.467E+02 0.754E+02   0.851E+02 0.534E+02 -.881E+02   -.117E+02 -.537E+01 0.103E+02
   0.772E+02 0.475E+02 -.734E+02   -.913E+02 -.542E+02 0.871E+02   0.113E+02 0.543E+01 -.111E+02
   0.868E+02 0.448E+02 -.769E+02   -.101E+03 -.515E+02 0.893E+02   0.111E+02 0.543E+01 -.100E+02
   0.717E+02 0.523E+02 -.675E+02   -.852E+02 -.595E+02 0.800E+02   0.110E+02 0.589E+01 -.102E+02
   0.720E+02 0.530E+02 -.756E+02   -.859E+02 -.599E+02 0.890E+02   0.112E+02 0.559E+01 -.108E+02
   0.724E+02 0.483E+02 -.749E+02   -.861E+02 -.551E+02 0.885E+02   0.111E+02 0.547E+01 -.110E+02
   0.608E+02 0.418E+02 -.818E+02   -.751E+02 -.481E+02 0.953E+02   0.116E+02 0.516E+01 -.109E+02
   0.919E+02 0.552E+02 -.768E+02   -.105E+03 -.627E+02 0.950E+02   0.105E+02 0.608E+01 -.147E+02
   0.720E+02 0.510E+02 -.771E+02   -.857E+02 -.573E+02 0.905E+02   0.111E+02 0.511E+01 -.109E+02
   -.272E+02 -.262E+02 -.115E+02   0.267E+02 0.254E+02 0.109E+02   0.524E+00 0.820E+00 0.664E+00
 -----------------------------------------------------------------------------------------------
   0.326E+01 -.443E+01 0.264E+01   -.117E-12 -.547E-12 0.229E-12   -.314E+01 0.299E+01 -.208E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59018      2.65456      4.95492         0.000611      0.000194     -0.001435
      1.57687     -1.25724     11.90274        -0.001004      0.000955      0.004786
      1.79989     10.17035      4.98539        -0.000438     -0.000166     -0.000874
     -0.19203      6.56633     11.83567        -0.001056      0.000887      0.000873
     10.92017      2.64719      4.97442        -0.000300     -0.000051      0.000608
      8.94146     -1.04230     11.86149        -0.000694      0.000065     -0.000641
      9.13437     10.15396      5.01464        -0.000104     -0.000666     -0.000205
      7.16545      6.53808     11.83010        -0.000448     -0.000165     -0.000450
     -0.05018      1.23111      1.90080         0.000015     -0.000332      0.001053
     -2.03557     -2.45854      8.76496         0.002132      0.000931     -0.001137
     -1.85548      8.70984      1.93013         0.000784     -0.000415     -0.000092
     -3.85509      5.10019      8.76960         0.001299      0.000893     -0.000311
      7.27120      1.21114      1.92619        -0.001174      0.000383      0.000959
      5.29533     -2.44224      8.75456         0.000186      0.001236      0.000531
      5.38621      8.52451      2.23421         0.000364      0.000793     -0.004056
      3.48876      5.13157      8.74348        -0.000108     -0.000824      0.000919
      1.85830     -5.25502     12.33635        -0.003732      0.002387     -0.000314
      2.03633      5.95375      5.46494        -0.000035      0.000699     -0.000156
     -0.11709      2.34621     12.29090         0.002370     -0.002897      0.002430
     11.19324     -1.59209      5.45824        -0.001617      0.001902      0.000673
      9.17669     -5.23112     12.34099         0.001190     -0.001084     -0.001049
      9.36277      5.93427      5.46860         0.004623      0.001180     -0.000483
      7.38826      2.29344     12.34883        -0.000057     -0.004259      0.001872
     -0.30279      5.45301      1.41196        -0.000423     -0.001780     -0.006990
     -2.28669      1.81081      8.27934        -0.005984     -0.000912     -0.003926
     -2.10399     12.95843      1.40397         0.000658      0.003815      0.000489
     -4.09267      9.28468      8.29851         0.000301     -0.002238      0.002939
      7.02324      5.43667      1.42994         0.000321      0.000304     -0.000050
      5.03225      1.79451      8.29231        -0.001141      0.002030      0.002241
      5.23127     12.94170      1.42257         0.002614     -0.001919     -0.003086
      3.22791      9.33074      8.28977         0.001751     -0.004407      0.003088
      3.82278      5.39488      1.17869         0.003328      0.003656      0.001391
      1.83460      1.76142      8.06012         0.002884     -0.003184      0.002599
      2.03538     12.91339      1.17208        -0.000252     -0.000518      0.002296
      0.03032      9.29452      8.02180         0.003682     -0.001431     -0.006027
     11.15200      5.39480      1.17710         0.005130      0.004113      0.000051
      9.18052      1.74288      8.06615        -0.000561      0.002185      0.002119
      9.36298     12.93320      1.18208         0.000222     -0.000353     -0.002204
      7.36804      9.24569      8.07887         0.002150     -0.007193      0.002954
     -0.27388     -1.51352      5.70350        -0.000871      0.003091      0.001031
     -2.27781     -5.17202     12.56449         0.004000     -0.002585      0.005021
     -2.09718      5.99027      5.69400        -0.003512      0.010715      0.001754
     -4.07036      2.33406     12.57776        -0.005534      0.001452      0.000870
      7.11258     -1.53639      5.71342         0.005470      0.004381     -0.002586
      5.04598     -5.17861     12.58934        -0.000867      0.000237      0.004719
      5.23439      5.99555      5.70511         0.003736      0.001253     -0.003675
      3.41216      2.40787     12.56768         0.001212     -0.000380      0.000380
      3.77483      2.43089      1.04516         0.007266     -0.003713     -0.013429
      1.74953     -1.21901      8.02060        -0.000067     -0.001817     -0.000807
      1.98230      9.93207      1.08595        -0.001916     -0.000068     -0.003577
     -0.01822      6.31762      7.94100        -0.003618     -0.003475     -0.001677
     11.10147      2.40619      1.07808         0.003031     -0.000611      0.001616
      9.17704     -1.24309      7.96862         0.002799      0.002044     -0.004600
      9.33256      9.94564      1.11132         0.002454     -0.007361     -0.000196
      7.31786      6.27074      7.95971         0.000996      0.001144      0.001653
     -0.23816      1.46805      5.79830        -0.010119     -0.008338     -0.005298
     -2.22391     -2.19243     12.67757        -0.004049     -0.001272      0.001311
     -2.06542      8.96490      5.79027        -0.007980     -0.000258      0.000007
     -4.02038      5.31255     12.68283         0.008221     -0.002998      0.001977
      7.08920      1.44980      5.81631        -0.006407      0.000128      0.000081
      5.09322     -2.19776     12.69445        -0.000631      0.004151      0.004711
      5.29261      8.97568      5.82299        -0.004808      0.001439      0.002586
      3.30543      5.36687     12.68974        -0.008175     -0.002035      0.002730
      3.63446     -0.18039      2.69920         0.009127     -0.007730      0.008214
      1.62783     -3.85540      9.61477         0.000304     -0.001160      0.006226
      1.82817      7.31934      2.74334         0.000343     -0.000346     -0.003835
     -0.15335      3.70784      9.58754        -0.003842      0.003016      0.001212
     10.95843     -0.20179      2.74841        -0.002893      0.003021      0.002880
      8.97539     -3.85356      9.62927        -0.003209      0.007089      0.011410
      9.15437      7.31169      2.75310        -0.001265     -0.003060      0.002368
      7.16890      3.65637      9.63007         0.002389     -0.002218     -0.008311
     -0.09078      4.07606      4.13251        -0.006013     -0.015668      0.003185
     -2.08420      0.40647     10.98826         0.000967     -0.004126     -0.002680
     -1.92291     11.55730      4.11311         0.004831     -0.005049      0.001131
     -3.88195      7.92081     11.01755         0.001427      0.001160     -0.001703
      7.23036      4.06179      4.14657         0.000236      0.002394     -0.002459
      5.23312      0.39325     11.00107         0.002076      0.004785      0.001068
      5.48905     11.57642      4.12850        -0.000207      0.000571      0.001001
      3.44259      7.95528     11.00472        -0.002749     -0.000317      0.003296
     -1.79209     -1.97394      5.83009         0.003914      0.000233      0.001863
     -3.80242     -5.61602     12.70375        -0.000912     -0.000580     -0.000055
     -3.62061      5.54338      5.84072        -0.002937     -0.001661     -0.001805
     -5.59572      1.88659     12.71527        -0.002020     -0.000460     -0.001176
      5.61393     -2.05379      5.87627        -0.003102     -0.001398      0.002196
      3.52397     -5.63869     12.72388         0.005884      0.001930      0.003083
      3.70556      5.56295      5.84322        -0.001934      0.001034     -0.001043
      1.74702      1.93523     12.71600        -0.003271      0.000454     -0.000586
      5.35282      5.83682      1.04904        -0.008494     -0.001213     -0.003404
      3.36540      2.18286      7.92207         0.000976      0.001005     -0.001476
      3.56623     13.33859      1.03794        -0.001304     -0.005355      0.000090
      1.56298      9.71914      7.88895        -0.005233      0.001545      0.001719
     12.67774      5.84047      1.03599        -0.003963      0.000725      0.001136
     10.69769      2.21459      7.91863         0.002386     -0.000737      0.003175
     10.88539     13.36769      1.02153         0.002602     -0.000459     -0.001764
      8.89225      9.68817      7.93443        -0.002217     -0.001906      0.000206
      3.91670      1.37121      2.25813         0.000244      0.002862     -0.003480
      1.81402     -2.26012      9.26509         0.001071      0.002749     -0.006682
      2.12052      8.88192      2.30997        -0.002138     -0.000922     -0.001267
      0.10292      5.27333      9.18412        -0.002367      0.001677     -0.000656
     11.21152      1.36618      2.32171        -0.001195      0.004807     -0.000620
      9.27940     -2.29332      9.20423         0.001478     -0.005346      0.001027
      9.41630      8.88375      2.32578        -0.001085      0.003052     -0.005451
      7.43759      5.21590      9.18866        -0.002756     -0.001420     -0.001150
     -0.34857      2.50906      4.55701         0.001635      0.002528      0.000207
     -2.32877     -1.14937     11.43339        -0.000127      0.006715     -0.003176
     -2.23392     10.00350      4.55047        -0.000070      0.001113     -0.001748
     -4.16079      6.35993     11.45111         0.000514      0.000476     -0.000131
      6.96577      2.49911      4.58058         0.001664      0.001095     -0.001359
      4.95634     -1.15191     11.45296         0.001805     -0.003797     -0.000571
      5.18946     10.02269      4.58419        -0.002217      0.000258     -0.000167
      3.16425      6.39163     11.44863         0.000319      0.001327     -0.002134
      5.03450      2.38419      0.08504        -0.001379      0.001381      0.001664
      3.05709     -1.33005      7.12946         0.001441      0.000931     -0.000810
      3.26508      9.86606      0.12383        -0.002913     -0.000351     -0.002222
      1.25064      6.23914      6.99201         0.001798     -0.003002     -0.001735
     12.36286      2.31979      0.11908        -0.004229      0.001836      0.004152
     10.43360     -1.33596      7.00500        -0.002233     -0.001534      0.001742
     10.56645      9.85735      0.12443        -0.002674      0.001294      0.002400
      8.57786      6.20044      6.99898        -0.002277      0.001476      0.001276
     -1.50681      1.54669      6.74841         0.001143      0.002811      0.001254
     -3.48521     -2.10588     13.63456        -0.001731      0.000047     -0.002666
     -3.31547      9.01720      6.76545         0.002432      0.000998     -0.000319
     -5.28097      5.36512     13.64164        -0.000642     -0.003397      0.000901
      5.82251      1.52333      6.76974        -0.001246      0.000300     -0.002967
      3.82754     -2.11765     13.64918         0.005260     -0.000070     -0.001662
      4.02258      9.05062      6.76642         0.001744      0.000815      0.002441
      2.03720      5.35117     13.63780         0.004472     -0.002092     -0.001188
      4.86917     -1.07508      2.12034         0.003158      0.001082      0.001174
      2.87775     -4.66598      8.95533         0.000143     -0.000281      0.001410
      3.06607      6.45136      2.12871        -0.002251     -0.000719      0.000357
      1.08963      2.83655      9.00588         0.000120      0.001512     -0.000559
     12.20239     -1.05967      2.13461         0.005450     -0.001362     -0.002463
     10.19809     -4.74801      9.02866         0.002081     -0.003081      0.000215
     10.38172      6.44367      2.12661        -0.001500      0.002780      0.001721
      8.39477      2.76972      9.02499         0.002481     -0.004357      0.001293
     -1.32715      4.94011      4.74949         0.003371     -0.001381     -0.006644
     -3.28872      1.29282     11.62872         0.003118     -0.002658     -0.004105
     -3.09149     12.48395      4.76003         0.003983      0.001200     -0.003403
     -5.10505      8.81363     11.62251         0.000185     -0.002160      0.000934
      6.00167      4.94690      4.75571        -0.001192      0.003861      0.003164
      3.95066      1.27335     11.60711        -0.001688      0.000417      0.002292
      4.29856     12.49519      4.74072        -0.002376     -0.000744      0.000616
      2.21798      8.82736     11.62791        -0.000253     -0.002369     -0.002526
      3.69811     -0.15928      4.30022         0.001661     -0.000838     -0.003753
      1.73460     -3.93489     11.20973        -0.001285      0.000577     -0.006075
      1.91528      7.28361      4.33912         0.003347     -0.001175     -0.000908
     -0.07704      3.66376     11.19952        -0.000085      0.002755      0.003047
     11.03183     -0.25486      4.34614        -0.000304     -0.002023     -0.001138
      9.03885     -3.89195     11.22958         0.000650      0.001334     -0.003480
      9.23527      7.26964      4.34910        -0.001949      0.002393      0.000844
      7.25052      3.62264     11.23066        -0.000983      0.000759      0.004125
     -0.16691      4.12487      2.53326         0.000565     -0.002309      0.003753
     -2.15706      0.47098      9.39648        -0.002020     -0.001088      0.003066
     -2.01824     11.61711      2.51751         0.000642      0.001869     -0.003703
     -3.95686      7.95390      9.41889        -0.000675      0.002497      0.003205
      7.14539      4.10467      2.54671         0.002067     -0.000792      0.000677
      5.14860      0.45391      9.41284        -0.004756      0.002260     -0.000342
      5.38548     11.59934      2.52954        -0.000665     -0.003800     -0.000993
      3.34888      7.99317      9.40841        -0.002938      0.003755     -0.004809
      3.65396      3.89000      1.75811        -0.000702      0.003328     -0.001433
      1.63497      0.26835      8.67367         0.000836      0.004481     -0.001541
      1.87431     11.40237      1.75803        -0.002790      0.003031      0.002052
     -0.13995      7.79116      8.62140        -0.002478     -0.000274     -0.000404
     10.99536      3.88414      1.75308        -0.002687     -0.003297      0.003983
      9.06811      0.23024      8.65268         0.000464     -0.000702      0.001612
      9.20195     11.42009      1.76647         0.002739      0.004468      0.002537
      7.21057      7.73525      8.66088        -0.000981      0.007642     -0.003571
     -0.11862     -0.00482      5.11912        -0.000196     -0.001078      0.002725
     -2.11482     -3.65978     11.98534         0.001056      0.000957      0.001836
     -1.94064      7.49591      5.09998         0.002089      0.000946      0.003302
     -3.89724      3.84002     11.99533        -0.000238     -0.002820      0.000872
      7.20362     -0.02084      5.13050        -0.000582     -0.000631      0.002021
      5.19730     -3.66697     12.01031         0.001298      0.001273      0.001232
      5.39472      7.50776      5.11453         0.001636     -0.002923     -0.002247
      3.44765      3.88596     11.97662        -0.000936      0.000047      0.001055
      1.31117      4.54826      4.73129         0.001213      0.000608      0.001915
     -0.66356      0.88617     11.58154         0.000885     -0.001243     -0.000602
     -0.48301     11.95593      4.67983         0.003761     -0.001544     -0.000726
     -2.47273      8.37049     11.61886         0.000518     -0.001255     -0.003441
      8.63752      4.52902      4.73308         0.000674     -0.000613     -0.000576
      6.59815      0.90620     11.63325         0.004338      0.000154     -0.000127
      6.90519     12.02092      4.71283         0.000175     -0.002201      0.003969
      4.85406      8.40219     11.59454         0.001559      0.004920     -0.001363
      2.23265     -0.66631      2.11676        -0.000498     -0.003762     -0.006531
      0.23059     -4.34318      9.02678         0.000425      0.000930     -0.002275
      0.42436      6.86441      2.14208        -0.000050      0.000894      0.000203
     -1.55544      3.21594      9.01827         0.002138      0.001884      0.000746
      9.56413     -0.68442      2.13934         0.001500      0.000851     -0.001045
      7.56681     -4.30303      9.02516        -0.002366     -0.004252      0.000147
      7.74247      6.85231      2.16202         0.001071     -0.001113     -0.000303
      5.75720      3.19022      9.04792         0.002738      0.002369      0.002496
      1.15046      1.78497      6.58427         0.003681      0.004036      0.002067
     -0.82522     -1.87688     13.45313         0.000490     -0.000146      0.001516
     -0.66362      9.30095      6.54635         0.003129      0.001265      0.002038
     -2.62032      5.62795     13.45200        -0.001954     -0.006030     -0.002167
      8.48348      1.75895      6.59389         0.004328     -0.000786      0.003673
      6.49015     -1.87402     13.45803        -0.002411     -0.001753     -0.000107
      6.68695      9.26873      6.59860        -0.001840      0.001873      0.000769
      4.69600      5.65544     13.46422         0.001805      0.000605      0.004925
      2.37430      2.11545      0.28489        -0.001122      0.003939     -0.000202
      0.38885     -1.53119      7.19135         0.002247      0.000778      0.001696
      0.60554      9.60576      0.29083         0.002806      0.000935      0.005035
     -1.40896      5.98317      7.17115         0.001090     -0.003229      0.002118
      9.70171      2.09703      0.30769        -0.002895      0.003181     -0.002869
      7.78777     -1.54284      7.19079        -0.004537     -0.003136     -0.001752
      7.92055      9.63821      0.30771        -0.002954      0.002641     -0.002533
      5.91789      5.97539      7.18324        -0.001799     -0.000136     -0.000379
      3.85435     -1.57936      5.47692        -0.000522      0.003906     -0.003392
 -----------------------------------------------------------------------------------
    total drift:                                0.038453     -0.072597     -0.164910


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2089.51737070 eV

  energy  without entropy=    -2089.51737070  energy(sigma->0) =    -2089.51737070



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


    POTLOK:  cpu time      2.9299: real time      2.9387


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.253E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      4.9830: real time      6.2682
    FEWALD:  cpu time      0.0127: real time      0.0128
    ORTHCH:  cpu time      0.6413: real time      0.6439
    POTLOK:  cpu time      2.9207: real time      2.9304
    EDDIAG:  cpu time     82.7890: real time     83.1939
    CHARGE:  cpu time      0.2517: real time      0.2527
 writing wavefunctions
     LOOP+:  cpu time    743.6654: real time    756.7082


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




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


    POTLOK:  cpu time      4.6575: real time      4.6768
    SETDIJ:  cpu time      3.1732: real time      3.1857
    TRIAL :  cpu time    102.4189: real time    102.9309
    CORREC:  cpu time     86.4843: real time     86.8634
    CHARGE:  cpu time      0.2388: real time      0.2397
    --------------------------------------------
      LOOP:  cpu time    196.9863: real time    197.9127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4441633E-02  (-0.3523719E-02)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8938203 magnetization       3.7831240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27089.89984270
  -exchange      EXHF   =      4802.64153144
  -V(xc)+E(xc)   XCENC  =      1968.57916745
  PAW double counting   =    318766.46778220  -317888.88253094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.85495585
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51292854 eV

  energy without entropy =    -2089.51292854  energy(sigma->0) =    -2089.51292854
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2276: real time      0.2286
    SETDIJ:  cpu time      2.6950: real time      2.7044
    TRIAL :  cpu time     85.7350: real time     86.1135
    CORREC:  cpu time     87.9678: real time     88.3827
    CHARGE:  cpu time      0.2383: real time      0.2392
    --------------------------------------------
      LOOP:  cpu time    176.8645: real time    177.6758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3523133E-02  (-0.6270608E-03)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8936031 magnetization       3.7830900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.13978085
  -exchange      EXHF   =      4802.64594330
  -V(xc)+E(xc)   XCENC  =      1968.58185323
  PAW double counting   =    318773.69646819  -317896.11279917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.62405625
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51645168 eV

  energy without entropy =    -2089.51645168  energy(sigma->0) =    -2089.51645168
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2296: real time      0.2306
    SETDIJ:  cpu time      2.6970: real time      2.7052
    TRIAL :  cpu time     85.6037: real time     85.9889
    CORREC:  cpu time     87.2892: real time     87.7212
    CHARGE:  cpu time      0.2355: real time      0.2365
    --------------------------------------------
      LOOP:  cpu time    176.0560: real time    176.8901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6270526E-03  (-0.1151846E-03)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8936980 magnetization       3.7830991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.09018497
  -exchange      EXHF   =      4802.64395110
  -V(xc)+E(xc)   XCENC  =      1968.58035886
  PAW double counting   =    318772.80510532  -317895.21896962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.67325929
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51707873 eV

  energy without entropy =    -2089.51707873  energy(sigma->0) =    -2089.51707873
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2272: real time      0.2283
    SETDIJ:  cpu time      2.7001: real time      2.7086
    TRIAL :  cpu time     85.5476: real time     85.9595
    CORREC:  cpu time     86.5264: real time     86.9432
    CHARGE:  cpu time      0.2373: real time      0.2383
    --------------------------------------------
      LOOP:  cpu time    175.2499: real time    176.0910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151812E-03  (-0.2423626E-04)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937647 magnetization       3.7831105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.06474577
  -exchange      EXHF   =      4802.64394149
  -V(xc)+E(xc)   XCENC  =      1968.58010494
  PAW double counting   =    318772.30343769  -317894.71725265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69859948
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51719391 eV

  energy without entropy =    -2089.51719391  energy(sigma->0) =    -2089.51719391
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2288: real time      0.2298
    SETDIJ:  cpu time      2.6964: real time      2.7048
    TRIAL :  cpu time     85.4920: real time     85.8999
    CORREC:  cpu time     86.5685: real time     86.9891
    CHARGE:  cpu time      0.2514: real time      0.2526
    --------------------------------------------
      LOOP:  cpu time    175.2383: real time    176.0895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2423637E-04  (-0.7655220E-05)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937798 magnetization       3.7831107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.07821484
  -exchange      EXHF   =      4802.64565279
  -V(xc)+E(xc)   XCENC  =      1968.58080802
  PAW double counting   =    318773.21640345  -317895.63020785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.68757958
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51721815 eV

  energy without entropy =    -2089.51721815  energy(sigma->0) =    -2089.51721815
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2312: real time      0.2323
    SETDIJ:  cpu time      2.6973: real time      2.7061
    TRIAL :  cpu time     85.4928: real time     85.8802
    CORREC:  cpu time     86.5703: real time     86.9857
    CHARGE:  cpu time      0.2375: real time      0.2384
    --------------------------------------------
      LOOP:  cpu time    175.2299: real time    176.0508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7654472E-05  (-0.2627461E-05)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937695 magnetization       3.7831091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.08049564
  -exchange      EXHF   =      4802.64596841
  -V(xc)+E(xc)   XCENC  =      1968.58089408
  PAW double counting   =    318774.23153775  -317896.64535065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.68569962
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51722580 eV

  energy without entropy =    -2089.51722580  energy(sigma->0) =    -2089.51722580
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2284: real time      0.2294
    SETDIJ:  cpu time      2.6969: real time      2.7053
    TRIAL :  cpu time     85.5164: real time     85.9173
    CORREC:  cpu time     86.6171: real time     87.0424
    CHARGE:  cpu time      0.2376: real time      0.2386
    --------------------------------------------
      LOOP:  cpu time    175.2974: real time    176.1451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2626984E-05  (-0.1107425E-05)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937644 magnetization       3.7831082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.07613358
  -exchange      EXHF   =      4802.64569624
  -V(xc)+E(xc)   XCENC  =      1968.58071924
  PAW double counting   =    318774.72343221  -317897.13720622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.68965619
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51722843 eV

  energy without entropy =    -2089.51722843  energy(sigma->0) =    -2089.51722843
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2279: real time      0.2289
    SETDIJ:  cpu time      2.6962: real time      2.7046
    TRIAL :  cpu time     85.9775: real time     86.4304
    CORREC:  cpu time     86.5682: real time     86.9889
    CHARGE:  cpu time      0.2365: real time      0.2375
    --------------------------------------------
      LOOP:  cpu time    175.7179: real time    176.6131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108133E-05  (-0.4551487E-06)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937685 magnetization       3.7831092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.07393672
  -exchange      EXHF   =      4802.64562250
  -V(xc)+E(xc)   XCENC  =      1968.58065182
  PAW double counting   =    318774.51691704  -317896.93067622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69172784
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51722954 eV

  energy without entropy =    -2089.51722954  energy(sigma->0) =    -2089.51722954
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2313: real time      0.2323
    SETDIJ:  cpu time      2.6943: real time      2.7021
    TRIAL :  cpu time     85.4855: real time     85.9048
    CORREC:  cpu time     86.5616: real time     86.9881
    EDDIAG:  cpu time     83.1982: real time     83.5844
    CHARGE:  cpu time      0.2825: real time      0.2836
    --------------------------------------------
      LOOP:  cpu time    258.4543: real time    259.7131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4550911E-06  (-0.1819659E-06)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937746 magnetization       3.7831096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.34179923
  -Hartree energ DENC   =    -27090.07382891
  -exchange      EXHF   =      4802.64573308
  -V(xc)+E(xc)   XCENC  =      1968.58066815
  PAW double counting   =    318774.01702587  -317896.43080569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69190246
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51722999 eV

  energy without entropy =    -2089.51722999  energy(sigma->0) =    -2089.51722999
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9258


 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  -5.1318       2  -5.3183       3  -5.0779       4  -5.2061       5  -5.1144
       6  -5.2116       7  -5.1079       8  -5.1601       9  -5.1311      10  -5.1288
      11  -5.2037      12  -5.1162      13  -5.1779      14  -5.0866      15  -5.4204
      16  -5.1883      17 -70.7218      18 -70.7461      19 -71.8366      20 -70.6915
      21 -70.7255      22 -70.7254      23 -70.9169      24 -70.7908      25 -70.7918
      26 -70.7162      27 -70.6993      28 -70.8438      29 -70.7790      30 -70.8108
      31 -70.7562      32 -82.0883      33 -82.0174      34 -82.0456      35 -82.0011
      36 -82.0371      37 -81.9728      38 -82.0736      39 -81.9618      40 -81.9431
      41 -81.9923      42 -81.9589      43 -82.1297      44 -81.8707      45 -81.9992
      46 -82.0368      47 -83.3105      48 -81.9424      49 -81.9181      50 -82.2567
      51 -81.9990      52 -81.9763      53 -81.9174      54 -82.3096      55 -81.9797
      56 -81.9567      57 -82.0769      58 -81.9649      59 -81.9964      60 -81.9614
      61 -82.0709      62 -82.0130      63 -82.2724      64 -81.6060      65 -81.6374
      66 -81.7266      67 -81.8462      68 -81.6387      69 -81.6251      70 -81.7438
      71 -81.6600      72 -81.6137      73 -81.8883      74 -81.6039      75 -81.6504
      76 -81.6513      77 -82.0017      78 -81.6202      79 -81.6718      80 -63.3517
      81 -63.4081      82 -63.3914      83 -63.5607      84 -63.3784      85 -63.4505
      86 -63.4376      87 -67.4801      88 -63.5590      89 -63.4322      90 -63.4569
      91 -63.4128      92 -63.4572      93 -63.4077      94 -63.4367      95 -63.3924
      96 -64.2155      97 -64.2470      98 -64.3984      99 -64.3429     100 -64.2270
     101 -64.2117     102 -64.4279     103 -64.2483     104 -64.2133     105 -64.3869
     106 -64.2413     107 -64.2502     108 -64.2315     109 -64.4359     110 -64.2964
     111 -64.3932     112 -63.3369     113 -63.3418     114 -63.9485     115 -63.3340
     116 -63.3207     117 -63.2935     118 -63.5496     119 -63.3211     120 -63.3228
     121 -63.3958     122 -63.3067     123 -63.3173     124 -63.3211     125 -63.4333
     126 -63.3417     127 -63.5321     128 -64.1699     129 -64.1491     130 -64.2562
     131 -64.2441     132 -64.1539     133 -64.1048     134 -64.1903     135 -64.1261
     136 -64.0989     137 -64.2925     138 -64.1190     139 -64.1414     140 -64.1608
     141 -65.0816     142 -64.0851     143 -64.1482     144 -63.1987     145 -63.1566
     146 -63.1494     147 -63.6315     148 -63.0842     149 -63.0855     150 -63.1355
     151 -63.1508     152 -63.0935     153 -63.2207     154 -63.1110     155 -63.0986
     156 -63.1364     157 -63.2880     158 -63.1124     159 -63.1274     160 -64.1752
     161 -64.1459     162 -64.2505     163 -64.1354     164 -64.1390     165 -64.1110
     166 -64.3062     167 -64.1214     168 -64.1084     169 -64.1689     170 -64.1094
     171 -64.1940     172 -64.1023     173 -64.1680     174 -64.2319     175 -64.8954
     176 -63.0797     177 -63.6569     178 -63.1884     179 -63.1341     180 -63.0888
     181 -63.3579     182 -63.0741     183 -63.1077     184 -63.1057     185 -63.0936
     186 -63.1785     187 -63.2203     188 -63.1171     189 -63.0895     190 -63.2194
     191 -63.1245     192 -64.2103     193 -64.3398     194 -64.1976     195 -64.2576
     196 -64.1921     197 -64.2768     198 -64.2295     199 -64.3916     200 -64.2089
     201 -64.1997     202 -64.3802     203 -64.2054     204 -64.2127     205 -64.1528
     206 -65.0316     207 -64.2456     208 -41.8944



 E-fermi :  -1.4291     XC(G=0):  -6.3746     alpha+bet : -9.1582

 Fermi energy:         5.8637766374

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1079      1.00000
      2     -23.9290      1.00000
      3     -23.7559      1.00000
      4     -23.6671      1.00000
      5     -23.6510      1.00000
      6     -23.6260      1.00000
      7     -23.5993      1.00000
      8     -23.5170      1.00000
      9     -23.5032      1.00000
     10     -23.4987      1.00000
     11     -23.4560      1.00000
     12     -23.3331      1.00000
     13     -23.3007      1.00000
     14     -23.2751      1.00000
     15     -23.2425      1.00000
     16     -23.2053      1.00000
     17     -23.1923      1.00000
     18     -23.1344      1.00000
     19     -23.0853      1.00000
     20     -23.0496      1.00000
     21     -23.0387      1.00000
     22     -22.9935      1.00000
     23     -22.9844      1.00000
     24     -22.9785      1.00000
     25     -22.9537      1.00000
     26     -22.9219      1.00000
     27     -22.9063      1.00000
     28     -22.9002      1.00000
     29     -22.8843      1.00000
     30     -22.8249      1.00000
     31     -22.6130      1.00000
     32     -22.5747      1.00000
     33     -22.5372      1.00000
     34     -22.5167      1.00000
     35     -22.4913      1.00000
     36     -22.4177      1.00000
     37     -22.3564      1.00000
     38     -22.3428      1.00000
     39     -22.3224      1.00000
     40     -22.3095      1.00000
     41     -22.3042      1.00000
     42     -22.2672      1.00000
     43     -22.2595      1.00000
     44     -22.2498      1.00000
     45     -22.2186      1.00000
     46     -22.1782      1.00000
     47     -22.0585      1.00000
     48     -21.9103      1.00000
     49     -21.8753      1.00000
     50     -21.8727      1.00000
     51     -21.8397      1.00000
     52     -21.8322      1.00000
     53     -21.8264      1.00000
     54     -21.8148      1.00000
     55     -21.8085      1.00000
     56     -21.7983      1.00000
     57     -21.7864      1.00000
     58     -21.7834      1.00000
     59     -21.7779      1.00000
     60     -21.7675      1.00000
     61     -21.7652      1.00000
     62     -21.7598      1.00000
     63     -21.7593      1.00000
     64     -21.7461      1.00000
     65     -21.7458      1.00000
     66     -21.7442      1.00000
     67     -21.6652      1.00000
     68     -21.5470      1.00000
     69     -21.5341      1.00000
     70     -21.5018      1.00000
     71     -21.4542      1.00000
     72     -21.4495      1.00000
     73     -21.4213      1.00000
     74     -21.4021      1.00000
     75     -21.3857      1.00000
     76     -21.3645      1.00000
     77     -21.3488      1.00000
     78     -21.3351      1.00000
     79     -21.3323      1.00000
     80     -21.3273      1.00000
     81     -21.3106      1.00000
     82     -21.3021      1.00000
     83     -21.2225      1.00000
     84     -21.1956      1.00000
     85     -21.1719      1.00000
     86     -21.1644      1.00000
     87     -21.1392      1.00000
     88     -21.1220      1.00000
     89     -21.0956      1.00000
     90     -21.0767      1.00000
     91     -21.0570      1.00000
     92     -21.0456      1.00000
     93     -21.0381      1.00000
     94     -21.0285      1.00000
     95     -21.0230      1.00000
     96     -21.0067      1.00000
     97     -20.9971      1.00000
     98     -20.9786      1.00000
     99     -20.9764      1.00000
    100     -20.9696      1.00000
    101     -20.9603      1.00000
    102     -20.9437      1.00000
    103     -20.9397      1.00000
    104     -20.9274      1.00000
    105     -20.9252      1.00000
    106     -20.9185      1.00000
    107     -20.9133      1.00000
    108     -20.9063      1.00000
    109     -20.8993      1.00000
    110     -20.8876      1.00000
    111     -20.8674      1.00000
    112     -20.8598      1.00000
    113     -20.8557      1.00000
    114     -20.8470      1.00000
    115     -20.7806      1.00000
    116     -20.7496      1.00000
    117     -20.7358      1.00000
    118     -20.7335      1.00000
    119     -20.7234      1.00000
    120     -20.7071      1.00000
    121     -20.7002      1.00000
    122     -20.6148      1.00000
    123     -20.6051      1.00000
    124     -20.5645      1.00000
    125     -20.5602      1.00000
    126     -20.5435      1.00000
    127     -20.5267      1.00000
    128     -20.5240      1.00000
    129     -13.7080      1.00000
    130     -13.6937      1.00000
    131     -13.6277      1.00000
    132     -13.6210      1.00000
    133     -13.5737      1.00000
    134     -13.5582      1.00000
    135     -13.4951      1.00000
    136     -13.4896      1.00000
    137     -13.4881      1.00000
    138     -13.4692      1.00000
    139     -13.4662      1.00000
    140     -13.4636      1.00000
    141     -13.4560      1.00000
    142     -13.4535      1.00000
    143     -13.4503      1.00000
    144     -13.4413      1.00000
    145     -13.4269      1.00000
    146     -13.4231      1.00000
    147     -13.4215      1.00000
    148     -13.4178      1.00000
    149     -13.4135      1.00000
    150     -13.4119      1.00000
    151     -13.4082      1.00000
    152     -13.4074      1.00000
    153     -13.3993      1.00000
    154     -13.3954      1.00000
    155     -13.3944      1.00000
    156     -13.3934      1.00000
    157     -13.3872      1.00000
    158     -13.3857      1.00000
    159     -13.3829      1.00000
    160     -13.3806      1.00000
    161     -13.3774      1.00000
    162     -13.3721      1.00000
    163     -13.3687      1.00000
    164     -13.3650      1.00000
    165     -13.3645      1.00000
    166     -13.3588      1.00000
    167     -13.3516      1.00000
    168     -13.3390      1.00000
    169     -13.3376      1.00000
    170     -13.3362      1.00000
    171     -13.3335      1.00000
    172     -13.3281      1.00000
    173     -13.3178      1.00000
    174     -13.3119      1.00000
    175     -13.3011      1.00000
    176     -13.2881      1.00000
    177     -11.8016      1.00000
    178     -11.4708      1.00000
    179     -11.4081      1.00000
    180     -11.3076      1.00000
    181     -11.1166      1.00000
    182     -10.9085      1.00000
    183     -10.8863      1.00000
    184     -10.8733      1.00000
    185     -10.8272      1.00000
    186     -10.7788      1.00000
    187     -10.7365      1.00000
    188     -10.6703      1.00000
    189     -10.6402      1.00000
    190     -10.6252      1.00000
    191     -10.5796      1.00000
    192     -10.4879      1.00000
    193     -10.2514      1.00000
    194     -10.1820      1.00000
    195     -10.1597      1.00000
    196     -10.0981      1.00000
    197     -10.0491      1.00000
    198     -10.0429      1.00000
    199      -9.9610      1.00000
    200      -9.9080      1.00000
    201      -9.8707      1.00000
    202      -9.8412      1.00000
    203      -9.8246      1.00000
    204      -9.7331      1.00000
    205      -9.4410      1.00000
    206      -9.2820      1.00000
    207      -9.1091      1.00000
    208      -9.0740      1.00000
    209      -9.0466      1.00000
    210      -8.9905      1.00000
    211      -8.9711      1.00000
    212      -8.9302      1.00000
    213      -8.8653      1.00000
    214      -8.8402      1.00000
    215      -8.8196      1.00000
    216      -8.7737      1.00000
    217      -8.7387      1.00000
    218      -8.6359      1.00000
    219      -8.5808      1.00000
    220      -8.5487      1.00000
    221      -8.5085      1.00000
    222      -8.4961      1.00000
    223      -8.4252      1.00000
    224      -8.3477      1.00000
    225      -8.3053      1.00000
    226      -8.2776      1.00000
    227      -8.2608      1.00000
    228      -8.1935      1.00000
    229      -8.1259      1.00000
    230      -8.0953      1.00000
    231      -8.0316      1.00000
    232      -7.9992      1.00000
    233      -7.9820      1.00000
    234      -7.9364      1.00000
    235      -7.9329      1.00000
    236      -7.9199      1.00000
    237      -7.9114      1.00000
    238      -7.8781      1.00000
    239      -7.8635      1.00000
    240      -7.8545      1.00000
    241      -7.8265      1.00000
    242      -7.8110      1.00000
    243      -7.8042      1.00000
    244      -7.7610      1.00000
    245      -7.7423      1.00000
    246      -7.7281      1.00000
    247      -7.6941      1.00000
    248      -7.6713      1.00000
    249      -7.6636      1.00000
    250      -7.6084      1.00000
    251      -7.5740      1.00000
    252      -7.5505      1.00000
    253      -7.5251      1.00000
    254      -7.5010      1.00000
    255      -7.4814      1.00000
    256      -7.4375      1.00000
    257      -7.4233      1.00000
    258      -7.4139      1.00000
    259      -7.3847      1.00000
    260      -7.3410      1.00000
    261      -7.3100      1.00000
    262      -7.2915      1.00000
    263      -7.0158      1.00000
    264      -6.9883      1.00000
    265      -6.9197      1.00000
    266      -6.8939      1.00000
    267      -6.8148      1.00000
    268      -6.8063      1.00000
    269      -6.7673      1.00000
    270      -6.7598      1.00000
    271      -6.7461      1.00000
    272      -6.7251      1.00000
    273      -6.7133      1.00000
    274      -6.7040      1.00000
    275      -6.6790      1.00000
    276      -6.6712      1.00000
    277      -6.6416      1.00000
    278      -6.5941      1.00000
    279      -6.5852      1.00000
    280      -6.5533      1.00000
    281      -6.5259      1.00000
    282      -6.5168      1.00000
    283      -6.4778      1.00000
    284      -6.4645      1.00000
    285      -6.4448      1.00000
    286      -6.4340      1.00000
    287      -6.4021      1.00000
    288      -6.3925      1.00000
    289      -6.3735      1.00000
    290      -6.3540      1.00000
    291      -6.3442      1.00000
    292      -6.3150      1.00000
    293      -6.2966      1.00000
    294      -6.2809      1.00000
    295      -6.2665      1.00000
    296      -6.2542      1.00000
    297      -6.2433      1.00000
    298      -6.2029      1.00000
    299      -6.1853      1.00000
    300      -6.1788      1.00000
    301      -6.1506      1.00000
    302      -6.1447      1.00000
    303      -6.1310      1.00000
    304      -6.1035      1.00000
    305      -6.0902      1.00000
    306      -6.0702      1.00000
    307      -6.0386      1.00000
    308      -6.0012      1.00000
    309      -5.9342      1.00000
    310      -5.9160      1.00000
    311      -5.9127      1.00000
    312      -5.8653      1.00000
    313      -5.8435      1.00000
    314      -5.7901      1.00000
    315      -5.7700      1.00000
    316      -5.7476      1.00000
    317      -5.7301      1.00000
    318      -5.6895      1.00000
    319      -5.6536      1.00000
    320      -5.5374      1.00000
    321      -5.4829      1.00000
    322      -5.4516      1.00000
    323      -5.4291      1.00000
    324      -5.4206      1.00000
    325      -5.3943      1.00000
    326      -5.3781      1.00000
    327      -5.3602      1.00000
    328      -5.3280      1.00000
    329      -5.3245      1.00000
    330      -5.3078      1.00000
    331      -5.2903      1.00000
    332      -5.2672      1.00000
    333      -5.2636      1.00000
    334      -5.2082      1.00000
    335      -5.1910      1.00000
    336      -5.1488      1.00000
    337      -5.1211      1.00000
    338      -5.0956      1.00000
    339      -5.0781      1.00000
    340      -5.0475      1.00000
    341      -5.0434      1.00000
    342      -4.9768      1.00000
    343      -4.9668      1.00000
    344      -4.9612      1.00000
    345      -4.9501      1.00000
    346      -4.9388      1.00000
    347      -4.9228      1.00000
    348      -4.9066      1.00000
    349      -4.8975      1.00000
    350      -4.8829      1.00000
    351      -4.8765      1.00000
    352      -4.8686      1.00000
    353      -4.8484      1.00000
    354      -4.8128      1.00000
    355      -4.7978      1.00000
    356      -4.7878      1.00000
    357      -4.7731      1.00000
    358      -4.7663      1.00000
    359      -4.7516      1.00000
    360      -4.7373      1.00000
    361      -4.7283      1.00000
    362      -4.6970      1.00000
    363      -4.6885      1.00000
    364      -4.6762      1.00000
    365      -4.6674      1.00000
    366      -4.6576      1.00000
    367      -4.6363      1.00000
    368      -4.6268      1.00000
    369      -4.6181      1.00000
    370      -4.6008      1.00000
    371      -4.5806      1.00000
    372      -4.5712      1.00000
    373      -4.5606      1.00000
    374      -4.5514      1.00000
    375      -4.5464      1.00000
    376      -4.5262      1.00000
    377      -4.5121      1.00000
    378      -4.4903      1.00000
    379      -4.4760      1.00000
    380      -4.4626      1.00000
    381      -4.4497      1.00000
    382      -4.4410      1.00000
    383      -4.4304      1.00000
    384      -4.4167      1.00000
    385      -4.4122      1.00000
    386      -4.4030      1.00000
    387      -4.3929      1.00000
    388      -4.3806      1.00000
    389      -4.3725      1.00000
    390      -4.3524      1.00000
    391      -4.3347      1.00000
    392      -4.3058      1.00000
    393      -4.2980      1.00000
    394      -4.2976      1.00000
    395      -4.2846      1.00000
    396      -4.2606      1.00000
    397      -4.2453      1.00000
    398      -4.2388      1.00000
    399      -4.2121      1.00000
    400      -4.1855      1.00000
    401      -4.1690      1.00000
    402      -4.1550      1.00000
    403      -4.1436      1.00000
    404      -4.1246      1.00000
    405      -4.1087      1.00000
    406      -4.0911      1.00000
    407      -4.0700      1.00000
    408      -4.0595      1.00000
    409      -4.0292      1.00000
    410      -4.0173      1.00000
    411      -4.0016      1.00000
    412      -3.9918      1.00000
    413      -3.9733      1.00000
    414      -3.9451      1.00000
    415      -3.9353      1.00000
    416      -3.9242      1.00000
    417      -3.9043      1.00000
    418      -3.8964      1.00000
    419      -3.8850      1.00000
    420      -3.8680      1.00000
    421      -3.8538      1.00000
    422      -3.8422      1.00000
    423      -3.8153      1.00000
    424      -3.7896      1.00000
    425      -3.7837      1.00000
    426      -3.7582      1.00000
    427      -3.7363      1.00000
    428      -3.7174      1.00000
    429      -3.7004      1.00000
    430      -3.6733      1.00000
    431      -3.6660      1.00000
    432      -3.6499      1.00000
    433      -3.6273      1.00000
    434      -3.6177      1.00000
    435      -3.6104      1.00000
    436      -3.5896      1.00000
    437      -3.5815      1.00000
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    447      -3.4797      1.00000
    448      -3.4535      1.00000
    449      -3.4364      1.00000
    450      -3.4322      1.00000
    451      -3.4224      1.00000
    452      -3.4131      1.00000
    453      -3.4064      1.00000
    454      -3.3937      1.00000
    455      -3.3829      1.00000
    456      -3.3571      1.00000
    457      -3.3456      1.00000
    458      -3.3434      1.00000
    459      -3.3198      1.00000
    460      -3.3127      1.00000
    461      -3.2996      1.00000
    462      -3.2864      1.00000
    463      -3.2691      1.00000
    464      -3.2505      1.00000
    465      -3.2410      1.00000
    466      -3.2375      1.00000
    467      -3.2347      1.00000
    468      -3.2127      1.00000
    469      -3.2036      1.00000
    470      -3.1849      1.00000
    471      -3.1822      1.00000
    472      -3.1727      1.00000
    473      -3.1586      1.00000
    474      -3.1375      1.00000
    475      -3.1186      1.00000
    476      -3.1071      1.00000
    477      -3.0907      1.00000
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    479      -3.0743      1.00000
    480      -3.0678      1.00000
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    483      -3.0290      1.00000
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    486      -3.0043      1.00000
    487      -2.9953      1.00000
    488      -2.9771      1.00000
    489      -2.9697      1.00000
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    729      11.6745      0.00000
    730      11.7105      0.00000
    731      11.7443      0.00000
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    733      11.7721      0.00000
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    736      11.8294      0.00000
    737      11.8395      0.00000
    738      11.8495      0.00000
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    767      12.2734      0.00000
    768      12.2926      0.00000
 Fermi energy:        -1.4290973130

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1983      1.00000
      2     -23.7472      1.00000
      3     -23.6593      1.00000
      4     -23.6427      1.00000
      5     -23.6214      1.00000
      6     -23.5918      1.00000
      7     -23.5262      1.00000
      8     -23.5063      1.00000
      9     -23.4932      1.00000
     10     -23.4473      1.00000
     11     -23.3221      1.00000
     12     -23.2927      1.00000
     13     -23.2633      1.00000
     14     -23.2350      1.00000
     15     -23.1945      1.00000
     16     -23.1862      1.00000
     17     -23.1216      1.00000
     18     -23.0989      1.00000
     19     -23.0587      1.00000
     20     -23.0253      1.00000
     21     -22.9857      1.00000
     22     -22.9711      1.00000
     23     -22.9698      1.00000
     24     -22.9478      1.00000
     25     -22.9145      1.00000
     26     -22.8955      1.00000
     27     -22.8895      1.00000
     28     -22.8726      1.00000
     29     -22.7939      1.00000
     30     -22.6033      1.00000
     31     -22.5586      1.00000
     32     -22.5316      1.00000
     33     -22.5079      1.00000
     34     -22.4906      1.00000
     35     -22.4413      1.00000
     36     -22.3831      1.00000
     37     -22.3281      1.00000
     38     -22.3120      1.00000
     39     -22.3008      1.00000
     40     -22.2963      1.00000
     41     -22.2601      1.00000
     42     -22.2520      1.00000
     43     -22.2378      1.00000
     44     -22.2081      1.00000
     45     -22.2039      1.00000
     46     -22.1644      1.00000
     47     -22.0417      1.00000
     48     -21.9012      1.00000
     49     -21.8682      1.00000
     50     -21.8638      1.00000
     51     -21.8301      1.00000
     52     -21.8240      1.00000
     53     -21.8199      1.00000
     54     -21.8086      1.00000
     55     -21.8032      1.00000
     56     -21.7923      1.00000
     57     -21.7782      1.00000
     58     -21.7738      1.00000
     59     -21.7632      1.00000
     60     -21.7570      1.00000
     61     -21.7550      1.00000
     62     -21.7535      1.00000
     63     -21.7405      1.00000
     64     -21.7401      1.00000
     65     -21.7380      1.00000
     66     -21.7161      1.00000
     67     -21.6380      1.00000
     68     -21.5270      1.00000
     69     -21.5222      1.00000
     70     -21.4938      1.00000
     71     -21.4458      1.00000
     72     -21.4286      1.00000
     73     -21.4107      1.00000
     74     -21.3891      1.00000
     75     -21.3744      1.00000
     76     -21.3555      1.00000
     77     -21.3427      1.00000
     78     -21.3250      1.00000
     79     -21.3207      1.00000
     80     -21.3182      1.00000
     81     -21.3003      1.00000
     82     -21.2856      1.00000
     83     -21.1948      1.00000
     84     -21.1603      1.00000
     85     -21.1482      1.00000
     86     -21.1265      1.00000
     87     -21.1182      1.00000
     88     -21.0766      1.00000
     89     -21.0624      1.00000
     90     -21.0452      1.00000
     91     -21.0237      1.00000
     92     -21.0171      1.00000
     93     -21.0084      1.00000
     94     -20.9976      1.00000
     95     -20.9900      1.00000
     96     -20.9831      1.00000
     97     -20.9701      1.00000
     98     -20.9603      1.00000
     99     -20.9556      1.00000
    100     -20.9375      1.00000
    101     -20.9333      1.00000
    102     -20.9289      1.00000
    103     -20.9205      1.00000
    104     -20.9041      1.00000
    105     -20.8972      1.00000
    106     -20.8907      1.00000
    107     -20.8806      1.00000
    108     -20.8700      1.00000
    109     -20.8677      1.00000
    110     -20.8561      1.00000
    111     -20.8356      1.00000
    112     -20.8191      1.00000
    113     -20.7868      1.00000
    114     -20.7715      1.00000
    115     -20.7435      1.00000
    116     -20.7301      1.00000
    117     -20.7177      1.00000
    118     -20.7009      1.00000
    119     -20.6952      1.00000
    120     -20.6318      1.00000
    121     -20.6063      1.00000
    122     -20.5593      1.00000
    123     -20.5555      1.00000
    124     -20.5387      1.00000
    125     -20.5219      1.00000
    126     -20.5185      1.00000
    127     -20.4634      1.00000
    128     -20.3469      1.00000
    129     -13.7016      1.00000
    130     -13.6889      1.00000
    131     -13.6228      1.00000
    132     -13.6148      1.00000
    133     -13.5690      1.00000
    134     -13.5527      1.00000
    135     -13.4918      1.00000
    136     -13.4863      1.00000
    137     -13.4848      1.00000
    138     -13.4660      1.00000
    139     -13.4633      1.00000
    140     -13.4607      1.00000
    141     -13.4533      1.00000
    142     -13.4507      1.00000
    143     -13.4472      1.00000
    144     -13.4385      1.00000
    145     -13.4245      1.00000
    146     -13.4201      1.00000
    147     -13.4186      1.00000
    148     -13.4150      1.00000
    149     -13.4108      1.00000
    150     -13.4094      1.00000
    151     -13.4054      1.00000
    152     -13.4049      1.00000
    153     -13.3968      1.00000
    154     -13.3929      1.00000
    155     -13.3922      1.00000
    156     -13.3905      1.00000
    157     -13.3846      1.00000
    158     -13.3834      1.00000
    159     -13.3807      1.00000
    160     -13.3783      1.00000
    161     -13.3752      1.00000
    162     -13.3691      1.00000
    163     -13.3664      1.00000
    164     -13.3628      1.00000
    165     -13.3623      1.00000
    166     -13.3563      1.00000
    167     -13.3488      1.00000
    168     -13.3366      1.00000
    169     -13.3351      1.00000
    170     -13.3340      1.00000
    171     -13.3298      1.00000
    172     -13.3259      1.00000
    173     -13.3158      1.00000
    174     -13.3097      1.00000
    175     -13.2981      1.00000
    176     -13.2851      1.00000
    177     -11.7245      1.00000
    178     -11.4549      1.00000
    179     -11.3968      1.00000
    180     -11.2875      1.00000
    181     -11.0773      1.00000
    182     -10.8871      1.00000
    183     -10.8739      1.00000
    184     -10.8483      1.00000
    185     -10.8128      1.00000
    186     -10.7530      1.00000
    187     -10.7207      1.00000
    188     -10.6448      1.00000
    189     -10.6259      1.00000
    190     -10.6068      1.00000
    191     -10.5612      1.00000
    192     -10.4604      1.00000
    193     -10.2129      1.00000
    194     -10.1430      1.00000
    195     -10.1179      1.00000
    196     -10.0570      1.00000
    197     -10.0318      1.00000
    198     -10.0256      1.00000
    199      -9.9403      1.00000
    200      -9.8919      1.00000
    201      -9.8493      1.00000
    202      -9.8302      1.00000
    203      -9.7627      1.00000
    204      -9.7062      1.00000
    205      -9.3230      1.00000
    206      -9.1301      1.00000
    207      -9.0143      1.00000
    208      -8.9664      1.00000
    209      -8.9126      1.00000
    210      -8.8577      1.00000
    211      -8.8502      1.00000
    212      -8.8261      1.00000
    213      -8.8102      1.00000
    214      -8.7847      1.00000
    215      -8.7556      1.00000
    216      -8.6901      1.00000
    217      -8.5992      1.00000
    218      -8.5408      1.00000
    219      -8.4392      1.00000
    220      -8.3794      1.00000
    221      -8.2747      1.00000
    222      -8.2238      1.00000
    223      -8.1856      1.00000
    224      -8.1215      1.00000
    225      -8.0574      1.00000
    226      -8.0289      1.00000
    227      -7.9899      1.00000
    228      -7.9504      1.00000
    229      -7.9352      1.00000
    230      -7.9307      1.00000
    231      -7.9251      1.00000
    232      -7.8980      1.00000
    233      -7.8612      1.00000
    234      -7.8589      1.00000
    235      -7.8304      1.00000
    236      -7.8236      1.00000
    237      -7.8047      1.00000
    238      -7.7602      1.00000
    239      -7.7344      1.00000
    240      -7.7298      1.00000
    241      -7.6901      1.00000
    242      -7.6766      1.00000
    243      -7.6435      1.00000
    244      -7.6039      1.00000
    245      -7.5552      1.00000
    246      -7.5408      1.00000
    247      -7.5203      1.00000
    248      -7.4863      1.00000
    249      -7.4796      1.00000
    250      -7.4428      1.00000
    251      -7.4149      1.00000
    252      -7.3898      1.00000
    253      -7.3632      1.00000
    254      -7.3316      1.00000
    255      -7.3167      1.00000
    256      -7.2885      1.00000
    257      -6.9721      1.00000
    258      -6.9384      1.00000
    259      -6.8941      1.00000
    260      -6.8161      1.00000
    261      -6.8130      1.00000
    262      -6.7928      1.00000
    263      -6.7590      1.00000
    264      -6.7554      1.00000
    265      -6.7371      1.00000
    266      -6.7151      1.00000
    267      -6.7103      1.00000
    268      -6.6933      1.00000
    269      -6.6712      1.00000
    270      -6.6592      1.00000
    271      -6.6378      1.00000
    272      -6.6020      1.00000
    273      -6.5726      1.00000
    274      -6.5474      1.00000
    275      -6.5168      1.00000
    276      -6.5032      1.00000
    277      -6.4621      1.00000
    278      -6.4526      1.00000
    279      -6.4432      1.00000
    280      -6.4389      1.00000
    281      -6.4101      1.00000
    282      -6.3806      1.00000
    283      -6.3746      1.00000
    284      -6.3614      1.00000
    285      -6.3529      1.00000
    286      -6.3099      1.00000
    287      -6.2984      1.00000
    288      -6.2911      1.00000
    289      -6.2539      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
-14.199  -0.000  -0.015 -13.238  -0.000  -0.014   0.001  -0.002
 -0.000 -14.223  -0.004  -0.000 -13.260  -0.004  -0.001   0.002
 -0.015  -0.004 -14.230  -0.014  -0.004 -13.267   0.001  -0.001
-13.238  -0.000  -0.014 -12.341  -0.000  -0.012   0.001  -0.002
 -0.000 -13.260  -0.004  -0.000 -12.361  -0.003  -0.001   0.002
 -0.014  -0.004 -13.267  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.198  -0.000  -0.015 -13.238  -0.000  -0.014   0.001  -0.002
 -0.000 -14.222  -0.004  -0.000 -13.259  -0.004  -0.001   0.002
 -0.015  -0.004 -14.229  -0.014  -0.004 -13.266   0.001  -0.001
-13.238  -0.000  -0.014 -12.340  -0.000  -0.012   0.001  -0.002
 -0.000 -13.259  -0.004  -0.000 -12.360  -0.003  -0.001   0.002
 -0.014  -0.004 -13.266  -0.012  -0.003 -12.366   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.008
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.821   0.079  -0.152  -0.827  -0.082   0.139   0.046  -0.001   0.010   0.006   0.010  -0.004  -0.022
  0.079   2.586  -0.020  -0.082  -0.613   0.016  -0.050   0.001  -0.005   0.030  -0.015  -0.001  -0.013
 -0.152  -0.020   2.470   0.139   0.016  -0.502   0.034  -0.001  -0.011  -0.004  -0.012  -0.025   0.008
 -0.827  -0.082   0.139   0.843   0.086  -0.123  -0.051  -0.003  -0.008  -0.007  -0.010   0.004   0.017
 -0.082  -0.613   0.016   0.086   0.652  -0.011   0.056   0.003   0.004  -0.026   0.012   0.002   0.011
  0.139   0.016  -0.502  -0.123  -0.011   0.548  -0.037  -0.002   0.011   0.004   0.009   0.020  -0.006
  0.046  -0.050   0.034  -0.051   0.056  -0.037   0.268   0.013  -0.009   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.001  -0.003   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.011  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.006   0.030  -0.004  -0.007  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.010  -0.015  -0.012  -0.010   0.012   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.002   0.020   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.022  -0.013   0.008   0.017   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003  -0.000  -0.007  -0.003  -0.000   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.001
 -0.003  -0.001   0.000   0.003   0.001   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.002  -0.000  -0.001  -0.002  -0.000   0.035   0.001   0.001   0.000   0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000   0.001   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        0.038   6.032   0.031   6.102
    2        0.049   6.049   0.039   6.136
    3        0.040   6.038   0.033   6.112
    4        0.041   6.035   0.032   6.107
    5        0.038   6.034   0.031   6.103
    6        0.040   6.033   0.031   6.104
    7        0.040   6.037   0.033   6.109
    8        0.038   6.032   0.031   6.100
    9        0.038   6.033   0.031   6.101
   10        0.039   6.034   0.032   6.104
   11        0.040   6.033   0.031   6.104
   12        0.039   6.035   0.032   6.106
   13        0.037   6.030   0.030   6.098
   14        0.040   6.037   0.033   6.110
   15        0.045   6.038   0.033   6.116
   16        0.040   6.034   0.032   6.106
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.435   0.466   0.000   0.901
   20        0.425   0.469   0.000   0.894
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.893
   23        0.423   0.465   0.000   0.888
   24        0.424   0.467   0.000   0.891
   25        0.424   0.467   0.000   0.891
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.896
   28        0.425   0.467   0.000   0.892
   29        0.424   0.468   0.000   0.893
   30        0.424   0.466   0.000   0.889
   31        0.424   0.467   0.000   0.890
   32        0.666   1.027   0.000   1.692
   33        0.664   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.689
   35        0.664   1.023   0.000   1.686
   36        0.664   1.023   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.665   1.025   0.000   1.690
   39        0.665   1.027   0.000   1.692
   40        0.665   1.028   0.000   1.693
   41        0.664   1.025   0.000   1.689
   42        0.665   1.026   0.000   1.690
   43        0.663   1.022   0.000   1.686
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.664   1.024   0.000   1.688
   47        0.672   1.024   0.000   1.697
   48        0.668   1.033   0.000   1.702
   49        0.670   1.031   0.000   1.700
   50        0.665   1.022   0.000   1.688
   51        0.666   1.026   0.000   1.692
   52        0.666   1.025   0.000   1.691
   53        0.667   1.030   0.000   1.698
   54        0.666   1.024   0.000   1.689
   55        0.666   1.026   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.666   1.024   0.000   1.690
   58        0.666   1.026   0.000   1.692
   59        0.666   1.027   0.000   1.693
   60        0.666   1.025   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.667   1.028   0.000   1.695
   63        0.667   1.027   0.000   1.694
   64        0.670   1.030   0.000   1.700
   65        0.669   1.030   0.000   1.699
   66        0.668   1.027   0.000   1.695
   67        0.668   1.027   0.000   1.694
   68        0.667   1.025   0.000   1.693
   69        0.667   1.024   0.000   1.691
   70        0.667   1.023   0.000   1.690
   71        0.667   1.025   0.000   1.692
   72        0.667   1.026   0.000   1.693
   73        0.667   1.024   0.000   1.691
   74        0.670   1.029   0.000   1.699
   75        0.668   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.668   1.021   0.000   1.689
   78        0.669   1.028   0.000   1.697
   79        0.668   1.027   0.000   1.696
   80        1.558   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.698   0.000   5.255
   83        1.558   3.694   0.000   5.251
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.557   3.696   0.000   5.254
   87        1.596   3.354   0.000   4.949
   88        1.558   3.695   0.000   5.253
   89        1.558   3.697   0.000   5.255
   90        1.558   3.696   0.000   5.253
   91        1.557   3.696   0.000   5.253
   92        1.558   3.696   0.000   5.254
   93        1.558   3.697   0.000   5.255
   94        1.558   3.698   0.000   5.256
   95        1.558   3.699   0.000   5.257
   96        1.560   3.736   0.000   5.296
   97        1.559   3.731   0.000   5.290
   98        1.559   3.730   0.000   5.289
   99        1.559   3.730   0.000   5.289
  100        1.558   3.729   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.730   0.000   5.288
  103        1.558   3.730   0.000   5.288
  104        1.558   3.730   0.000   5.288
  105        1.559   3.731   0.000   5.289
  106        1.559   3.728   0.000   5.287
  107        1.559   3.730   0.000   5.288
  108        1.558   3.729   0.000   5.287
  109        1.559   3.730   0.000   5.289
  110        1.558   3.732   0.000   5.290
  111        1.559   3.729   0.000   5.288
  112        1.559   3.704   0.000   5.264
  113        1.562   3.652   0.000   5.214
  114        1.560   3.694   0.000   5.254
  115        1.558   3.701   0.000   5.260
  116        1.558   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.260
  118        1.560   3.700   0.000   5.260
  119        1.558   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.261
  121        1.559   3.701   0.000   5.259
  122        1.558   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.702   0.000   5.261
  125        1.559   3.702   0.000   5.261
  126        1.559   3.703   0.000   5.261
  127        1.560   3.697   0.000   5.257
  128        1.557   3.745   0.000   5.302
  129        1.557   3.744   0.000   5.300
  130        1.557   3.746   0.000   5.303
  131        1.558   3.744   0.000   5.302
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.303
  134        1.557   3.745   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.746   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.745   0.000   5.302
  140        1.557   3.745   0.000   5.301
  141        1.562   3.722   0.000   5.284
  142        1.557   3.752   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.565   3.636   0.000   5.201
  145        1.561   3.695   0.000   5.256
  146        1.561   3.687   0.000   5.247
  147        1.562   3.688   0.000   5.250
  148        1.560   3.686   0.000   5.246
  149        1.560   3.687   0.000   5.247
  150        1.561   3.686   0.000   5.247
  151        1.561   3.685   0.000   5.245
  152        1.560   3.686   0.000   5.246
  153        1.561   3.686   0.000   5.247
  154        1.561   3.686   0.000   5.246
  155        1.560   3.687   0.000   5.248
  156        1.560   3.686   0.000   5.246
  157        1.562   3.687   0.000   5.248
  158        1.561   3.681   0.000   5.242
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.283
  162        1.563   3.725   0.000   5.287
  163        1.562   3.722   0.000   5.284
  164        1.562   3.724   0.000   5.286
  165        1.562   3.723   0.000   5.285
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.287
  169        1.562   3.723   0.000   5.285
  170        1.562   3.723   0.000   5.285
  171        1.563   3.722   0.000   5.285
  172        1.562   3.724   0.000   5.286
  173        1.563   3.725   0.000   5.287
  174        1.562   3.720   0.000   5.282
  175        1.566   3.721   0.000   5.287
  176        1.560   3.693   0.000   5.253
  177        1.562   3.687   0.000   5.249
  178        1.565   3.640   0.000   5.204
  179        1.560   3.694   0.000   5.254
  180        1.561   3.694   0.000   5.254
  181        1.561   3.692   0.000   5.252
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.560   3.693   0.000   5.254
  185        1.561   3.696   0.000   5.257
  186        1.561   3.693   0.000   5.253
  187        1.561   3.693   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.560   3.691   0.000   5.251
  190        1.561   3.691   0.000   5.252
  191        1.561   3.692   0.000   5.252
  192        1.560   3.732   0.000   5.293
  193        1.560   3.730   0.000   5.290
  194        1.560   3.730   0.000   5.290
  195        1.560   3.730   0.000   5.291
  196        1.560   3.732   0.000   5.292
  197        1.561   3.731   0.000   5.292
  198        1.561   3.734   0.000   5.295
  199        1.561   3.733   0.000   5.295
  200        1.561   3.734   0.000   5.295
  201        1.560   3.734   0.000   5.295
  202        1.560   3.731   0.000   5.292
  203        1.560   3.733   0.000   5.294
  204        1.560   3.732   0.000   5.292
  205        1.562   3.738   0.000   5.299
  206        1.565   3.721   0.000   5.286
  207        1.560   3.732   0.000   5.292
  208        0.443   0.675   5.758   6.876
--------------------------------------------------
tot        239.145 628.277   6.272 873.694



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.000   0.000   0.006
    2        0.010   0.001   0.000   0.011
    3        0.006  -0.000  -0.000   0.005
    4        0.007   0.000   0.000   0.007
    5        0.005   0.000   0.000   0.005
    6        0.007   0.000   0.000   0.007
    7        0.005   0.000   0.000   0.006
    8        0.006   0.000   0.000   0.006
    9        0.005   0.000   0.000   0.005
   10        0.005   0.000   0.000   0.006
   11        0.007   0.000   0.000   0.007
   12        0.005   0.000   0.000   0.006
   13        0.006   0.000   0.000   0.006
   14        0.006  -0.000  -0.000   0.006
   15        0.011   0.000   0.000   0.011
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.002  -0.003   0.000  -0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001  -0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001  -0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001   0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47       -0.000  -0.008   0.000  -0.009
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001   0.001   0.000   0.002
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001   0.000   0.000   0.002
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001   0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.001   0.000   0.002
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.002   0.000   0.000   0.002
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.018   0.719   0.000   0.737
   88        0.001  -0.001   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.000
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.000
   96        0.001   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.002  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.003   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.002  -0.001   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.002  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.010   0.104   0.000   0.115
  114        0.004   0.014   0.000   0.018
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.002   0.002   0.000   0.004
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.000   0.000   0.001
  125        0.001  -0.001   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.002   0.001   0.000   0.003
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.002  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.002   0.000   0.000   0.002
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.005   0.035   0.000   0.041
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.127
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.002  -0.000   0.000   0.002
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.003   0.001   0.000   0.004
  176        0.001  -0.000   0.000   0.001
  177        0.003   0.007   0.000   0.010
  178        0.010   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.002   0.005   0.000   0.007
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.001   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.001   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.002  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.002   0.001   0.000   0.003
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.001   0.001   0.000   0.003
  206        0.004   0.015   0.000   0.019
  207        0.001  -0.000   0.000   0.001
  208        0.009   0.068   4.206   4.284
--------------------------------------------------
tot          0.383   1.308   4.207   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    154.3685: real time    155.1288
    FORNL :  cpu time      0.7294: real time      0.7325
    STRESS:  cpu time      2.1165: real time      2.1255
    FORCOR:  cpu time      0.1986: real time      0.1994
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14662.93888-13303.52175-14447.54231   324.38699  -147.77644   898.71551
  Hartree  8635.38263  9755.77598  8698.91521   194.55273  -126.59121   709.37315
  E(xc)   -3261.93718 -3258.65420 -3261.74087    -1.09859    -0.08963     0.26070
  Local   -9815.83061-12276.17192-10061.08772  -516.56564   291.22421 -1605.95384
  n-local  -533.35559  -573.35496  -537.13262    14.22857     1.64585    -2.35803
  augment   651.10237   657.18683   650.87116    -3.30623    -1.42485    -0.40750
  Kinetic 19632.71611 19642.68786 19617.05666    -8.66736    -6.64939    -1.20764
  Fock    -3084.10653 -3082.01233 -3084.67496    -0.74714    -0.24668     0.30078
  -------------------------------------------------------------------------------------
  Total     -41.74730   -40.84410   -28.11508     2.78334    10.09184    -1.27686
  in kB     -22.06933   -21.59186   -14.86278     1.47139     5.33496    -0.67500
  external pressure =      -19.51 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.389E+01 -.229E+02 0.246E+02   -.420E+01 0.225E+02 -.242E+02   0.230E+00 0.311E+00 -.315E+00
   0.971E+00 -.531E+02 0.183E+02   -.112E+01 0.514E+02 -.181E+02   0.107E+00 0.131E+01 -.193E+00
   -.107E+02 0.175E+02 0.374E+02   0.102E+02 -.176E+02 -.367E+02   0.332E+00 0.625E-01 -.499E+00
   -.196E+01 0.446E+01 0.230E+02   0.152E+01 -.444E+01 -.225E+02   0.324E+00 -.147E-01 -.313E+00
   0.466E+01 -.594E+01 0.285E+02   -.493E+01 0.568E+01 -.280E+02   0.200E+00 0.190E+00 -.374E+00
   0.978E+01 -.157E+02 0.257E+02   -.991E+01 0.151E+02 -.252E+02   0.937E-01 0.432E+00 -.386E+00
   0.779E+01 -.406E+01 0.318E+02   -.814E+01 0.384E+01 -.312E+02   0.256E+00 0.162E+00 -.424E+00
   0.101E+02 0.125E-01 0.232E+02   -.103E+02 -.208E+00 -.228E+02   0.172E+00 0.142E+00 -.310E+00
   0.142E+01 0.270E+01 -.224E+02   -.114E+01 -.242E+01 0.220E+02   -.202E+00 -.211E+00 0.358E+00
   0.213E+00 0.237E+01 -.315E+02   0.569E-01 -.220E+01 0.309E+02   -.197E+00 -.124E+00 0.460E+00
   -.345E+01 0.732E+01 -.131E+02   0.374E+01 -.717E+01 0.128E+02   -.218E+00 -.109E+00 0.251E+00
   -.486E+01 0.113E+02 -.301E+02   0.511E+01 -.109E+02 0.295E+02   -.181E+00 -.269E+00 0.416E+00
   -.953E+01 0.332E+01 -.199E+02   0.985E+01 -.304E+01 0.195E+02   -.241E+00 -.210E+00 0.298E+00
   -.164E+02 0.479E+01 -.604E+02   0.166E+02 -.462E+01 0.596E+02   -.158E+00 -.123E+00 0.613E+00
   -.191E+02 -.225E+02 0.305E+02   0.194E+02 0.221E+02 -.297E+02   -.167E+00 0.301E+00 -.611E+00
   -.275E+01 0.119E+02 -.365E+02   0.304E+01 -.114E+02 0.358E+02   -.211E+00 -.316E+00 0.508E+00
   -.148E+02 -.152E+01 -.655E+01   0.138E+02 0.124E+01 0.584E+01   0.974E+00 0.304E+00 0.730E+00
   -.115E+02 -.463E+01 -.672E+01   0.107E+02 0.399E+01 0.593E+01   0.876E+00 0.686E+00 0.821E+00
   -.271E+02 -.501E+01 -.100E+02   0.224E+02 0.503E+01 0.832E+01   0.506E+01 -.104E-01 0.180E+01
   -.100E+02 -.875E+01 -.463E+01   0.963E+01 0.804E+01 0.396E+01   0.428E+00 0.766E+00 0.693E+00
   -.111E+02 -.670E+01 -.818E+01   0.104E+02 0.611E+01 0.733E+01   0.757E+00 0.648E+00 0.888E+00
   -.118E+02 -.514E+01 -.528E+01   0.111E+02 0.444E+01 0.456E+01   0.729E+00 0.760E+00 0.750E+00
   -.138E+02 -.375E+01 -.573E+01   0.130E+02 0.355E+01 0.481E+01   0.883E+00 0.233E+00 0.966E+00
   0.132E+02 0.701E+01 0.736E+01   -.125E+02 -.652E+01 -.647E+01   -.770E+00 -.546E+00 -.917E+00
   0.120E+02 0.539E+01 0.382E+01   -.114E+02 -.476E+01 -.337E+01   -.626E+00 -.695E+00 -.457E+00
   0.139E+02 0.673E+01 0.100E+02   -.132E+02 -.615E+01 -.940E+01   -.745E+00 -.636E+00 -.620E+00
   0.125E+02 0.926E+01 0.483E+01   -.118E+02 -.853E+01 -.405E+01   -.784E+00 -.790E+00 -.810E+00
   0.958E+01 0.529E+01 0.733E+01   -.876E+01 -.482E+01 -.655E+01   -.877E+00 -.518E+00 -.820E+00
   0.997E+01 0.142E+01 0.117E+01   -.926E+01 -.652E+00 -.646E+00   -.754E+00 -.828E+00 -.541E+00
   0.114E+02 0.869E+01 0.909E+01   -.106E+02 -.805E+01 -.812E+01   -.786E+00 -.697E+00 -.101E+01
   0.116E+02 0.784E+01 0.172E+01   -.107E+02 -.734E+01 -.107E+01   -.942E+00 -.538E+00 -.674E+00
   -.174E+02 -.144E+02 -.151E+02   0.194E+02 0.144E+02 0.149E+02   -.201E+01 0.595E-01 0.253E+00
   -.167E+02 -.181E+02 -.235E+02   0.190E+02 0.182E+02 0.228E+02   -.219E+01 -.109E+00 0.695E+00
   -.233E+02 -.111E+02 -.101E+02   0.255E+02 0.115E+02 0.959E+01   -.214E+01 -.402E+00 0.530E+00
   -.186E+02 -.607E+01 -.227E+02   0.208E+02 0.620E+01 0.222E+02   -.216E+01 -.137E+00 0.496E+00
   -.183E+02 -.116E+02 -.163E+02   0.205E+02 0.118E+02 0.158E+02   -.217E+01 -.159E+00 0.504E+00
   -.179E+02 -.132E+02 -.193E+02   0.201E+02 0.135E+02 0.188E+02   -.212E+01 -.302E+00 0.558E+00
   -.158E+02 -.101E+02 -.138E+02   0.183E+02 0.109E+02 0.135E+02   -.238E+01 -.846E+00 0.332E+00
   -.174E+02 -.110E+02 -.195E+02   0.196E+02 0.113E+02 0.190E+02   -.218E+01 -.289E+00 0.504E+00
   0.260E+02 0.928E+01 0.184E+02   -.285E+02 -.966E+01 -.179E+02   0.246E+01 0.364E+00 -.525E+00
   0.210E+02 0.119E+02 0.186E+02   -.231E+02 -.123E+02 -.178E+02   0.209E+01 0.349E+00 -.812E+00
   0.188E+02 0.156E+02 0.182E+02   -.209E+02 -.159E+02 -.177E+02   0.210E+01 0.205E+00 -.490E+00
   0.222E+02 0.144E+02 0.173E+02   -.242E+02 -.143E+02 -.171E+02   0.198E+01 -.872E-01 -.266E+00
   -.884E+00 0.693E+01 0.188E+02   -.163E+01 -.783E+01 -.179E+02   0.246E+01 0.885E+00 -.868E+00
   0.180E+02 0.119E+02 0.153E+02   -.200E+02 -.123E+02 -.148E+02   0.194E+01 0.381E+00 -.516E+00
   0.176E+02 0.145E+02 0.156E+02   -.198E+02 -.150E+02 -.150E+02   0.212E+01 0.494E+00 -.603E+00
   0.318E+02 0.146E+02 0.141E+02   -.267E+02 -.131E+02 -.140E+02   -.505E+01 -.147E+01 -.111E+00
   -.742E+01 0.704E+01 -.220E+02   0.981E+01 -.728E+01 0.197E+02   -.238E+01 0.258E+00 0.229E+01
   0.570E+01 0.188E+01 -.402E+02   -.270E+01 -.208E+01 0.375E+02   -.295E+01 0.206E+00 0.269E+01
   -.134E+02 0.115E+02 -.177E+02   0.145E+02 -.111E+02 0.164E+02   -.107E+01 -.399E+00 0.133E+01
   -.871E+01 0.113E+02 -.275E+02   0.110E+02 -.111E+02 0.248E+02   -.222E+01 -.193E+00 0.272E+01
   -.819E+01 0.863E+01 -.246E+02   0.105E+02 -.854E+01 0.221E+02   -.231E+01 -.863E-01 0.253E+01
   -.121E+02 0.558E+01 -.299E+02   0.140E+02 -.561E+01 0.270E+02   -.189E+01 0.201E-01 0.290E+01
   -.184E+01 0.119E+02 -.229E+02   0.557E+01 -.114E+02 0.212E+02   -.369E+01 -.490E+00 0.170E+01
   -.680E+01 0.127E+02 -.257E+02   0.927E+01 -.124E+02 0.232E+02   -.244E+01 -.274E+00 0.245E+01
   0.121E+02 -.132E+02 0.247E+02   -.144E+02 0.130E+02 -.223E+02   0.235E+01 0.206E+00 -.239E+01
   0.990E+01 -.122E+02 0.233E+02   -.124E+02 0.118E+02 -.208E+02   0.249E+01 0.439E+00 -.252E+01
   0.906E+01 -.426E+01 0.243E+02   -.115E+02 0.393E+01 -.218E+02   0.246E+01 0.339E+00 -.250E+01
   0.639E+01 -.794E+01 0.272E+02   -.901E+01 0.784E+01 -.246E+02   0.255E+01 0.955E-01 -.255E+01
   0.196E+01 -.159E+02 0.234E+02   -.429E+01 0.157E+02 -.208E+02   0.230E+01 0.285E+00 -.252E+01
   0.504E+01 -.125E+02 0.232E+02   -.731E+01 0.120E+02 -.205E+02   0.225E+01 0.554E+00 -.269E+01
   0.649E+01 -.927E+01 0.206E+02   -.883E+01 0.934E+01 -.179E+02   0.231E+01 -.758E-01 -.270E+01
   0.997E+01 -.817E+01 0.249E+02   -.123E+02 0.927E+01 -.219E+02   0.233E+01 -.106E+01 -.305E+01
   0.237E+01 -.216E+02 0.818E+01   -.567E+01 0.203E+02 -.589E+01   0.323E+01 0.126E+01 -.229E+01
   -.564E-01 -.986E+01 -.133E+02   -.328E+01 0.794E+01 0.152E+02   0.328E+01 0.189E+01 -.196E+01
   0.502E+01 -.143E+02 -.841E+01   -.825E+01 0.123E+02 0.106E+02   0.318E+01 0.194E+01 -.212E+01
   -.409E+00 -.163E+02 -.158E+02   -.289E+01 0.144E+02 0.165E+02   0.326E+01 0.188E+01 -.639E+00
   0.203E+01 -.182E+02 -.101E+02   -.515E+01 0.163E+02 0.121E+02   0.308E+01 0.193E+01 -.198E+01
   0.244E+01 -.169E+02 -.137E+02   -.553E+01 0.151E+02 0.158E+02   0.304E+01 0.176E+01 -.201E+01
   0.140E+01 -.167E+02 -.634E+01   -.449E+01 0.145E+02 0.870E+01   0.305E+01 0.223E+01 -.233E+01
   0.122E+01 -.159E+02 -.133E+02   -.438E+01 0.140E+02 0.151E+02   0.311E+01 0.183E+01 -.179E+01
   0.273E+00 0.158E+02 0.133E+02   0.286E+01 -.139E+02 -.152E+02   -.306E+01 -.184E+01 0.180E+01
   -.369E+01 0.150E+02 0.941E+01   0.565E+01 -.135E+02 -.121E+02   -.193E+01 -.145E+01 0.262E+01
   0.138E+02 0.257E+02 0.228E+02   -.103E+02 -.240E+02 -.247E+02   -.347E+01 -.171E+01 0.187E+01
   -.114E+01 0.174E+02 0.107E+02   0.434E+01 -.157E+02 -.128E+02   -.315E+01 -.168E+01 0.203E+01
   -.218E+01 0.169E+02 0.121E+02   0.559E+01 -.150E+02 -.140E+02   -.336E+01 -.183E+01 0.187E+01
   0.777E+00 0.132E+02 0.581E+01   0.388E+01 -.125E+02 -.876E+01   -.460E+01 -.743E+00 0.290E+01
   -.549E+01 0.194E+02 0.186E+02   0.853E+01 -.172E+02 -.203E+02   -.298E+01 -.224E+01 0.171E+01
   -.130E+01 0.188E+02 0.110E+02   0.452E+01 -.166E+02 -.130E+02   -.315E+01 -.217E+01 0.190E+01
   0.681E+02 0.636E+02 -.176E+02   -.807E+02 -.769E+02 0.240E+02   0.102E+02 0.108E+02 -.518E+01
   0.665E+02 0.644E+02 -.225E+02   -.791E+02 -.773E+02 0.290E+02   0.102E+02 0.104E+02 -.528E+01
   0.640E+02 0.695E+02 -.199E+02   -.765E+02 -.824E+02 0.266E+02   0.101E+02 0.105E+02 -.546E+01
   0.660E+02 0.692E+02 -.183E+02   -.786E+02 -.824E+02 0.248E+02   0.101E+02 0.107E+02 -.530E+01
   -.241E+02 0.899E+02 -.375E+02   0.938E+01 -.104E+03 0.442E+02   0.121E+02 0.118E+02 -.535E+01
   0.603E+02 0.669E+02 -.240E+02   -.728E+02 -.799E+02 0.307E+02   0.100E+02 0.105E+02 -.546E+01
   0.647E+02 0.680E+02 -.222E+02   -.774E+02 -.806E+02 0.287E+02   0.103E+02 0.103E+02 -.527E+01
   0.647E+02 0.626E+02 -.275E+02   -.767E+02 -.738E+02 0.335E+02   0.958E+01 0.894E+01 -.488E+01
   -.678E+02 -.720E+02 0.262E+02   0.806E+02 0.846E+02 -.326E+02   -.103E+02 -.102E+02 0.517E+01
   -.640E+02 -.753E+02 0.122E+02   0.767E+02 0.878E+02 -.189E+02   -.103E+02 -.102E+02 0.539E+01
   -.709E+02 -.620E+02 0.274E+02   0.838E+02 0.746E+02 -.341E+02   -.104E+02 -.102E+02 0.540E+01
   -.687E+02 -.518E+02 0.996E+01   0.815E+02 0.642E+02 -.167E+02   -.104E+02 -.100E+02 0.545E+01
   -.622E+02 -.638E+02 0.234E+02   0.748E+02 0.766E+02 -.300E+02   -.102E+02 -.104E+02 0.536E+01
   -.620E+02 -.693E+02 0.195E+02   0.743E+02 0.829E+02 -.262E+02   -.991E+01 -.110E+02 0.538E+01
   -.595E+02 -.661E+02 0.294E+02   0.725E+02 0.791E+02 -.366E+02   -.105E+02 -.106E+02 0.585E+01
   -.615E+02 -.636E+02 0.187E+02   0.741E+02 0.766E+02 -.253E+02   -.102E+02 -.106E+02 0.532E+01
   -.355E+02 -.524E+02 -.749E+02   0.436E+02 0.600E+02 0.908E+02   -.655E+01 -.614E+01 -.129E+02
   -.153E+02 -.530E+02 -.101E+03   0.201E+02 0.614E+02 0.119E+03   -.391E+01 -.685E+01 -.140E+02
   -.334E+02 -.463E+02 -.765E+02   0.412E+02 0.535E+02 0.928E+02   -.639E+01 -.584E+01 -.132E+02
   -.318E+02 -.449E+02 -.922E+02   0.389E+02 0.538E+02 0.108E+03   -.582E+01 -.726E+01 -.131E+02
   -.283E+02 -.492E+02 -.861E+02   0.351E+02 0.574E+02 0.102E+03   -.552E+01 -.659E+01 -.131E+02
   -.320E+02 -.489E+02 -.911E+02   0.396E+02 0.566E+02 0.107E+03   -.610E+01 -.625E+01 -.130E+02
   -.228E+02 -.447E+02 -.786E+02   0.292E+02 0.514E+02 0.952E+02   -.521E+01 -.540E+01 -.135E+02
   -.294E+02 -.421E+02 -.868E+02   0.367E+02 0.499E+02 0.102E+03   -.590E+01 -.632E+01 -.127E+02
   0.335E+02 0.443E+02 0.894E+02   -.404E+02 -.525E+02 -.106E+03   0.559E+01 0.658E+01 0.131E+02
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 -----------------------------------------------------------------------------------------------
   0.320E+01 -.475E+01 0.291E+01   0.185E-12 0.707E-12 -.533E-14   -.308E+01 0.328E+01 -.234E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59021      2.65457      4.95485        -0.000900      0.001545     -0.001442
      1.57683     -1.25720     11.90297        -0.001327      0.001157      0.003233
      1.79987     10.17034      4.98534        -0.000387     -0.000160     -0.000425
     -0.19208      6.56637     11.83571        -0.000862      0.001148     -0.000226
     10.92015      2.64719      4.97445        -0.000845      0.000835      0.000368
      8.94142     -1.04230     11.86146        -0.000698      0.000350     -0.001335
      9.13436     10.15393      5.01463        -0.000952      0.000077      0.000051
      7.16543      6.53807     11.83008        -0.000341     -0.000920      0.000610
     -0.05018      1.23110      1.90085         0.000742     -0.001092      0.000353
     -2.03547     -2.45849      8.76491         0.001798      0.000012     -0.000847
     -1.85545      8.70982      1.93013         0.001076      0.000321      0.000102
     -3.85503      5.10023      8.76958         0.001268      0.000592      0.000521
      7.27114      1.21116      1.92623        -0.000802      0.000492      0.000926
      5.29534     -2.44218      8.75459        -0.000137      0.000386      0.000409
      5.38623      8.52455      2.23402         0.000355      0.001453     -0.003039
      3.48875      5.13153      8.74353        -0.000734     -0.000232      0.000071
      1.85812     -5.25491     12.33634         0.006134     -0.001174     -0.002718
      2.03633      5.95379      5.46493        -0.000570     -0.002532     -0.003260
     -0.11698      2.34607     12.29102         0.000482     -0.001011     -0.004752
     11.19316     -1.59200      5.45828         0.003007     -0.004091      0.001957
      9.17675     -5.23118     12.34094        -0.001799      0.003177      0.003914
      9.36300      5.93433      5.46858        -0.005651      0.000036      0.001238
      7.38825      2.29324     12.34892        -0.002367      0.005317      0.001436
     -0.30281      5.45292      1.41162         0.001602     -0.003103      0.008205
     -2.28698      1.81077      8.27915         0.004759      0.000709      0.008067
     -2.10396     12.95861      1.40400        -0.000784     -0.004759     -0.002324
     -4.09266      9.28457      8.29865        -0.002910      0.004717     -0.000077
      7.02326      5.43669      1.42994        -0.003876     -0.000156     -0.003792
      5.03220      1.79461      8.29242        -0.001795      0.003349     -0.001280
      5.23139     12.94160      1.42242         0.000733     -0.002391      0.001243
      3.22799      9.33053      8.28992        -0.006183      0.003885     -0.001610
      3.82294      5.39505      1.17875        -0.018205     -0.006314      0.001841
      1.83474      1.76127      8.06025        -0.003283      0.010152     -0.002657
      2.03537     12.91337      1.17219        -0.002337     -0.003799     -0.002889
      0.03050      9.29445      8.02151        -0.008755      0.000527      0.009597
     11.15225      5.39500      1.17710        -0.018638     -0.015092     -0.001527
      9.18049      1.74299      8.06625         0.006748     -0.007070     -0.000051
      9.36299     12.93318      1.18198         0.008368     -0.000335      0.002952
      7.36815      9.24534      8.07901        -0.012375      0.019396     -0.002174
     -0.27393     -1.51337      5.70355         0.011452     -0.012560     -0.000230
     -2.27761     -5.17214     12.56473        -0.007107     -0.001796     -0.008094
     -2.09735      5.99079      5.69409         0.008583     -0.022122     -0.004345
     -4.07063      2.33413     12.57780         0.011268     -0.010697     -0.001206
      7.11285     -1.53618      5.71330        -0.019155     -0.011425      0.001330
      5.04594     -5.17859     12.58957         0.014444      0.005586     -0.013540
      5.23457      5.99561      5.70494        -0.013791     -0.004929      0.010739
      3.41222      2.40786     12.56770        -0.005107      0.003863     -0.001426
      3.77518      2.43071      1.04451        -0.017509      0.018920      0.029934
      1.74952     -1.21910      8.02057         0.005670      0.009237     -0.002150
      1.98221      9.93207      1.08578         0.003343      0.003543      0.008645
     -0.01839      6.31746      7.94092         0.010265      0.007113     -0.001440
     11.10162      2.40616      1.07815        -0.013294      0.005213     -0.000878
      9.17718     -1.24300      7.96839        -0.010986     -0.009601      0.014104
      9.33268      9.94529      1.11131        -0.010809      0.022933      0.001023
      7.31791      6.27079      7.95979        -0.008930      0.004341     -0.000479
     -0.23864      1.46765      5.79805         0.027482      0.018394      0.015647
     -2.22410     -2.19249     12.67763         0.013936      0.005373     -0.007580
     -2.06580      8.96489      5.79027         0.024789      0.012788      0.003536
     -4.01999      5.31241     12.68293        -0.022103     -0.001999     -0.005610
      7.08889      1.44981      5.81632         0.011443      0.004722      0.000119
      5.09319     -2.19756     12.69468         0.007527     -0.006694     -0.010859
      5.29237      8.97575      5.82311         0.006743     -0.003650     -0.002526
      3.30504      5.36677     12.68987         0.034546      0.003014     -0.011176
      3.63490     -0.18076      2.69959        -0.022363      0.008481     -0.029773
      1.62785     -3.85546      9.61507        -0.001621     -0.000835     -0.025284
      1.82819      7.31933      2.74315        -0.000129     -0.000512      0.006637
     -0.15353      3.70799      9.58760         0.008891     -0.001106      0.003340
     10.95829     -0.20165      2.74855         0.012279     -0.002348     -0.011253
      8.97524     -3.85321      9.62982         0.003951     -0.024162     -0.032896
      9.15431      7.31154      2.75322         0.001339      0.008091     -0.003674
      7.16902      3.65626      9.62967         0.000206      0.006235      0.023569
     -0.09107      4.07531      4.13266         0.017793      0.029394     -0.000481
     -2.08415      0.40627     10.98813         0.004643      0.007550      0.003374
     -1.92268     11.55706      4.11316        -0.000378      0.008862     -0.012490
     -3.88188      7.92086     11.01747        -0.003277     -0.004866      0.005576
      7.23037      4.06190      4.14646        -0.001467     -0.000165      0.006100
      5.23322      0.39348     11.00112        -0.002390     -0.006504      0.000886
      5.48904     11.57645      4.12855        -0.000726     -0.003164     -0.000206
      3.44246      7.95526     11.00488         0.005722      0.002570     -0.014604
     -1.79190     -1.97393      5.83018        -0.007417      0.000347      0.000535
     -3.80246     -5.61605     12.70375         0.005470      0.001025      0.000818
     -3.62075      5.54330      5.84064         0.005195      0.001272     -0.000358
     -5.59582      1.88657     12.71521        -0.001884     -0.003023      0.001213
      5.61378     -2.05386      5.87637         0.011176      0.005744     -0.002566
      3.52425     -5.63859     12.72403        -0.016287     -0.000256      0.002270
      3.70547      5.56300      5.84317         0.009281      0.002181     -0.000691
      1.74686      1.93525     12.71597         0.001129     -0.000553     -0.000369
      5.35241      5.83676      1.04887         0.021148      0.003515     -0.000922
      3.36545      2.18290      7.92200         0.002894     -0.001009      0.000126
      3.56617     13.33833      1.03794         0.004539     -0.002016     -0.000584
      1.56273      9.71922      7.88903         0.013452      0.002144      0.001000
     12.67755      5.84051      1.03604         0.010661      0.004105     -0.001097
     10.69780      2.21455      7.91879        -0.008684      0.000578      0.000701
     10.88552     13.36767      1.02144        -0.001944      0.001690     -0.000912
      8.89215      9.68808      7.93444         0.008730     -0.001957     -0.001789
      3.91671      1.37135      2.25796         0.000457     -0.009765     -0.002029
      1.81407     -2.25999      9.26477        -0.001660     -0.012708      0.008382
      2.12042      8.88188      2.30991        -0.001222      0.003546     -0.004077
      0.10281      5.27341      9.18409        -0.002618      0.000390      0.002419
     11.21146      1.36642      2.32168        -0.001831     -0.006530      0.007797
      9.27947     -2.29358      9.20428         0.001214      0.014437     -0.008580
      9.41625      8.88390      2.32552        -0.002226     -0.016336      0.008694
      7.43746      5.21583      9.18860         0.002326      0.002092     -0.001130
     -0.34849      2.50919      4.55702        -0.004405     -0.024123      0.007456
     -2.32878     -1.14904     11.43324        -0.001351     -0.015292      0.010696
     -2.23393     10.00355      4.55039        -0.001936     -0.008269      0.002768
     -4.16077      6.35996     11.45111         0.001427     -0.002977      0.004038
      6.96585      2.49916      4.58051         0.001086     -0.000095      0.000259
      4.95643     -1.15210     11.45293         0.001640      0.011308     -0.004206
      5.18935     10.02270      4.58418        -0.001039     -0.000775      0.002194
      3.16426      6.39169     11.44852         0.000086     -0.006048      0.004853
      5.03443      2.38426      0.08512         0.020587     -0.002358     -0.018691
      3.05716     -1.33001      7.12942         0.000376      0.001861     -0.001812
      3.26494      9.86604      0.12372        -0.001085      0.000239     -0.000719
      1.25073      6.23899      6.99192        -0.006371     -0.000163      0.007824
     12.36265      2.31987      0.11928         0.011010      0.000202     -0.009667
     10.43349     -1.33603      7.00508         0.008753      0.000777     -0.008486
     10.56632      9.85742      0.12454         0.006357     -0.002792     -0.006401
      8.57775      6.20051      6.99904         0.006357      0.000540     -0.003680
     -1.50675      1.54683      6.74847        -0.005642      0.000034      0.000246
     -3.48530     -2.10588     13.63443        -0.006102      0.000498     -0.001871
     -3.31535      9.01725      6.76543        -0.008856      0.000310      0.007223
     -5.28100      5.36496     13.64168         0.010167     -0.001258     -0.008004
      5.82245      1.52334      6.76960        -0.008350      0.001424      0.005140
      3.82780     -2.11766     13.64910        -0.010755      0.000832      0.012901
      4.02266      9.05066      6.76653        -0.005646     -0.000766      0.004432
      2.03742      5.35107     13.63774        -0.012324     -0.000273      0.010974
      4.86933     -1.07502      2.12039         0.008900     -0.001514     -0.000362
      2.87776     -4.66600      8.95539         0.000184     -0.003074      0.000229
      3.06596      6.45132      2.12873         0.001239     -0.000740     -0.001476
      1.08964      2.83662      9.00586        -0.001796      0.002679      0.002390
     12.20265     -1.05974      2.13449        -0.010431      0.012667      0.009167
     10.19819     -4.74816      9.02867        -0.007842      0.005228      0.007070
     10.38165      6.44380      2.12669         0.003514     -0.000857     -0.001590
      8.39489      2.76951      9.02505        -0.000542      0.001714      0.004330
     -1.32699      4.94004      4.74917        -0.016831      0.016099      0.014126
     -3.28857      1.29270     11.62852        -0.008415      0.008971      0.007354
     -3.09130     12.48400      4.75987        -0.001047      0.004976      0.004257
     -5.10504      8.81353     11.62256         0.001100     -0.000186      0.002161
      6.00161      4.94709      4.75586         0.009733     -0.009111     -0.009205
      3.95058      1.27337     11.60722         0.003062     -0.004289     -0.001772
      4.29844     12.49516      4.74075         0.001657     -0.000968     -0.002690
      2.21797      8.82725     11.62779        -0.009275      0.007194      0.007110
      3.69819     -0.15932      4.30004         0.002851      0.001998      0.009772
      1.73454     -3.93486     11.20944        -0.000827     -0.001783      0.015895
      1.91544      7.28356      4.33907         0.002125      0.001302     -0.006112
     -0.07704      3.66390     11.19967         0.000192     -0.000556      0.002815
     11.03182     -0.25496      4.34609        -0.000237     -0.000037      0.004587
      9.03889     -3.89188     11.22941         0.000987      0.000283      0.021587
      9.23518      7.26976      4.34914        -0.000862      0.002489      0.002835
      7.25047      3.62268     11.23086        -0.000298     -0.001408     -0.013628
     -0.16689      4.12476      2.53344        -0.001625     -0.000536     -0.006121
     -2.15716      0.47093      9.39663        -0.003411      0.002090     -0.013949
     -2.01821     11.61720      2.51733         0.001818     -0.002131      0.007421
     -3.95689      7.95402      9.41905        -0.000778      0.000568     -0.003350
      7.14549      4.10463      2.54674         0.000339      0.001355     -0.005321
      5.14837      0.45402      9.41282        -0.003034      0.002282      0.004169
      5.38544     11.59915      2.52949         0.000962      0.000026      0.000366
      3.34874      7.99335      9.40817        -0.000630     -0.006247      0.016100
      3.65392      3.89016      1.75805         0.002729     -0.010834     -0.008737
      1.63501      0.26857      8.67360         0.001068     -0.011860      0.001162
      1.87417     11.40252      1.75813        -0.001196     -0.005157     -0.000756
     -0.14007      7.79114      8.62138        -0.001886     -0.003754     -0.003280
     10.99523      3.88398      1.75328        -0.000415      0.011222      0.000270
      9.06813      0.23021      8.65276         0.000966      0.000042     -0.000477
      9.20208     11.42031      1.76659         0.002382     -0.015238     -0.001532
      7.21052      7.73561      8.66071         0.000132     -0.021639      0.002751
     -0.11863     -0.00487      5.11925        -0.001559     -0.002509     -0.003885
     -2.11477     -3.65973     11.98543        -0.000708     -0.004045      0.000421
     -1.94054      7.49596      5.10014        -0.000383      0.008232     -0.002193
     -3.89725      3.83989     11.99537        -0.000141     -0.000645     -0.001296
      7.20359     -0.02087      5.13060         0.001429      0.007911     -0.002836
      5.19736     -3.66691     12.01037         0.000219      0.001569      0.004299
      5.39479      7.50761      5.11442         0.002043      0.009790     -0.000844
      3.44761      3.88597     11.97668        -0.002222      0.000307      0.000263
      1.31122      4.54829      4.73138        -0.013051     -0.007899     -0.005077
     -0.66352      0.88611     11.58151         0.001273     -0.001336     -0.000983
     -0.48283     11.95585      4.67980         0.004707     -0.001086      0.000111
     -2.47271      8.37043     11.61870         0.005715      0.004341      0.000904
      8.63756      4.52899      4.73305         0.001597      0.002152      0.000534
      6.59836      0.90621     11.63324        -0.002494     -0.004011     -0.001750
      6.90520     12.02082      4.71302         0.000148      0.001363      0.002349
      4.85414      8.40243     11.59447        -0.005223     -0.000250     -0.004100
      2.23263     -0.66649      2.11645         0.022271      0.011108      0.010104
      0.23061     -4.34314      9.02667         0.001953      0.000950      0.000123
      0.42435      6.86446      2.14209        -0.006087     -0.003680     -0.005173
     -1.55533      3.21604      9.01830        -0.010252     -0.006187     -0.006057
      9.56420     -0.68438      2.13929        -0.002169     -0.001436     -0.002613
      7.56670     -4.30323      9.02517         0.007148      0.003669      0.005455
      7.74252      6.85225      2.16200        -0.001602     -0.001540     -0.000690
      5.75733      3.19034      9.04805        -0.005451     -0.005039     -0.004758
      1.15064      1.78516      6.58437        -0.016450     -0.003324     -0.011615
     -0.82520     -1.87688     13.45320        -0.005743     -0.000128     -0.003197
     -0.66347      9.30101      6.54645        -0.014339     -0.002484     -0.014103
     -2.62042      5.62766     13.45189         0.013056      0.001987      0.010173
      8.48369      1.75891      6.59406        -0.008917     -0.002827     -0.006294
      6.49004     -1.87410     13.45802         0.007417      0.001741      0.008574
      6.68686      9.26882      6.59863        -0.001865      0.000078      0.000945
      4.69609      5.65547     13.46446        -0.015713     -0.000880     -0.011787
      2.37425      2.11564      0.28488         0.001644     -0.001324      0.003676
      0.38896     -1.53115      7.19144        -0.004496      0.000947     -0.004768
      0.60568      9.60581      0.29107        -0.015926     -0.001034     -0.014413
     -1.40891      5.98301      7.17125        -0.007046     -0.000606     -0.008924
      9.70157      2.09719      0.30755         0.009241      0.001123      0.012646
      7.78756     -1.54299      7.19070         0.008353      0.001869      0.005790
      7.92041      9.63833      0.30758         0.002240      0.001019      0.005747
      5.91781      5.97539      7.18322         0.004137      0.001196      0.003643
      3.85433     -1.57918      5.47676         0.002073     -0.004589      0.004680
 -----------------------------------------------------------------------------------
    total drift:                                0.041044     -0.071090     -0.177688


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2089.51722999 eV

  energy  without entropy=    -2089.51722999  energy(sigma->0) =    -2089.51722999

 d Force =-0.1259611E-03[-0.505E-03, 0.253E-03]  d Energy =-0.1407124E-03 0.148E-04
 d Force =-0.2683598E+00[-0.270E+00,-0.267E+00]  d Ewald  =-0.2683598E+00 0.115E-07


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


    POTLOK:  cpu time      2.9263: real time      2.9364


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.176E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2482
 eigenvalue spectrum of G is  0.2482


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


    WAVPRE:  cpu time      0.1887: real time      0.1937
    FEWALD:  cpu time      0.2610: real time      0.2621
    ORTHCH:  cpu time      0.9257: real time      0.9299
    POTLOK:  cpu time      2.9245: real time      2.9340
    EDDIAG:  cpu time     83.1981: real time     83.5977
    CHARGE:  cpu time      0.2383: real time      0.2394
 writing wavefunctions
     LOOP+:  cpu time   1953.2824: real time   1970.7992


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




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


    POTLOK:  cpu time      0.2277: real time      0.2287
    SETDIJ:  cpu time      2.6947: real time      2.7040
    TRIAL :  cpu time     85.5888: real time     86.0461
    CORREC:  cpu time     86.4609: real time     86.9157
    CHARGE:  cpu time      0.2371: real time      0.2381
    --------------------------------------------
      LOOP:  cpu time    175.2237: real time    176.1472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1824801E-02  (-0.1701135E-02)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8934339 magnetization       3.7830925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.97476111
  -exchange      EXHF   =      4802.64203514
  -V(xc)+E(xc)   XCENC  =      1968.57896723
  PAW double counting   =    318777.07069903  -317899.48280565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.58256497
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51540474 eV

  energy without entropy =    -2089.51540474  energy(sigma->0) =    -2089.51540474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2275
    SETDIJ:  cpu time      2.6958: real time      2.7045
    TRIAL :  cpu time     85.3356: real time     85.7768
    CORREC:  cpu time     86.5080: real time     86.9232
    CHARGE:  cpu time      0.2372: real time      0.2382
    --------------------------------------------
      LOOP:  cpu time    175.0043: real time    175.8824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1701516E-02  (-0.2670959E-03)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937965 magnetization       3.7831159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.74488179
  -exchange      EXHF   =      4802.63381313
  -V(xc)+E(xc)   XCENC  =      1968.57485965
  PAW double counting   =    318764.06069533  -317886.47163027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.80298790
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51710625 eV

  energy without entropy =    -2089.51710625  energy(sigma->0) =    -2089.51710625
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2240: real time      0.2250
    SETDIJ:  cpu time      2.6993: real time      2.7073
    TRIAL :  cpu time     85.3774: real time     85.8018
    CORREC:  cpu time     86.5107: real time     86.9296
    CHARGE:  cpu time      0.2369: real time      0.2379
    --------------------------------------------
      LOOP:  cpu time    175.0494: real time    175.9098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2670870E-03  (-0.5076173E-04)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8937101 magnetization       3.7831111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.86424623
  -exchange      EXHF   =      4802.64151421
  -V(xc)+E(xc)   XCENC  =      1968.57892594
  PAW double counting   =    318770.90328351  -317893.31626014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69361622
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51737334 eV

  energy without entropy =    -2089.51737334  energy(sigma->0) =    -2089.51737334
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2261: real time      0.2270
    SETDIJ:  cpu time      2.6978: real time      2.7065
    TRIAL :  cpu time     85.4248: real time     85.8581
    CORREC:  cpu time     86.5543: real time     86.9736
    CHARGE:  cpu time      0.2370: real time      0.2380
    --------------------------------------------
      LOOP:  cpu time    175.1411: real time    176.0163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5075427E-04  (-0.1123901E-04)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8936227 magnetization       3.7831071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.85955048
  -exchange      EXHF   =      4802.63980192
  -V(xc)+E(xc)   XCENC  =      1968.57823915
  PAW double counting   =    318771.98691451  -317894.40010342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69575138
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51742409 eV

  energy without entropy =    -2089.51742409  energy(sigma->0) =    -2089.51742409
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2248: real time      0.2258
    SETDIJ:  cpu time      2.6944: real time      2.7033
    TRIAL :  cpu time     85.4309: real time     85.8777
    CORREC:  cpu time    128.9277: real time    129.5799
    CHARGE:  cpu time      3.4059: real time      3.4221
    --------------------------------------------
      LOOP:  cpu time    220.6847: real time    221.8166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1124062E-04  (-0.3464285E-05)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8936306 magnetization       3.7831087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.84484527
  -exchange      EXHF   =      4802.63842640
  -V(xc)+E(xc)   XCENC  =      1968.57759399
  PAW double counting   =    318770.02459270  -317892.43754907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70867969
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51743533 eV

  energy without entropy =    -2089.51743533  energy(sigma->0) =    -2089.51743533
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      3.9325: real time      3.9487
    SETDIJ:  cpu time      2.7003: real time      2.7088
    TRIAL :  cpu time     85.2901: real time     85.7140
    CORREC:  cpu time     86.3486: real time     86.8073
    CHARGE:  cpu time      0.2413: real time      0.2423
    --------------------------------------------
      LOOP:  cpu time    178.5902: real time    179.5012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3466055E-05  (-0.1174557E-05)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8936500 magnetization       3.7831103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.84815614
  -exchange      EXHF   =      4802.63871532
  -V(xc)+E(xc)   XCENC  =      1968.57774598
  PAW double counting   =    318768.55987511  -317890.97284487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70579981
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51743880 eV

  energy without entropy =    -2089.51743880  energy(sigma->0) =    -2089.51743880
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2255: real time      0.2264
    SETDIJ:  cpu time      2.6961: real time      2.7058
    TRIAL :  cpu time     85.4226: real time     85.8424
    CORREC:  cpu time     86.4204: real time     86.8601
    CHARGE:  cpu time      0.2402: real time      0.2412
    --------------------------------------------
      LOOP:  cpu time    175.0160: real time    175.8889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1175165E-05  (-0.5600682E-06)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8936504 magnetization       3.7831107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.85309769
  -exchange      EXHF   =      4802.63908213
  -V(xc)+E(xc)   XCENC  =      1968.57794207
  PAW double counting   =    318768.35285118  -317890.76586671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70137655
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51743998 eV

  energy without entropy =    -2089.51743998  energy(sigma->0) =    -2089.51743998
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2251: real time      0.2261
    SETDIJ:  cpu time      2.6917: real time      2.7022
    TRIAL :  cpu time     85.2832: real time     85.6983
    CORREC:  cpu time    124.7218: real time    129.0171
    EDDIAG:  cpu time    128.9408: real time    132.1164
    CHARGE:  cpu time      3.2328: real time      3.4457
    --------------------------------------------
      LOOP:  cpu time    345.1063: real time    353.2189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5601933E-06  (-0.2445819E-06)
 number of electron    1124.9999992 magnetization       6.9999977
 augmentation part      141.8936398 magnetization       3.7831101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.54469350
  -Hartree energ DENC   =    -27089.85473412
  -exchange      EXHF   =      4802.63902834
  -V(xc)+E(xc)   XCENC  =      1968.57799164
  PAW double counting   =    318768.65150964  -317891.06451821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69986155
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51744054 eV

  energy without entropy =    -2089.51744054  energy(sigma->0) =    -2089.51744054
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9834


 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  -5.1334       2  -5.3177       3  -5.0794       4  -5.2049       5  -5.1126
       6  -5.2102       7  -5.1073       8  -5.1619       9  -5.1317      10  -5.1287
      11  -5.2028      12  -5.1149      13  -5.1757      14  -5.0881      15  -5.4203
      16  -5.1902      17 -70.7163      18 -70.7517      19 -71.8374      20 -70.6879
      21 -70.7244      22 -70.7229      23 -70.9170      24 -70.7889      25 -70.7899
      26 -70.7216      27 -70.6976      28 -70.8402      29 -70.7776      30 -70.8075
      31 -70.7589      32 -82.0914      33 -82.0212      34 -82.0433      35 -82.0049
      36 -82.0355      37 -81.9713      38 -82.0792      39 -81.9655      40 -81.9414
      41 -81.9918      42 -81.9558      43 -82.1280      44 -81.8702      45 -82.0004
      46 -82.0393      47 -83.3115      48 -81.9433      49 -81.9192      50 -82.2572
      51 -82.0003      52 -81.9770      53 -81.9156      54 -82.3110      55 -81.9786
      56 -81.9538      57 -82.0761      58 -81.9625      59 -81.9966      60 -81.9593
      61 -82.0729      62 -82.0142      63 -82.2725      64 -81.6057      65 -81.6373
      66 -81.7289      67 -81.8478      68 -81.6366      69 -81.6275      70 -81.7413
      71 -81.6591      72 -81.6168      73 -81.8910      74 -81.6053      75 -81.6502
      76 -81.6495      77 -82.0005      78 -81.6194      79 -81.6732      80 -63.3493
      81 -63.4083      82 -63.3885      83 -63.5590      84 -63.3799      85 -63.4478
      86 -63.4421      87 -67.4808      88 -63.5576      89 -63.4338      90 -63.4542
      91 -63.4152      92 -63.4537      93 -63.4063      94 -63.4417      95 -63.3929
      96 -64.2171      97 -64.2473      98 -64.3999      99 -64.3437     100 -64.2260
     101 -64.2121     102 -64.4268     103 -64.2472     104 -64.2111     105 -64.3876
     106 -64.2401     107 -64.2510     108 -64.2300     109 -64.4369     110 -64.2968
     111 -64.3939     112 -63.3321     113 -63.3429     114 -63.9485     115 -63.3374
     116 -63.3201     117 -63.2901     118 -63.5497     119 -63.3192     120 -63.3196
     121 -63.3934     122 -63.3036     123 -63.3205     124 -63.3190     125 -63.4316
     126 -63.3429     127 -63.5284     128 -64.1678     129 -64.1520     130 -64.2588
     131 -64.2472     132 -64.1559     133 -64.1104     134 -64.1881     135 -64.1234
     136 -64.1006     137 -64.2938     138 -64.1202     139 -64.1414     140 -64.1607
     141 -65.0813     142 -64.0841     143 -64.1496     144 -63.1966     145 -63.1529
     146 -63.1530     147 -63.6325     148 -63.0805     149 -63.0837     150 -63.1329
     151 -63.1528     152 -63.0950     153 -63.2210     154 -63.1144     155 -63.0973
     156 -63.1338     157 -63.2870     158 -63.1113     159 -63.1306     160 -64.1796
     161 -64.1475     162 -64.2506     163 -64.1380     164 -64.1399     165 -64.1098
     166 -64.3106     167 -64.1215     168 -64.1042     169 -64.1681     170 -64.1051
     171 -64.1930     172 -64.0997     173 -64.1708     174 -64.2330     175 -64.8965
     176 -63.0855     177 -63.6590     178 -63.1891     179 -63.1319     180 -63.0871
     181 -63.3568     182 -63.0727     183 -63.1087     184 -63.1094     185 -63.0939
     186 -63.1790     187 -63.2199     188 -63.1144     189 -63.0930     190 -63.2169
     191 -63.1230     192 -64.2138     193 -64.3416     194 -64.1998     195 -64.2555
     196 -64.1908     197 -64.2773     198 -64.2322     199 -64.3952     200 -64.2081
     201 -64.1995     202 -64.3795     203 -64.2041     204 -64.2133     205 -64.1519
     206 -65.0322     207 -64.2471     208 -41.8946



 E-fermi :  -1.4296     XC(G=0):  -6.3746     alpha+bet : -9.1582

 Fermi energy:         5.8633476069

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1085      1.00000
      2     -23.9302      1.00000
      3     -23.7562      1.00000
      4     -23.6675      1.00000
      5     -23.6514      1.00000
      6     -23.6268      1.00000
      7     -23.5999      1.00000
      8     -23.5169      1.00000
      9     -23.5031      1.00000
     10     -23.4994      1.00000
     11     -23.4565      1.00000
     12     -23.3333      1.00000
     13     -23.3017      1.00000
     14     -23.2759      1.00000
     15     -23.2425      1.00000
     16     -23.2052      1.00000
     17     -23.1925      1.00000
     18     -23.1356      1.00000
     19     -23.0854      1.00000
     20     -23.0506      1.00000
     21     -23.0392      1.00000
     22     -22.9932      1.00000
     23     -22.9849      1.00000
     24     -22.9793      1.00000
     25     -22.9537      1.00000
     26     -22.9227      1.00000
     27     -22.9062      1.00000
     28     -22.9003      1.00000
     29     -22.8836      1.00000
     30     -22.8249      1.00000
     31     -22.6137      1.00000
     32     -22.5751      1.00000
     33     -22.5376      1.00000
     34     -22.5169      1.00000
     35     -22.4916      1.00000
     36     -22.4181      1.00000
     37     -22.3572      1.00000
     38     -22.3430      1.00000
     39     -22.3219      1.00000
     40     -22.3096      1.00000
     41     -22.3039      1.00000
     42     -22.2680      1.00000
     43     -22.2599      1.00000
     44     -22.2509      1.00000
     45     -22.2188      1.00000
     46     -22.1812      1.00000
     47     -22.0590      1.00000
     48     -21.9116      1.00000
     49     -21.8761      1.00000
     50     -21.8726      1.00000
     51     -21.8407      1.00000
     52     -21.8340      1.00000
     53     -21.8273      1.00000
     54     -21.8158      1.00000
     55     -21.8097      1.00000
     56     -21.7998      1.00000
     57     -21.7863      1.00000
     58     -21.7832      1.00000
     59     -21.7778      1.00000
     60     -21.7684      1.00000
     61     -21.7657      1.00000
     62     -21.7595      1.00000
     63     -21.7582      1.00000
     64     -21.7464      1.00000
     65     -21.7444      1.00000
     66     -21.7438      1.00000
     67     -21.6645      1.00000
     68     -21.5468      1.00000
     69     -21.5332      1.00000
     70     -21.5007      1.00000
     71     -21.4522      1.00000
     72     -21.4496      1.00000
     73     -21.4220      1.00000
     74     -21.4025      1.00000
     75     -21.3854      1.00000
     76     -21.3634      1.00000
     77     -21.3476      1.00000
     78     -21.3349      1.00000
     79     -21.3316      1.00000
     80     -21.3277      1.00000
     81     -21.3107      1.00000
     82     -21.3022      1.00000
     83     -21.2221      1.00000
     84     -21.1955      1.00000
     85     -21.1717      1.00000
     86     -21.1639      1.00000
     87     -21.1376      1.00000
     88     -21.1211      1.00000
     89     -21.0958      1.00000
     90     -21.0759      1.00000
     91     -21.0562      1.00000
     92     -21.0459      1.00000
     93     -21.0378      1.00000
     94     -21.0268      1.00000
     95     -21.0218      1.00000
     96     -21.0065      1.00000
     97     -20.9963      1.00000
     98     -20.9786      1.00000
     99     -20.9755      1.00000
    100     -20.9691      1.00000
    101     -20.9601      1.00000
    102     -20.9433      1.00000
    103     -20.9399      1.00000
    104     -20.9274      1.00000
    105     -20.9240      1.00000
    106     -20.9162      1.00000
    107     -20.9123      1.00000
    108     -20.9057      1.00000
    109     -20.8979      1.00000
    110     -20.8870      1.00000
    111     -20.8669      1.00000
    112     -20.8587      1.00000
    113     -20.8547      1.00000
    114     -20.8455      1.00000
    115     -20.7804      1.00000
    116     -20.7485      1.00000
    117     -20.7373      1.00000
    118     -20.7353      1.00000
    119     -20.7218      1.00000
    120     -20.7062      1.00000
    121     -20.6997      1.00000
    122     -20.6149      1.00000
    123     -20.6077      1.00000
    124     -20.5621      1.00000
    125     -20.5583      1.00000
    126     -20.5473      1.00000
    127     -20.5279      1.00000
    128     -20.5216      1.00000
    129     -13.7079      1.00000
    130     -13.6936      1.00000
    131     -13.6275      1.00000
    132     -13.6204      1.00000
    133     -13.5732      1.00000
    134     -13.5576      1.00000
    135     -13.4938      1.00000
    136     -13.4887      1.00000
    137     -13.4870      1.00000
    138     -13.4710      1.00000
    139     -13.4650      1.00000
    140     -13.4621      1.00000
    141     -13.4541      1.00000
    142     -13.4524      1.00000
    143     -13.4521      1.00000
    144     -13.4431      1.00000
    145     -13.4249      1.00000
    146     -13.4218      1.00000
    147     -13.4204      1.00000
    148     -13.4188      1.00000
    149     -13.4151      1.00000
    150     -13.4118      1.00000
    151     -13.4084      1.00000
    152     -13.4073      1.00000
    153     -13.3981      1.00000
    154     -13.3951      1.00000
    155     -13.3948      1.00000
    156     -13.3927      1.00000
    157     -13.3887      1.00000
    158     -13.3854      1.00000
    159     -13.3833      1.00000
    160     -13.3785      1.00000
    161     -13.3760      1.00000
    162     -13.3736      1.00000
    163     -13.3682      1.00000
    164     -13.3666      1.00000
    165     -13.3630      1.00000
    166     -13.3602      1.00000
    167     -13.3530      1.00000
    168     -13.3405      1.00000
    169     -13.3386      1.00000
    170     -13.3360      1.00000
    171     -13.3348      1.00000
    172     -13.3266      1.00000
    173     -13.3161      1.00000
    174     -13.3111      1.00000
    175     -13.3026      1.00000
    176     -13.2896      1.00000
    177     -11.8025      1.00000
    178     -11.4713      1.00000
    179     -11.4084      1.00000
    180     -11.3078      1.00000
    181     -11.1170      1.00000
    182     -10.9093      1.00000
    183     -10.8866      1.00000
    184     -10.8743      1.00000
    185     -10.8274      1.00000
    186     -10.7790      1.00000
    187     -10.7375      1.00000
    188     -10.6708      1.00000
    189     -10.6403      1.00000
    190     -10.6253      1.00000
    191     -10.5801      1.00000
    192     -10.4884      1.00000
    193     -10.2513      1.00000
    194     -10.1829      1.00000
    195     -10.1606      1.00000
    196     -10.0988      1.00000
    197     -10.0494      1.00000
    198     -10.0432      1.00000
    199      -9.9615      1.00000
    200      -9.9078      1.00000
    201      -9.8705      1.00000
    202      -9.8420      1.00000
    203      -9.8252      1.00000
    204      -9.7331      1.00000
    205      -9.4412      1.00000
    206      -9.2822      1.00000
    207      -9.1094      1.00000
    208      -9.0742      1.00000
    209      -9.0472      1.00000
    210      -8.9905      1.00000
    211      -8.9719      1.00000
    212      -8.9310      1.00000
    213      -8.8658      1.00000
    214      -8.8405      1.00000
    215      -8.8197      1.00000
    216      -8.7741      1.00000
    217      -8.7388      1.00000
    218      -8.6364      1.00000
    219      -8.5809      1.00000
    220      -8.5491      1.00000
    221      -8.5086      1.00000
    222      -8.4964      1.00000
    223      -8.4256      1.00000
    224      -8.3475      1.00000
    225      -8.3053      1.00000
    226      -8.2778      1.00000
    227      -8.2607      1.00000
    228      -8.1937      1.00000
    229      -8.1256      1.00000
    230      -8.0957      1.00000
    231      -8.0322      1.00000
    232      -7.9996      1.00000
    233      -7.9823      1.00000
    234      -7.9367      1.00000
    235      -7.9330      1.00000
    236      -7.9204      1.00000
    237      -7.9117      1.00000
    238      -7.8784      1.00000
    239      -7.8641      1.00000
    240      -7.8543      1.00000
    241      -7.8268      1.00000
    242      -7.8108      1.00000
    243      -7.8036      1.00000
    244      -7.7605      1.00000
    245      -7.7423      1.00000
    246      -7.7286      1.00000
    247      -7.6932      1.00000
    248      -7.6714      1.00000
    249      -7.6643      1.00000
    250      -7.6090      1.00000
    251      -7.5743      1.00000
    252      -7.5502      1.00000
    253      -7.5247      1.00000
    254      -7.5011      1.00000
    255      -7.4814      1.00000
    256      -7.4377      1.00000
    257      -7.4231      1.00000
    258      -7.4143      1.00000
    259      -7.3854      1.00000
    260      -7.3408      1.00000
    261      -7.3094      1.00000
    262      -7.2911      1.00000
    263      -7.0164      1.00000
    264      -6.9885      1.00000
    265      -6.9199      1.00000
    266      -6.8946      1.00000
    267      -6.8143      1.00000
    268      -6.8054      1.00000
    269      -6.7673      1.00000
    270      -6.7595      1.00000
    271      -6.7474      1.00000
    272      -6.7248      1.00000
    273      -6.7132      1.00000
    274      -6.7031      1.00000
    275      -6.6784      1.00000
    276      -6.6713      1.00000
    277      -6.6409      1.00000
    278      -6.5947      1.00000
    279      -6.5853      1.00000
    280      -6.5524      1.00000
    281      -6.5251      1.00000
    282      -6.5173      1.00000
    283      -6.4787      1.00000
    284      -6.4638      1.00000
    285      -6.4451      1.00000
    286      -6.4338      1.00000
    287      -6.4020      1.00000
    288      -6.3921      1.00000
    289      -6.3739      1.00000
    290      -6.3544      1.00000
    291      -6.3446      1.00000
    292      -6.3150      1.00000
    293      -6.2969      1.00000
    294      -6.2814      1.00000
    295      -6.2662      1.00000
    296      -6.2548      1.00000
    297      -6.2431      1.00000
    298      -6.2031      1.00000
    299      -6.1845      1.00000
    300      -6.1785      1.00000
    301      -6.1498      1.00000
    302      -6.1446      1.00000
    303      -6.1316      1.00000
    304      -6.1035      1.00000
    305      -6.0895      1.00000
    306      -6.0698      1.00000
    307      -6.0381      1.00000
    308      -6.0015      1.00000
    309      -5.9343      1.00000
    310      -5.9157      1.00000
    311      -5.9128      1.00000
    312      -5.8651      1.00000
    313      -5.8434      1.00000
    314      -5.7902      1.00000
    315      -5.7702      1.00000
    316      -5.7475      1.00000
    317      -5.7299      1.00000
    318      -5.6889      1.00000
    319      -5.6539      1.00000
    320      -5.5378      1.00000
    321      -5.4828      1.00000
    322      -5.4517      1.00000
    323      -5.4285      1.00000
    324      -5.4204      1.00000
    325      -5.3943      1.00000
    326      -5.3780      1.00000
    327      -5.3604      1.00000
    328      -5.3280      1.00000
    329      -5.3252      1.00000
    330      -5.3079      1.00000
    331      -5.2905      1.00000
    332      -5.2672      1.00000
    333      -5.2638      1.00000
    334      -5.2086      1.00000
    335      -5.1913      1.00000
    336      -5.1494      1.00000
    337      -5.1211      1.00000
    338      -5.0957      1.00000
    339      -5.0786      1.00000
    340      -5.0476      1.00000
    341      -5.0435      1.00000
    342      -4.9768      1.00000
    343      -4.9670      1.00000
    344      -4.9612      1.00000
    345      -4.9502      1.00000
    346      -4.9391      1.00000
    347      -4.9228      1.00000
    348      -4.9062      1.00000
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    768      12.2920      0.00000
 Fermi energy:        -1.4295592912

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1990      1.00000
      2     -23.7475      1.00000
      3     -23.6597      1.00000
      4     -23.6431      1.00000
      5     -23.6221      1.00000
      6     -23.5924      1.00000
      7     -23.5275      1.00000
      8     -23.5061      1.00000
      9     -23.4930      1.00000
     10     -23.4479      1.00000
     11     -23.3223      1.00000
     12     -23.2937      1.00000
     13     -23.2641      1.00000
     14     -23.2351      1.00000
     15     -23.1945      1.00000
     16     -23.1863      1.00000
     17     -23.1231      1.00000
     18     -23.0987      1.00000
     19     -23.0593      1.00000
     20     -23.0259      1.00000
     21     -22.9855      1.00000
     22     -22.9720      1.00000
     23     -22.9703      1.00000
     24     -22.9477      1.00000
     25     -22.9152      1.00000
     26     -22.8962      1.00000
     27     -22.8888      1.00000
     28     -22.8719      1.00000
     29     -22.7940      1.00000
     30     -22.6039      1.00000
     31     -22.5590      1.00000
     32     -22.5322      1.00000
     33     -22.5082      1.00000
     34     -22.4907      1.00000
     35     -22.4420      1.00000
     36     -22.3840      1.00000
     37     -22.3285      1.00000
     38     -22.3115      1.00000
     39     -22.3006      1.00000
     40     -22.2957      1.00000
     41     -22.2610      1.00000
     42     -22.2525      1.00000
     43     -22.2389      1.00000
     44     -22.2083      1.00000
     45     -22.2046      1.00000
     46     -22.1673      1.00000
     47     -22.0423      1.00000
     48     -21.9026      1.00000
     49     -21.8689      1.00000
     50     -21.8635      1.00000
     51     -21.8310      1.00000
     52     -21.8259      1.00000
     53     -21.8209      1.00000
     54     -21.8097      1.00000
     55     -21.8044      1.00000
     56     -21.7938      1.00000
     57     -21.7778      1.00000
     58     -21.7732      1.00000
     59     -21.7642      1.00000
     60     -21.7579      1.00000
     61     -21.7543      1.00000
     62     -21.7523      1.00000
     63     -21.7412      1.00000
     64     -21.7389      1.00000
     65     -21.7370      1.00000
     66     -21.7160      1.00000
     67     -21.6377      1.00000
     68     -21.5267      1.00000
     69     -21.5213      1.00000
     70     -21.4927      1.00000
     71     -21.4439      1.00000
     72     -21.4284      1.00000
     73     -21.4112      1.00000
     74     -21.3894      1.00000
     75     -21.3745      1.00000
     76     -21.3545      1.00000
     77     -21.3415      1.00000
     78     -21.3245      1.00000
     79     -21.3204      1.00000
     80     -21.3180      1.00000
     81     -21.3002      1.00000
     82     -21.2860      1.00000
     83     -21.1938      1.00000
     84     -21.1596      1.00000
     85     -21.1482      1.00000
     86     -21.1249      1.00000
     87     -21.1170      1.00000
     88     -21.0761      1.00000
     89     -21.0609      1.00000
     90     -21.0448      1.00000
     91     -21.0234      1.00000
     92     -21.0157      1.00000
     93     -21.0068      1.00000
     94     -20.9965      1.00000
     95     -20.9901      1.00000
     96     -20.9821      1.00000
     97     -20.9685      1.00000
     98     -20.9607      1.00000
     99     -20.9543      1.00000
    100     -20.9368      1.00000
    101     -20.9337      1.00000
    102     -20.9278      1.00000
    103     -20.9203      1.00000
    104     -20.9036      1.00000
    105     -20.8969      1.00000
    106     -20.8901      1.00000
    107     -20.8802      1.00000
    108     -20.8696      1.00000
    109     -20.8671      1.00000
    110     -20.8555      1.00000
    111     -20.8341      1.00000
    112     -20.8201      1.00000
    113     -20.7888      1.00000
    114     -20.7714      1.00000
    115     -20.7424      1.00000
    116     -20.7311      1.00000
    117     -20.7160      1.00000
    118     -20.7003      1.00000
    119     -20.6944      1.00000
    120     -20.6335      1.00000
    121     -20.6064      1.00000
    122     -20.5568      1.00000
    123     -20.5536      1.00000
    124     -20.5425      1.00000
    125     -20.5231      1.00000
    126     -20.5161      1.00000
    127     -20.4629      1.00000
    128     -20.3468      1.00000
    129     -13.7015      1.00000
    130     -13.6888      1.00000
    131     -13.6226      1.00000
    132     -13.6142      1.00000
    133     -13.5685      1.00000
    134     -13.5521      1.00000
    135     -13.4905      1.00000
    136     -13.4854      1.00000
    137     -13.4837      1.00000
    138     -13.4678      1.00000
    139     -13.4621      1.00000
    140     -13.4592      1.00000
    141     -13.4515      1.00000
    142     -13.4496      1.00000
    143     -13.4491      1.00000
    144     -13.4403      1.00000
    145     -13.4225      1.00000
    146     -13.4188      1.00000
    147     -13.4175      1.00000
    148     -13.4160      1.00000
    149     -13.4123      1.00000
    150     -13.4093      1.00000
    151     -13.4059      1.00000
    152     -13.4044      1.00000
    153     -13.3955      1.00000
    154     -13.3923      1.00000
    155     -13.3922      1.00000
    156     -13.3905      1.00000
    157     -13.3862      1.00000
    158     -13.3831      1.00000
    159     -13.3812      1.00000
    160     -13.3763      1.00000
    161     -13.3738      1.00000
    162     -13.3705      1.00000
    163     -13.3659      1.00000
    164     -13.3642      1.00000
    165     -13.3610      1.00000
    166     -13.3577      1.00000
    167     -13.3502      1.00000
    168     -13.3380      1.00000
    169     -13.3360      1.00000
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    767      12.2823      0.00000
    768      12.3308      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
-14.200  -0.000  -0.015 -13.239  -0.000  -0.014   0.001  -0.002
 -0.000 -14.224  -0.004  -0.000 -13.261  -0.003  -0.001   0.002
 -0.015  -0.004 -14.231  -0.014  -0.003 -13.268   0.001  -0.001
-13.239  -0.000  -0.014 -12.342  -0.000  -0.012   0.001  -0.002
 -0.000 -13.261  -0.003  -0.000 -12.362  -0.003  -0.001   0.002
 -0.014  -0.003 -13.268  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.005   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.199  -0.000  -0.015 -13.238  -0.000  -0.014   0.001  -0.002
 -0.000 -14.223  -0.004  -0.000 -13.260  -0.004  -0.001   0.002
 -0.015  -0.004 -14.230  -0.014  -0.004 -13.267   0.001  -0.001
-13.238  -0.000  -0.014 -12.341  -0.000  -0.012   0.001  -0.002
 -0.000 -13.260  -0.004  -0.000 -12.361  -0.003  -0.001   0.002
 -0.014  -0.004 -13.267  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.008
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.005   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.821   0.079  -0.152  -0.827  -0.082   0.138   0.046  -0.001   0.010   0.006   0.010  -0.004  -0.022
  0.079   2.586  -0.020  -0.082  -0.613   0.016  -0.050   0.001  -0.005   0.030  -0.015  -0.001  -0.013
 -0.152  -0.020   2.470   0.138   0.016  -0.502   0.034  -0.000  -0.011  -0.004  -0.012  -0.025   0.008
 -0.827  -0.082   0.138   0.843   0.086  -0.123  -0.051  -0.003  -0.008  -0.007  -0.010   0.004   0.018
 -0.082  -0.613   0.016   0.086   0.652  -0.011   0.056   0.003   0.004  -0.026   0.012   0.002   0.011
  0.138   0.016  -0.502  -0.123  -0.011   0.547  -0.037  -0.002   0.011   0.004   0.009   0.020  -0.006
  0.046  -0.050   0.034  -0.051   0.056  -0.037   0.268   0.013  -0.009   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.000  -0.003   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.011  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.006   0.030  -0.004  -0.007  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.010  -0.015  -0.012  -0.010   0.012   0.009  -0.002  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.002   0.020   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.022  -0.013   0.008   0.018   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003  -0.000  -0.007  -0.003  -0.000   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.001
 -0.003  -0.001   0.000   0.003   0.001   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.002   0.000  -0.001  -0.002  -0.000   0.035   0.001   0.001   0.000   0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000   0.001   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        0.038   6.032   0.031   6.102
    2        0.049   6.049   0.039   6.136
    3        0.040   6.038   0.033   6.112
    4        0.041   6.035   0.032   6.107
    5        0.038   6.034   0.031   6.103
    6        0.040   6.033   0.031   6.104
    7        0.040   6.037   0.033   6.109
    8        0.038   6.032   0.031   6.101
    9        0.038   6.033   0.031   6.101
   10        0.039   6.034   0.032   6.104
   11        0.040   6.033   0.031   6.104
   12        0.039   6.035   0.032   6.106
   13        0.037   6.030   0.030   6.098
   14        0.040   6.037   0.033   6.110
   15        0.045   6.038   0.033   6.116
   16        0.040   6.034   0.032   6.106
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.435   0.466   0.000   0.901
   20        0.425   0.469   0.000   0.894
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.893
   23        0.423   0.465   0.000   0.888
   24        0.424   0.467   0.000   0.891
   25        0.424   0.467   0.000   0.891
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.896
   28        0.425   0.467   0.000   0.892
   29        0.424   0.468   0.000   0.893
   30        0.424   0.466   0.000   0.890
   31        0.424   0.466   0.000   0.890
   32        0.665   1.026   0.000   1.692
   33        0.664   1.024   0.000   1.689
   34        0.664   1.024   0.000   1.689
   35        0.664   1.022   0.000   1.686
   36        0.664   1.023   0.000   1.687
   37        0.664   1.025   0.000   1.689
   38        0.664   1.025   0.000   1.689
   39        0.665   1.027   0.000   1.692
   40        0.665   1.028   0.000   1.693
   41        0.664   1.025   0.000   1.690
   42        0.665   1.026   0.000   1.691
   43        0.663   1.023   0.000   1.686
   44        0.668   1.032   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.664   1.024   0.000   1.688
   47        0.672   1.024   0.000   1.696
   48        0.668   1.033   0.000   1.701
   49        0.669   1.031   0.000   1.700
   50        0.665   1.022   0.000   1.688
   51        0.666   1.026   0.000   1.692
   52        0.666   1.025   0.000   1.691
   53        0.667   1.030   0.000   1.698
   54        0.666   1.024   0.000   1.689
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.666   1.024   0.000   1.690
   58        0.666   1.026   0.000   1.692
   59        0.666   1.027   0.000   1.693
   60        0.666   1.026   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.667   1.028   0.000   1.695
   63        0.667   1.027   0.000   1.694
   64        0.670   1.030   0.000   1.700
   65        0.669   1.030   0.000   1.699
   66        0.668   1.027   0.000   1.695
   67        0.668   1.027   0.000   1.694
   68        0.667   1.025   0.000   1.693
   69        0.667   1.024   0.000   1.691
   70        0.667   1.023   0.000   1.690
   71        0.667   1.025   0.000   1.692
   72        0.667   1.026   0.000   1.693
   73        0.667   1.024   0.000   1.691
   74        0.670   1.029   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.668   1.021   0.000   1.689
   78        0.669   1.028   0.000   1.697
   79        0.668   1.027   0.000   1.696
   80        1.558   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.698   0.000   5.255
   83        1.558   3.693   0.000   5.251
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.596   3.354   0.000   4.949
   88        1.558   3.695   0.000   5.253
   89        1.558   3.697   0.000   5.255
   90        1.558   3.696   0.000   5.253
   91        1.557   3.696   0.000   5.253
   92        1.557   3.696   0.000   5.253
   93        1.558   3.697   0.000   5.255
   94        1.558   3.698   0.000   5.256
   95        1.558   3.699   0.000   5.257
   96        1.560   3.736   0.000   5.296
   97        1.559   3.731   0.000   5.290
   98        1.559   3.730   0.000   5.289
   99        1.559   3.730   0.000   5.289
  100        1.558   3.729   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.730   0.000   5.288
  103        1.558   3.730   0.000   5.288
  104        1.558   3.730   0.000   5.288
  105        1.559   3.731   0.000   5.289
  106        1.559   3.728   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.729   0.000   5.287
  109        1.559   3.730   0.000   5.289
  110        1.558   3.732   0.000   5.290
  111        1.559   3.729   0.000   5.288
  112        1.559   3.704   0.000   5.263
  113        1.563   3.652   0.000   5.214
  114        1.560   3.694   0.000   5.254
  115        1.558   3.701   0.000   5.260
  116        1.558   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.260
  118        1.560   3.700   0.000   5.260
  119        1.558   3.702   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.559   3.700   0.000   5.259
  122        1.558   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.702   0.000   5.261
  125        1.559   3.702   0.000   5.261
  126        1.559   3.703   0.000   5.261
  127        1.560   3.697   0.000   5.256
  128        1.557   3.745   0.000   5.302
  129        1.557   3.744   0.000   5.300
  130        1.557   3.746   0.000   5.303
  131        1.558   3.744   0.000   5.302
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.303
  134        1.557   3.745   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.746   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.745   0.000   5.302
  140        1.557   3.745   0.000   5.301
  141        1.562   3.722   0.000   5.284
  142        1.557   3.752   0.000   5.309
  143        1.557   3.748   0.000   5.306
  144        1.565   3.636   0.000   5.201
  145        1.561   3.695   0.000   5.255
  146        1.561   3.687   0.000   5.247
  147        1.562   3.688   0.000   5.250
  148        1.560   3.686   0.000   5.246
  149        1.560   3.686   0.000   5.247
  150        1.561   3.686   0.000   5.247
  151        1.561   3.685   0.000   5.246
  152        1.560   3.686   0.000   5.246
  153        1.561   3.686   0.000   5.247
  154        1.561   3.686   0.000   5.247
  155        1.560   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.562   3.687   0.000   5.248
  158        1.561   3.681   0.000   5.242
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.283
  162        1.563   3.725   0.000   5.287
  163        1.562   3.722   0.000   5.284
  164        1.562   3.724   0.000   5.286
  165        1.562   3.723   0.000   5.285
  166        1.562   3.724   0.000   5.287
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.562   3.723   0.000   5.285
  171        1.563   3.722   0.000   5.285
  172        1.562   3.724   0.000   5.286
  173        1.563   3.725   0.000   5.287
  174        1.562   3.720   0.000   5.282
  175        1.566   3.721   0.000   5.287
  176        1.560   3.693   0.000   5.254
  177        1.562   3.687   0.000   5.249
  178        1.565   3.640   0.000   5.204
  179        1.560   3.694   0.000   5.254
  180        1.561   3.694   0.000   5.254
  181        1.561   3.692   0.000   5.252
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.560   3.693   0.000   5.254
  185        1.561   3.696   0.000   5.257
  186        1.561   3.693   0.000   5.253
  187        1.561   3.693   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.560   3.691   0.000   5.251
  190        1.561   3.691   0.000   5.252
  191        1.561   3.691   0.000   5.252
  192        1.560   3.733   0.000   5.293
  193        1.560   3.730   0.000   5.291
  194        1.560   3.730   0.000   5.290
  195        1.560   3.730   0.000   5.291
  196        1.560   3.732   0.000   5.292
  197        1.561   3.731   0.000   5.292
  198        1.561   3.734   0.000   5.295
  199        1.561   3.734   0.000   5.295
  200        1.561   3.734   0.000   5.294
  201        1.560   3.734   0.000   5.295
  202        1.560   3.731   0.000   5.292
  203        1.560   3.733   0.000   5.294
  204        1.560   3.732   0.000   5.292
  205        1.562   3.738   0.000   5.299
  206        1.565   3.721   0.000   5.286
  207        1.560   3.732   0.000   5.292
  208        0.443   0.675   5.758   6.876
--------------------------------------------------
tot        239.145 628.275   6.272 873.692



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.006   0.000   0.000   0.006
    2        0.010   0.001   0.000   0.011
    3        0.006  -0.000  -0.000   0.005
    4        0.007   0.000   0.000   0.007
    5        0.005   0.000   0.000   0.005
    6        0.007   0.000   0.000   0.007
    7        0.005   0.000   0.000   0.006
    8        0.006   0.000   0.000   0.006
    9        0.005   0.000   0.000   0.005
   10        0.005   0.000   0.000   0.006
   11        0.007   0.000   0.000   0.007
   12        0.005   0.000   0.000   0.006
   13        0.006   0.000   0.000   0.006
   14        0.006  -0.000  -0.000   0.006
   15        0.011   0.000   0.000   0.011
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.002  -0.003   0.000  -0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001  -0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001  -0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001   0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47       -0.000  -0.008   0.000  -0.009
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001   0.001   0.000   0.002
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001   0.000   0.000   0.002
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001   0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.001   0.000   0.002
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.002   0.000   0.000   0.002
   84        0.010   0.102   0.000   0.111
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.018   0.719   0.000   0.737
   88        0.001  -0.001   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.000
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.000
   96        0.001   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.002  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.003   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.002  -0.001   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.002  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.010   0.104   0.000   0.115
  114        0.004   0.014   0.000   0.018
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.002   0.002   0.000   0.004
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.000   0.000   0.001
  125        0.001  -0.001   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.002   0.001   0.000   0.003
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.002  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.002   0.000   0.000   0.002
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.005   0.035   0.000   0.041
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.127
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.002  -0.000   0.000   0.002
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.003   0.001   0.000   0.004
  176        0.001  -0.000   0.000   0.001
  177        0.003   0.007   0.000   0.010
  178        0.010   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.002   0.005   0.000   0.007
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.001   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.001   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.002  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.002   0.001   0.000   0.003
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.001   0.001   0.000   0.003
  206        0.004   0.015   0.000   0.019
  207        0.001  -0.000   0.000   0.001
  208        0.009   0.068   4.206   4.284
--------------------------------------------------
tot          0.383   1.308   4.207   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    154.1282: real time    154.8612
    FORNL :  cpu time      0.7606: real time      0.7637
    STRESS:  cpu time      2.1193: real time      2.1289
    FORCOR:  cpu time      0.1995: real time      0.2002
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14663.05582-13303.29876-14447.85128   324.20539  -147.21739   899.41009
  Hartree  8635.34444  9755.68429  8698.82507   194.55963  -126.51625   709.40908
  E(xc)   -3261.93367 -3258.65218 -3261.73677    -1.09747    -0.09214     0.25782
  Local   -9815.68330-12276.25764-10060.72321  -516.40839   290.64538 -1606.60080
  n-local  -533.36600  -573.33807  -537.16752    14.20843     1.70253    -2.29098
  augment   651.10239   657.18673   650.87521    -3.30592    -1.42927    -0.41134
  Kinetic 19632.68671 19642.63829 19617.04994    -8.65624    -6.68019    -1.25069
  Fock    -3084.09854 -3082.00257 -3084.66796    -0.74991    -0.24597     0.29604
  -------------------------------------------------------------------------------------
  Total     -41.78342   -40.81951   -28.17615     2.75553    10.16670    -1.18077
  in kB     -22.08842   -21.57886   -14.89506     1.45668     5.37453    -0.62421
  external pressure =      -19.52 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
 -----------------------------------------------------------------------------------------------
   0.390E+01 -.229E+02 0.246E+02   -.421E+01 0.225E+02 -.242E+02   0.228E+00 0.314E+00 -.315E+00
   0.973E+00 -.531E+02 0.184E+02   -.112E+01 0.514E+02 -.181E+02   0.106E+00 0.131E+01 -.194E+00
   -.107E+02 0.175E+02 0.374E+02   0.102E+02 -.176E+02 -.367E+02   0.332E+00 0.617E-01 -.498E+00
   -.197E+01 0.447E+01 0.230E+02   0.153E+01 -.445E+01 -.225E+02   0.324E+00 -.151E-01 -.315E+00
   0.466E+01 -.594E+01 0.285E+02   -.493E+01 0.568E+01 -.280E+02   0.199E+00 0.191E+00 -.375E+00
   0.978E+01 -.157E+02 0.257E+02   -.991E+01 0.151E+02 -.252E+02   0.934E-01 0.433E+00 -.388E+00
   0.779E+01 -.406E+01 0.318E+02   -.814E+01 0.384E+01 -.312E+02   0.255E+00 0.163E+00 -.424E+00
   0.101E+02 0.857E-02 0.231E+02   -.103E+02 -.202E+00 -.227E+02   0.171E+00 0.141E+00 -.308E+00
   0.142E+01 0.271E+01 -.224E+02   -.115E+01 -.243E+01 0.220E+02   -.201E+00 -.213E+00 0.357E+00
   0.215E+00 0.237E+01 -.315E+02   0.551E-01 -.220E+01 0.309E+02   -.197E+00 -.125E+00 0.461E+00
   -.344E+01 0.731E+01 -.131E+02   0.373E+01 -.717E+01 0.128E+02   -.217E+00 -.106E+00 0.251E+00
   -.486E+01 0.113E+02 -.301E+02   0.511E+01 -.109E+02 0.295E+02   -.181E+00 -.269E+00 0.417E+00
   -.953E+01 0.332E+01 -.199E+02   0.986E+01 -.304E+01 0.195E+02   -.241E+00 -.209E+00 0.299E+00
   -.164E+02 0.480E+01 -.604E+02   0.166E+02 -.463E+01 0.595E+02   -.158E+00 -.125E+00 0.613E+00
   -.191E+02 -.225E+02 0.305E+02   0.193E+02 0.221E+02 -.297E+02   -.168E+00 0.301E+00 -.610E+00
   -.274E+01 0.119E+02 -.365E+02   0.303E+01 -.114E+02 0.358E+02   -.212E+00 -.315E+00 0.506E+00
   -.147E+02 -.150E+01 -.652E+01   0.138E+02 0.123E+01 0.582E+01   0.972E+00 0.300E+00 0.724E+00
   -.115E+02 -.461E+01 -.673E+01   0.107E+02 0.398E+01 0.593E+01   0.875E+00 0.683E+00 0.824E+00
   -.271E+02 -.501E+01 -.100E+02   0.224E+02 0.503E+01 0.833E+01   0.506E+01 -.121E-01 0.180E+01
   -.100E+02 -.875E+01 -.461E+01   0.962E+01 0.804E+01 0.394E+01   0.426E+00 0.766E+00 0.688E+00
   -.111E+02 -.666E+01 -.816E+01   0.104E+02 0.608E+01 0.732E+01   0.763E+00 0.635E+00 0.885E+00
   -.118E+02 -.514E+01 -.527E+01   0.111E+02 0.444E+01 0.455E+01   0.735E+00 0.760E+00 0.747E+00
   -.138E+02 -.376E+01 -.572E+01   0.130E+02 0.356E+01 0.480E+01   0.884E+00 0.233E+00 0.958E+00
   0.132E+02 0.702E+01 0.736E+01   -.125E+02 -.652E+01 -.648E+01   -.767E+00 -.547E+00 -.920E+00
   0.121E+02 0.539E+01 0.383E+01   -.115E+02 -.475E+01 -.338E+01   -.636E+00 -.695E+00 -.463E+00
   0.139E+02 0.671E+01 0.999E+01   -.132E+02 -.614E+01 -.940E+01   -.739E+00 -.628E+00 -.618E+00
   0.125E+02 0.926E+01 0.480E+01   -.118E+02 -.853E+01 -.403E+01   -.783E+00 -.791E+00 -.804E+00
   0.957E+01 0.529E+01 0.730E+01   -.874E+01 -.482E+01 -.652E+01   -.872E+00 -.518E+00 -.812E+00
   0.997E+01 0.143E+01 0.116E+01   -.926E+01 -.662E+00 -.640E+00   -.757E+00 -.832E+00 -.538E+00
   0.114E+02 0.869E+01 0.907E+01   -.106E+02 -.805E+01 -.811E+01   -.788E+00 -.697E+00 -.999E+00
   0.116E+02 0.786E+01 0.169E+01   -.107E+02 -.736E+01 -.105E+01   -.932E+00 -.543E+00 -.663E+00
   -.174E+02 -.144E+02 -.151E+02   0.194E+02 0.144E+02 0.149E+02   -.199E+01 0.597E-01 0.250E+00
   -.167E+02 -.180E+02 -.235E+02   0.190E+02 0.182E+02 0.228E+02   -.220E+01 -.120E+00 0.689E+00
   -.233E+02 -.111E+02 -.102E+02   0.255E+02 0.115E+02 0.962E+01   -.213E+01 -.407E+00 0.541E+00
   -.186E+02 -.607E+01 -.227E+02   0.208E+02 0.621E+01 0.222E+02   -.214E+01 -.137E+00 0.478E+00
   -.184E+02 -.117E+02 -.163E+02   0.205E+02 0.118E+02 0.158E+02   -.214E+01 -.139E+00 0.511E+00
   -.179E+02 -.132E+02 -.193E+02   0.200E+02 0.135E+02 0.187E+02   -.213E+01 -.298E+00 0.554E+00
   -.158E+02 -.101E+02 -.138E+02   0.182E+02 0.109E+02 0.135E+02   -.240E+01 -.847E+00 0.331E+00
   -.174E+02 -.109E+02 -.195E+02   0.196E+02 0.113E+02 0.190E+02   -.217E+01 -.307E+00 0.513E+00
   0.260E+02 0.928E+01 0.184E+02   -.285E+02 -.965E+01 -.179E+02   0.245E+01 0.368E+00 -.523E+00
   0.210E+02 0.119E+02 0.186E+02   -.231E+02 -.123E+02 -.178E+02   0.210E+01 0.351E+00 -.801E+00
   0.188E+02 0.155E+02 0.182E+02   -.209E+02 -.158E+02 -.177E+02   0.208E+01 0.236E+00 -.484E+00
   0.222E+02 0.144E+02 0.173E+02   -.242E+02 -.143E+02 -.171E+02   0.196E+01 -.748E-01 -.272E+00
   -.950E+00 0.690E+01 0.188E+02   -.157E+01 -.780E+01 -.179E+02   0.249E+01 0.901E+00 -.865E+00
   0.180E+02 0.119E+02 0.152E+02   -.200E+02 -.123E+02 -.147E+02   0.192E+01 0.383E+00 -.491E+00
   0.175E+02 0.145E+02 0.156E+02   -.197E+02 -.150E+02 -.150E+02   0.214E+01 0.505E+00 -.619E+00
   0.318E+02 0.146E+02 0.141E+02   -.267E+02 -.131E+02 -.140E+02   -.504E+01 -.148E+01 -.109E+00
   -.751E+01 0.707E+01 -.219E+02   0.989E+01 -.731E+01 0.196E+02   -.234E+01 0.240E+00 0.226E+01
   0.570E+01 0.193E+01 -.402E+02   -.271E+01 -.212E+01 0.375E+02   -.296E+01 0.188E+00 0.269E+01
   -.134E+02 0.115E+02 -.177E+02   0.145E+02 -.111E+02 0.164E+02   -.109E+01 -.406E+00 0.132E+01
   -.867E+01 0.114E+02 -.275E+02   0.109E+02 -.111E+02 0.248E+02   -.223E+01 -.200E+00 0.272E+01
   -.827E+01 0.863E+01 -.247E+02   0.106E+02 -.854E+01 0.221E+02   -.228E+01 -.879E-01 0.254E+01
   -.122E+02 0.554E+01 -.299E+02   0.141E+02 -.558E+01 0.270E+02   -.187E+01 0.340E-01 0.288E+01
   -.189E+01 0.119E+02 -.229E+02   0.561E+01 -.114E+02 0.212E+02   -.367E+01 -.520E+00 0.170E+01
   -.683E+01 0.127E+02 -.257E+02   0.930E+01 -.124E+02 0.232E+02   -.243E+01 -.287E+00 0.244E+01
   0.121E+02 -.132E+02 0.247E+02   -.145E+02 0.130E+02 -.223E+02   0.233E+01 0.182E+00 -.239E+01
   0.992E+01 -.122E+02 0.233E+02   -.124E+02 0.117E+02 -.207E+02   0.247E+01 0.428E+00 -.251E+01
   0.915E+01 -.424E+01 0.243E+02   -.116E+02 0.391E+01 -.217E+02   0.242E+01 0.329E+00 -.250E+01
   0.632E+01 -.794E+01 0.272E+02   -.893E+01 0.784E+01 -.246E+02   0.259E+01 0.992E-01 -.255E+01
   0.202E+01 -.159E+02 0.233E+02   -.434E+01 0.157E+02 -.208E+02   0.228E+01 0.286E+00 -.252E+01
   0.506E+01 -.126E+02 0.232E+02   -.733E+01 0.120E+02 -.205E+02   0.224E+01 0.565E+00 -.267E+01
   0.652E+01 -.928E+01 0.206E+02   -.885E+01 0.935E+01 -.179E+02   0.230E+01 -.692E-01 -.269E+01
   0.101E+02 -.815E+01 0.249E+02   -.124E+02 0.924E+01 -.218E+02   0.227E+01 -.107E+01 -.303E+01
   0.229E+01 -.215E+02 0.808E+01   -.560E+01 0.203E+02 -.581E+01   0.327E+01 0.126E+01 -.225E+01
   -.797E-01 -.983E+01 -.133E+02   -.326E+01 0.792E+01 0.153E+02   0.329E+01 0.188E+01 -.193E+01
   0.502E+01 -.143E+02 -.839E+01   -.826E+01 0.123E+02 0.106E+02   0.318E+01 0.194E+01 -.213E+01
   -.368E+00 -.163E+02 -.158E+02   -.293E+01 0.144E+02 0.165E+02   0.324E+01 0.188E+01 -.644E+00
   0.207E+01 -.182E+02 -.101E+02   -.519E+01 0.163E+02 0.121E+02   0.307E+01 0.193E+01 -.196E+01
   0.242E+01 -.170E+02 -.138E+02   -.552E+01 0.152E+02 0.158E+02   0.305E+01 0.179E+01 -.196E+01
   0.140E+01 -.167E+02 -.636E+01   -.450E+01 0.144E+02 0.871E+01   0.305E+01 0.221E+01 -.232E+01
   0.126E+01 -.159E+02 -.132E+02   -.441E+01 0.140E+02 0.151E+02   0.310E+01 0.182E+01 -.181E+01
   0.383E+00 0.159E+02 0.133E+02   0.276E+01 -.140E+02 -.152E+02   -.310E+01 -.186E+01 0.181E+01
   -.366E+01 0.150E+02 0.943E+01   0.563E+01 -.135E+02 -.121E+02   -.194E+01 -.146E+01 0.261E+01
   0.138E+02 0.258E+02 0.227E+02   -.103E+02 -.240E+02 -.247E+02   -.347E+01 -.172E+01 0.189E+01
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 -----------------------------------------------------------------------------------------------
   0.326E+01 -.455E+01 0.270E+01   -.870E-12 0.494E-12 -.107E-13   -.313E+01 0.313E+01 -.212E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59020      2.65459      4.95483         0.000280     -0.000058     -0.001357
      1.57681     -1.25718     11.90301        -0.000798      0.000037      0.003163
      1.79987     10.17034      4.98534        -0.000210      0.000004     -0.000721
     -0.19210      6.56638     11.83571        -0.000971      0.001154      0.000800
     10.92014      2.64720      4.97446        -0.000546      0.000038      0.000604
      8.94142     -1.04230     11.86144        -0.000500     -0.000085     -0.000789
      9.13435     10.15393      5.01463        -0.000358     -0.000474      0.000173
      7.16542      6.53806     11.83009        -0.000205     -0.000443     -0.000436
     -0.05017      1.23108      1.90086         0.000163     -0.000372      0.000881
     -2.03545     -2.45849      8.76490         0.001828      0.000542     -0.001413
     -1.85543      8.70983      1.93013         0.000686     -0.000904     -0.000045
     -3.85501      5.10024      8.76959         0.001024      0.000499     -0.000178
      7.27113      1.21116      1.92625        -0.000997      0.000101      0.000572
      5.29534     -2.44217      8.75460        -0.000091      0.000993      0.000364
      5.38623      8.52457      2.23398         0.000918      0.001092     -0.003243
      3.48874      5.13153      8.74353        -0.000270     -0.000778      0.000622
      1.85820     -5.25492     12.33631         0.003821     -0.000752     -0.003242
      2.03632      5.95376      5.46490        -0.001219     -0.001144     -0.000436
     -0.11697      2.34605     12.29096         0.000615     -0.000166     -0.001250
     11.19320     -1.59205      5.45830         0.001807     -0.000970      0.000337
      9.17673     -5.23114     12.34098         0.000981      0.001411      0.001796
      9.36293      5.93433      5.46859        -0.001431      0.000669      0.000052
      7.38823      2.29330     12.34894        -0.000477      0.001055     -0.000892
     -0.30279      5.45288      1.41172        -0.001029     -0.002155      0.000981
     -2.28692      1.81078      8.27925         0.000575      0.000634      0.000720
     -2.10396     12.95855      1.40397         0.003435     -0.002034     -0.001691
     -4.09269      9.28463      8.29865        -0.000170      0.000645      0.000019
      7.02321      5.43668      1.42989        -0.000865     -0.000608      0.000458
      5.03218      1.79465      8.29240         0.000961      0.000995     -0.000027
      5.23140     12.94157      1.42243         0.000008     -0.001024      0.001373
      3.22792      9.33057      8.28990        -0.001476      0.000871      0.000116
      3.82272      5.39498      1.17877         0.001181     -0.000480     -0.003009
      1.83470      1.76139      8.06022        -0.001794      0.002990     -0.002915
      2.03534     12.91332      1.17216         0.003644     -0.001160     -0.000707
      0.03039      9.29446      8.02163        -0.002668      0.000172      0.000867
     11.15203      5.39482      1.17708         0.001584      0.002729      0.006562
      9.18057      1.74290      8.06625        -0.000990     -0.003477     -0.000287
      9.36310     12.93318      1.18201        -0.003530      0.002020      0.003772
      7.36800      9.24558      8.07899         0.002657      0.002247     -0.002773
     -0.27379     -1.51352      5.70355        -0.000845     -0.002179     -0.000153
     -2.27770     -5.17216     12.56463         0.000284      0.002099      0.000080
     -2.09725      5.99052      5.69404        -0.002483     -0.000142     -0.000089
     -4.07049      2.33400     12.57779        -0.000935     -0.003187     -0.001004
      7.11261     -1.53631      5.71331         0.001303      0.001736      0.001167
      5.04612     -5.17853     12.58941        -0.005872      0.002023      0.000958
      5.23440      5.99555      5.70507         0.004020      0.004133     -0.001468
      3.41216      2.40790     12.56768        -0.001356     -0.002743     -0.002194
      3.77497      2.43094      1.04487         0.004760      0.003892      0.001823
      1.74959     -1.21899      8.02054         0.001149     -0.000770     -0.000648
      1.98225      9.93211      1.08588        -0.003194      0.001946     -0.001001
     -0.01827      6.31754      7.94091        -0.004292      0.000423      0.000018
     11.10146      2.40623      1.07814         0.000770     -0.000687      0.001830
      9.17705     -1.24311      7.96856         0.002203     -0.001311     -0.000380
      9.33255      9.94556      1.11132        -0.001826      0.000273     -0.000059
      7.31780      6.27085      7.95979         0.002143     -0.002184     -0.003476
     -0.23831      1.46787      5.79824         0.002540      0.002160      0.009661
     -2.22393     -2.19243     12.67754        -0.003702     -0.000211      0.000170
     -2.06550      8.96504      5.79031        -0.006590     -0.000822      0.000833
     -4.02025      5.31239     12.68286         0.005919     -0.001474     -0.000775
      7.08902      1.44986      5.81632         0.001117      0.002169      0.001741
      5.09328     -2.19765     12.69455        -0.001155      0.001437      0.000414
      5.29246      8.97570      5.82308         0.000155     -0.000591     -0.000873
      3.30545      5.36681     12.68974        -0.009927      0.000606      0.002715
      3.63463     -0.18066      2.69923         0.005599      0.005651     -0.002756
      1.62783     -3.85547      9.61476         0.002467      0.001744      0.001439
      1.82819      7.31932      2.74323        -0.004705      0.000658     -0.003107
     -0.15343      3.70798      9.58764        -0.003424     -0.000592      0.001444
     10.95844     -0.20168      2.74842        -0.001401     -0.000379      0.000939
      8.97529     -3.85351      9.62943         0.002731     -0.001326      0.000386
      9.15433      7.31164      2.75317        -0.001340     -0.000887      0.001799
      7.16902      3.65633      9.62995        -0.002787      0.002268      0.002591
     -0.09086      4.07566      4.13266        -0.006606      0.008259     -0.002479
     -2.08409      0.40636     10.98817        -0.001892      0.001771     -0.001911
     -1.92268     11.55717      4.11301         0.000526      0.001965      0.000720
     -3.88192      7.92080     11.01753         0.002529     -0.001231      0.002450
      7.23035      4.06190      4.14653         0.003838     -0.002315     -0.001562
      5.23319      0.39340     11.00113         0.000008     -0.000407     -0.000749
      5.48903     11.57641      4.12854         0.001130     -0.000317     -0.000315
      3.44253      7.95529     11.00470        -0.001575      0.001270      0.003965
     -1.79199     -1.97393      5.83018         0.001349     -0.000793      0.000424
     -3.80239     -5.61603     12.70376         0.000250     -0.001326      0.000489
     -3.62069      5.54332      5.84063         0.001710     -0.000023     -0.000875
     -5.59584      1.88653     12.71523        -0.000040     -0.001635      0.000079
      5.61391     -2.05379      5.87634        -0.000999      0.000683     -0.000625
      3.52406     -5.63860     12.72406         0.003540      0.002508      0.001395
      3.70558      5.56302      5.84317        -0.002906     -0.000107     -0.000603
      1.74687      1.93525     12.71597         0.000456     -0.000677     -0.000612
      5.35266      5.83680      1.04886        -0.002178     -0.000137     -0.000451
      3.36548      2.18289      7.92200        -0.003439     -0.000624     -0.000955
      3.56623     13.33831      1.03794         0.001162     -0.003680      0.000066
      1.56289      9.71924      7.88905         0.000815      0.000436      0.001134
     12.67767      5.84055      1.03603        -0.001987      0.000079      0.000082
     10.69770      2.21456      7.91880        -0.002250      0.000844      0.000853
     10.88549     13.36769      1.02143         0.001084      0.001301     -0.000961
      8.89225      9.68805      7.93442        -0.005445     -0.001008     -0.000089
      3.91672      1.37123      2.25794        -0.000489     -0.001864     -0.001626
      1.81405     -2.26014      9.26487         0.002366      0.000599     -0.001817
      2.12041      8.88192      2.30986        -0.001584     -0.001445     -0.000570
      0.10277      5.27341      9.18412        -0.001856      0.001308      0.000778
     11.21144      1.36634      2.32177        -0.000936      0.001458      0.001627
      9.27949     -2.29340      9.20418         0.000993     -0.004218      0.000360
      9.41622      8.88370      2.32562        -0.001955      0.001031     -0.000867
      7.43749      5.21585      9.18859         0.001178      0.000961      0.000043
     -0.34855      2.50889      4.55711        -0.001772      0.000871     -0.001613
     -2.32880     -1.14923     11.43337        -0.000613     -0.000768     -0.000733
     -2.23395     10.00345      4.55042        -0.000526      0.002436     -0.002708
     -4.16075      6.35992     11.45115         0.001183     -0.000791      0.000731
      6.96586      2.49916      4.58052         0.000928      0.000501     -0.000197
      4.95645     -1.15196     11.45288         0.001212      0.001368     -0.000084
      5.18934     10.02269      4.58421        -0.001193     -0.001914      0.002620
      3.16426      6.39162     11.44858         0.001326      0.001165     -0.001225
      5.03468      2.38423      0.08490        -0.003952      0.001973      0.003894
      3.05716     -1.32999      7.12940         0.001204      0.001449     -0.001158
      3.26492      9.86605      0.12371        -0.001678     -0.000656     -0.001481
      1.25065      6.23899      6.99202         0.002658     -0.001453     -0.000752
     12.36278      2.31988      0.11916        -0.001689      0.001101      0.000976
     10.43359     -1.33602      7.00498        -0.001417      0.000858      0.001405
     10.56640      9.85738      0.12447        -0.001367      0.000157      0.000844
      8.57783      6.20052      6.99900        -0.000141      0.001021      0.001312
     -1.50682      1.54683      6.74847         0.000471      0.001455     -0.002654
     -3.48537     -2.10587     13.63440         0.000821      0.000010     -0.005116
     -3.31546      9.01725      6.76552         0.000940      0.001104      0.000352
     -5.28087      5.36494     13.64159        -0.001824     -0.000889      0.003967
      5.82235      1.52336      6.76966        -0.000792      0.000269     -0.000287
      3.82767     -2.11765     13.64926         0.003505      0.000710     -0.001341
      4.02259      9.05065      6.76659        -0.001059     -0.001511      0.001689
      2.03727      5.35106     13.63787         0.006719     -0.001574     -0.004738
      4.86943     -1.07504      2.12039         0.001351     -0.000682      0.001636
      2.87776     -4.66603      8.95540         0.001894     -0.003627     -0.001248
      3.06598      6.45131      2.12871        -0.000832     -0.000386      0.000539
      1.08961      2.83665      9.00588         0.001096      0.000467      0.000131
     12.20253     -1.05958      2.13460         0.004449     -0.001086     -0.002583
     10.19809     -4.74810      9.02875        -0.000567     -0.000819      0.002194
     10.38169      6.44379      2.12667         0.001661     -0.000386     -0.001057
      8.39488      2.76953      9.02511        -0.000541      0.000343      0.003496
     -1.32719      4.94024      4.74934         0.001141     -0.001478     -0.002595
     -3.28867      1.29280     11.62861         0.001519     -0.001099     -0.001401
     -3.09131     12.48406      4.75992         0.004769     -0.001655     -0.002188
     -5.10503      8.81353     11.62258         0.000367     -0.001584      0.001634
      6.00173      4.94698      4.75575        -0.000813      0.001468      0.001605
      3.95062      1.27332     11.60719        -0.000310     -0.000235      0.001824
      4.29846     12.49515      4.74072        -0.000892     -0.000418     -0.000683
      2.21786      8.82733     11.62787         0.001351     -0.003180     -0.002381
      3.69822     -0.15929      4.30015         0.001420      0.000783     -0.003127
      1.73453     -3.93489     11.20963        -0.000089      0.001181     -0.004682
      1.91546      7.28357      4.33900         0.002742     -0.001336      0.000117
     -0.07704      3.66389     11.19970         0.000526     -0.000611      0.001129
     11.03182     -0.25496      4.34614        -0.000073     -0.000657     -0.001516
      9.03890     -3.89188     11.22967         0.000093      0.002019     -0.001922
      9.23517      7.26979      4.34917        -0.001341      0.002768     -0.001374
      7.25046      3.62266     11.23069        -0.000190     -0.001348      0.001231
     -0.16691      4.12475      2.53337        -0.000202     -0.001955      0.000980
     -2.15720      0.47095      9.39646        -0.001180     -0.001547      0.000162
     -2.01819     11.61717      2.51742         0.000661      0.001101     -0.002157
     -3.95690      7.95403      9.41900         0.000509     -0.000801      0.001566
      7.14549      4.10465      2.54668         0.000516     -0.000037     -0.000321
      5.14833      0.45405      9.41287        -0.003824      0.002021      0.001956
      5.38546     11.59915      2.52950         0.001197     -0.001950      0.001566
      3.34873      7.99328      9.40837        -0.002172     -0.001847     -0.000026
      3.65396      3.89003      1.75794         0.000487      0.001253     -0.001262
      1.63502      0.26842      8.67361         0.001298      0.000477     -0.000009
      1.87416     11.40246      1.75812        -0.001955     -0.003847      0.001132
     -0.14009      7.79110      8.62135        -0.001386      0.000429     -0.002669
     10.99523      3.88412      1.75328         0.000146      0.000403      0.001309
      9.06814      0.23021      8.65275         0.000756     -0.001980      0.000236
      9.20211     11.42013      1.76657         0.002599      0.002015      0.001059
      7.21052      7.73535      8.66074        -0.002040      0.000868      0.001149
     -0.11865     -0.00490      5.11920        -0.000263     -0.000586      0.000517
     -2.11478     -3.65978     11.98544        -0.000068     -0.002397     -0.000091
     -1.94055      7.49606      5.10011         0.000915      0.001141     -0.000513
     -3.89725      3.83988     11.99535        -0.000764     -0.001691     -0.001125
      7.20361     -0.02077      5.13057         0.000228     -0.000111     -0.000409
      5.19736     -3.66689     12.01042         0.001994      0.001801      0.000675
      5.39482      7.50773      5.11441         0.000892      0.000080      0.000463
      3.44758      3.88597     11.97668        -0.000911     -0.000377     -0.001355
      1.31107      4.54819      4.73132         0.001816      0.000000      0.003272
     -0.66351      0.88609     11.58150         0.001890     -0.001564     -0.001086
     -0.48277     11.95584      4.67980         0.002035     -0.002278     -0.001453
     -2.47264      8.37048     11.61871         0.000353     -0.000407     -0.002701
      8.63758      4.52902      4.73306         0.000597      0.000800      0.000058
      6.59833      0.90616     11.63322        -0.001387     -0.002152     -0.000850
      6.90520     12.02083      4.71305        -0.001586     -0.001665      0.000994
      4.85408      8.40242     11.59442        -0.002949      0.000632     -0.003656
      2.23290     -0.66636      2.11657        -0.001029     -0.002205     -0.004025
      0.23063     -4.34313      9.02667        -0.001275     -0.000078     -0.002330
      0.42428      6.86441      2.14202         0.001553     -0.000225      0.001207
     -1.55546      3.21596      9.01823         0.001809      0.000672      0.001143
      9.56417     -0.68439      2.13926         0.001731     -0.000229     -0.001542
      7.56678     -4.30319      9.02523        -0.000721     -0.001691      0.000281
      7.74250      6.85223      2.16199        -0.000273     -0.000583     -0.000073
      5.75727      3.19027      9.04799         0.000337     -0.000386     -0.000267
      1.15044      1.78512      6.58423         0.002192      0.001231      0.003596
     -0.82527     -1.87689     13.45316        -0.000549      0.000500      0.001313
     -0.66364      9.30098      6.54628         0.003216      0.001455      0.001599
     -2.62026      5.62768     13.45202        -0.002360     -0.002598     -0.001278
      8.48358      1.75888      6.59399        -0.001516     -0.001470      0.000626
      6.49013     -1.87408     13.45813         0.000118     -0.000395     -0.000614
      6.68684      9.26882      6.59865        -0.001300      0.001325      0.002338
      4.69590      5.65546     13.46431         0.002684      0.001080      0.003351
      2.37427      2.11562      0.28493        -0.000590     -0.000877      0.001961
      0.38890     -1.53114      7.19138         0.001619      0.000627      0.001249
      0.60549      9.60580      0.29090        -0.000606     -0.000116      0.001910
     -1.40899      5.98301      7.17114         0.001963      0.000234      0.000575
      9.70168      2.09720      0.30770        -0.000184      0.001697     -0.000399
      7.78766     -1.54297      7.19077         0.000485     -0.000453     -0.000529
      7.92043      9.63835      0.30765        -0.000842      0.002047      0.001294
      5.91786      5.97540      7.18326        -0.002069      0.000160     -0.000541
      3.85435     -1.57923      5.47681         0.002034     -0.001101      0.001014
 -----------------------------------------------------------------------------------
    total drift:                                0.039345     -0.044015     -0.160939


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2089.51744054 eV

  energy  without entropy=    -2089.51744054  energy(sigma->0) =    -2089.51744054

 d Force = 0.2084006E-03[-0.243E-04, 0.441E-03]  d Energy = 0.2105435E-03-0.214E-05
 d Force = 0.2028932E+00[ 0.202E+00, 0.204E+00]  d Ewald  = 0.2028943E+00-0.103E-05


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


    POTLOK:  cpu time      2.9216: real time      2.9319


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.110E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2271
 eigenvalue spectrum of G is  0.2271


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


    WAVPRE:  cpu time      0.0203: real time      0.0722
    FEWALD:  cpu time      0.0130: real time      0.0131
    ORTHCH:  cpu time      0.6781: real time      0.6829
    POTLOK:  cpu time      2.9226: real time      2.9348
    EDDIAG:  cpu time     83.2164: real time     83.6352
    CHARGE:  cpu time      0.2400: real time      0.2410
 writing wavefunctions
     LOOP+:  cpu time   1887.7824: real time   1911.6935


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




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


    POTLOK:  cpu time      0.2283: real time      0.2296
    SETDIJ:  cpu time      2.6964: real time      2.7073
    TRIAL :  cpu time     85.5383: real time     85.9964
    CORREC:  cpu time     86.9339: real time     87.3815
    CHARGE:  cpu time      0.2397: real time      0.2407
    --------------------------------------------
      LOOP:  cpu time    175.6507: real time    176.5707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1386686E-02  (-0.1114159E-02)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936424 magnetization       3.7831076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.46654058
  -Hartree energ DENC   =    -27089.88623150
  -exchange      EXHF   =      4802.64021039
  -V(xc)+E(xc)   XCENC  =      1968.57858481
  PAW double counting   =    318766.99529417  -317889.40874781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.74634186
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51605329 eV

  energy without entropy =    -2089.51605329  energy(sigma->0) =    -2089.51605329
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2275
    SETDIJ:  cpu time      2.6948: real time      2.7056
    TRIAL :  cpu time     85.4285: real time     85.9001
    CORREC:  cpu time    130.6963: real time    134.9936
    CHARGE:  cpu time      3.3768: real time      3.3891
    --------------------------------------------
      LOOP:  cpu time    222.4345: real time    227.2294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1113921E-02  (-0.1987951E-03)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8935482 magnetization       3.7831360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.46654058
  -Hartree energ DENC   =    -27089.95013135
  -exchange      EXHF   =      4802.64253048
  -V(xc)+E(xc)   XCENC  =      1968.57988105
  PAW double counting   =    318770.18369602  -317892.59748958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.68683235
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51716721 eV

  energy without entropy =    -2089.51716721  energy(sigma->0) =    -2089.51716721
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2243: real time      0.2253
    SETDIJ:  cpu time      2.6976: real time      2.7068
    TRIAL :  cpu time     85.4046: real time     85.8255
    CORREC:  cpu time     86.6333: real time     87.0811
    CHARGE:  cpu time      0.2403: real time      0.2413
    --------------------------------------------
      LOOP:  cpu time    175.2396: real time    176.1217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987953E-03  (-0.3767070E-04)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8935777 magnetization       3.7831318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.46654058
  -Hartree energ DENC   =    -27089.93938633
  -exchange      EXHF   =      4802.64123415
  -V(xc)+E(xc)   XCENC  =      1968.57910649
  PAW double counting   =    318769.46523134  -317891.87849603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69623415
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51736601 eV

  energy without entropy =    -2089.51736601  energy(sigma->0) =    -2089.51736601
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2261: real time      0.2272
    SETDIJ:  cpu time      2.6977: real time      2.7064
    TRIAL :  cpu time     85.3796: real time     85.8018
    CORREC:  cpu time     86.5829: real time     87.0415
    CHARGE:  cpu time      0.2385: real time      0.2395
    --------------------------------------------
      LOOP:  cpu time    175.1349: real time    176.0287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3767237E-04  (-0.7888077E-05)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936121 magnetization       3.7831243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.46654058
  -Hartree energ DENC   =    -27089.93399631
  -exchange      EXHF   =      4802.64127566
  -V(xc)+E(xc)   XCENC  =      1968.57901468
  PAW double counting   =    318768.80471915  -317891.21782967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70176571
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51740368 eV

  energy without entropy =    -2089.51740368  energy(sigma->0) =    -2089.51740368
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2264: real time      0.2275
    SETDIJ:  cpu time      2.6981: real time      2.7066
    TRIAL :  cpu time     85.4813: real time     85.8928
    CORREC:  cpu time     86.5126: real time     86.9272
    CHARGE:  cpu time      0.2382: real time      0.2392
    --------------------------------------------
      LOOP:  cpu time    175.1684: real time    176.0170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7888329E-05  (-0.2386097E-05)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936217 magnetization       3.7831225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.46654058
  -Hartree energ DENC   =    -27089.93867105
  -exchange      EXHF   =      4802.64195881
  -V(xc)+E(xc)   XCENC  =      1968.57928652
  PAW double counting   =    318769.77328891  -317892.18629893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69815435
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51741157 eV

  energy without entropy =    -2089.51741157  energy(sigma->0) =    -2089.51741157
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2248: real time      0.2258
    SETDIJ:  cpu time      2.6996: real time      2.7081
    TRIAL :  cpu time     85.3421: real time     85.7554
    CORREC:  cpu time     92.3816: real time     93.0827
    CHARGE:  cpu time      0.2410: real time      0.2420
    --------------------------------------------
      LOOP:  cpu time    180.8903: real time    182.0270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2384130E-05  (-0.7954720E-06)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936199 magnetization       3.7831244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.46654058
  -Hartree energ DENC   =    -27089.93991421
  -exchange      EXHF   =      4802.64214878
  -V(xc)+E(xc)   XCENC  =      1968.57934827
  PAW double counting   =    318770.90669821  -317893.31966714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69720638
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51741395 eV

  energy without entropy =    -2089.51741395  energy(sigma->0) =    -2089.51741395
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2266: real time      0.2276
    SETDIJ:  cpu time      2.7013: real time      2.7091
    TRIAL :  cpu time     85.4553: real time     85.8361
    CORREC:  cpu time     86.8776: real time     87.2911
    EDDIAG:  cpu time     83.3262: real time     83.7371
    CHARGE:  cpu time      0.2756: real time      0.2767
    --------------------------------------------
      LOOP:  cpu time    258.8636: real time    260.0894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7941926E-06  (-0.3429532E-06)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936177 magnetization       3.7831251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.46654058
  -Hartree energ DENC   =    -27089.93852491
  -exchange      EXHF   =      4802.64200344
  -V(xc)+E(xc)   XCENC  =      1968.57928124
  PAW double counting   =    318771.54004744  -317893.95301660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69842311
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51741474 eV

  energy without entropy =    -2089.51741474  energy(sigma->0) =    -2089.51741474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9602


 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  -5.1330       2  -5.3183       3  -5.0783       4  -5.2064       5  -5.1134
       6  -5.2097       7  -5.1082       8  -5.1605       9  -5.1299      10  -5.1293
      11  -5.2025      12  -5.1157      13  -5.1772      14  -5.0881      15  -5.4205
      16  -5.1886      17 -70.7196      18 -70.7490      19 -71.8377      20 -70.6895
      21 -70.7239      22 -70.7256      23 -70.9172      24 -70.7910      25 -70.7920
      26 -70.7180      27 -70.6991      28 -70.8411      29 -70.7775      30 -70.8105
      31 -70.7561      32 -82.0916      33 -82.0206      34 -82.0454      35 -82.0037
      36 -82.0347      37 -81.9721      38 -82.0766      39 -81.9649      40 -81.9417
      41 -81.9905      42 -81.9577      43 -82.1286      44 -81.8702      45 -82.0017
      46 -82.0386      47 -83.3110      48 -81.9431      49 -81.9190      50 -82.2569
      51 -81.9999      52 -81.9772      53 -81.9158      54 -82.3101      55 -81.9782
      56 -81.9530      57 -82.0759      58 -81.9630      59 -81.9970      60 -81.9599
      61 -82.0723      62 -82.0139      63 -82.2708      64 -81.6043      65 -81.6389
      66 -81.7278      67 -81.8487      68 -81.6378      69 -81.6260      70 -81.7422
      71 -81.6587      72 -81.6167      73 -81.8923      74 -81.6037      75 -81.6504
      76 -81.6508      77 -81.9993      78 -81.6200      79 -81.6697      80 -63.3508
      81 -63.4073      82 -63.3909      83 -63.5591      84 -63.3800      85 -63.4514
      86 -63.4394      87 -67.4811      88 -63.5582      89 -63.4330      90 -63.4572
      91 -63.4131      92 -63.4539      93 -63.4070      94 -63.4378      95 -63.3946
      96 -64.2187      97 -64.2482      98 -64.3991      99 -64.3432     100 -64.2265
     101 -64.2117     102 -64.4261     103 -64.2468     104 -64.2063     105 -64.3874
     106 -64.2388     107 -64.2518     108 -64.2314     109 -64.4368     110 -64.2969
     111 -64.3918     112 -63.3325     113 -63.3429     114 -63.9484     115 -63.3353
     116 -63.3198     117 -63.2908     118 -63.5485     119 -63.3211     120 -63.3207
     121 -63.3941     122 -63.3056     123 -63.3186     124 -63.3190     125 -63.4321
     126 -63.3409     127 -63.5306     128 -64.1673     129 -64.1532     130 -64.2570
     131 -64.2473     132 -64.1565     133 -64.1106     134 -64.1891     135 -64.1215
     136 -64.1037     137 -64.2959     138 -64.1207     139 -64.1403     140 -64.1598
     141 -65.0813     142 -64.0837     143 -64.1487     144 -63.1942     145 -63.1549
     146 -63.1511     147 -63.6336     148 -63.0814     149 -63.0818     150 -63.1347
     151 -63.1537     152 -63.0967     153 -63.2226     154 -63.1126     155 -63.0970
     156 -63.1351     157 -63.2868     158 -63.1130     159 -63.1269     160 -64.1815
     161 -64.1463     162 -64.2516     163 -64.1380     164 -64.1399     165 -64.1107
     166 -64.3097     167 -64.1187     168 -64.1014     169 -64.1681     170 -64.1054
     171 -64.1930     172 -64.0992     173 -64.1714     174 -64.2338     175 -64.8947
     176 -63.0847     177 -63.6594     178 -63.1877     179 -63.1337     180 -63.0892
     181 -63.3561     182 -63.0739     183 -63.1069     184 -63.1063     185 -63.0945
     186 -63.1805     187 -63.2221     188 -63.1163     189 -63.0914     190 -63.2175
     191 -63.1229     192 -64.2169     193 -64.3420     194 -64.1984     195 -64.2572
     196 -64.1927     197 -64.2749     198 -64.2326     199 -64.3919     200 -64.2054
     201 -64.1996     202 -64.3798     203 -64.2053     204 -64.2132     205 -64.1521
     206 -65.0314     207 -64.2469     208 -41.8938



 E-fermi :  -1.4300     XC(G=0):  -6.3746     alpha+bet : -9.1582

 Fermi energy:         5.8629420232

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1089      1.00000
      2     -23.9291      1.00000
      3     -23.7566      1.00000
      4     -23.6675      1.00000
      5     -23.6513      1.00000
      6     -23.6264      1.00000
      7     -23.6002      1.00000
      8     -23.5170      1.00000
      9     -23.5031      1.00000
     10     -23.4986      1.00000
     11     -23.4558      1.00000
     12     -23.3336      1.00000
     13     -23.3017      1.00000
     14     -23.2759      1.00000
     15     -23.2424      1.00000
     16     -23.2049      1.00000
     17     -23.1923      1.00000
     18     -23.1352      1.00000
     19     -23.0847      1.00000
     20     -23.0504      1.00000
     21     -23.0393      1.00000
     22     -22.9930      1.00000
     23     -22.9849      1.00000
     24     -22.9800      1.00000
     25     -22.9533      1.00000
     26     -22.9231      1.00000
     27     -22.9064      1.00000
     28     -22.9002      1.00000
     29     -22.8830      1.00000
     30     -22.8242      1.00000
     31     -22.6139      1.00000
     32     -22.5741      1.00000
     33     -22.5375      1.00000
     34     -22.5169      1.00000
     35     -22.4914      1.00000
     36     -22.4185      1.00000
     37     -22.3573      1.00000
     38     -22.3431      1.00000
     39     -22.3214      1.00000
     40     -22.3093      1.00000
     41     -22.3035      1.00000
     42     -22.2690      1.00000
     43     -22.2604      1.00000
     44     -22.2509      1.00000
     45     -22.2183      1.00000
     46     -22.1793      1.00000
     47     -22.0587      1.00000
     48     -21.9116      1.00000
     49     -21.8753      1.00000
     50     -21.8734      1.00000
     51     -21.8412      1.00000
     52     -21.8343      1.00000
     53     -21.8274      1.00000
     54     -21.8157      1.00000
     55     -21.8095      1.00000
     56     -21.7992      1.00000
     57     -21.7864      1.00000
     58     -21.7832      1.00000
     59     -21.7776      1.00000
     60     -21.7688      1.00000
     61     -21.7655      1.00000
     62     -21.7595      1.00000
     63     -21.7572      1.00000
     64     -21.7468      1.00000
     65     -21.7440      1.00000
     66     -21.7432      1.00000
     67     -21.6647      1.00000
     68     -21.5466      1.00000
     69     -21.5337      1.00000
     70     -21.5013      1.00000
     71     -21.4533      1.00000
     72     -21.4498      1.00000
     73     -21.4215      1.00000
     74     -21.4019      1.00000
     75     -21.3853      1.00000
     76     -21.3640      1.00000
     77     -21.3482      1.00000
     78     -21.3351      1.00000
     79     -21.3324      1.00000
     80     -21.3273      1.00000
     81     -21.3108      1.00000
     82     -21.3020      1.00000
     83     -21.2220      1.00000
     84     -21.1954      1.00000
     85     -21.1715      1.00000
     86     -21.1642      1.00000
     87     -21.1376      1.00000
     88     -21.1222      1.00000
     89     -21.0958      1.00000
     90     -21.0767      1.00000
     91     -21.0568      1.00000
     92     -21.0458      1.00000
     93     -21.0377      1.00000
     94     -21.0266      1.00000
     95     -21.0222      1.00000
     96     -21.0061      1.00000
     97     -20.9963      1.00000
     98     -20.9788      1.00000
     99     -20.9753      1.00000
    100     -20.9687      1.00000
    101     -20.9604      1.00000
    102     -20.9432      1.00000
    103     -20.9396      1.00000
    104     -20.9274      1.00000
    105     -20.9246      1.00000
    106     -20.9162      1.00000
    107     -20.9129      1.00000
    108     -20.9058      1.00000
    109     -20.8987      1.00000
    110     -20.8881      1.00000
    111     -20.8676      1.00000
    112     -20.8589      1.00000
    113     -20.8550      1.00000
    114     -20.8456      1.00000
    115     -20.7823      1.00000
    116     -20.7496      1.00000
    117     -20.7372      1.00000
    118     -20.7336      1.00000
    119     -20.7227      1.00000
    120     -20.7060      1.00000
    121     -20.6995      1.00000
    122     -20.6155      1.00000
    123     -20.6051      1.00000
    124     -20.5638      1.00000
    125     -20.5591      1.00000
    126     -20.5477      1.00000
    127     -20.5256      1.00000
    128     -20.5231      1.00000
    129     -13.7081      1.00000
    130     -13.6937      1.00000
    131     -13.6277      1.00000
    132     -13.6210      1.00000
    133     -13.5737      1.00000
    134     -13.5582      1.00000
    135     -13.4934      1.00000
    136     -13.4884      1.00000
    137     -13.4884      1.00000
    138     -13.4695      1.00000
    139     -13.4646      1.00000
    140     -13.4636      1.00000
    141     -13.4556      1.00000
    142     -13.4520      1.00000
    143     -13.4506      1.00000
    144     -13.4417      1.00000
    145     -13.4264      1.00000
    146     -13.4217      1.00000
    147     -13.4213      1.00000
    148     -13.4178      1.00000
    149     -13.4139      1.00000
    150     -13.4125      1.00000
    151     -13.4071      1.00000
    152     -13.4070      1.00000
    153     -13.3988      1.00000
    154     -13.3957      1.00000
    155     -13.3937      1.00000
    156     -13.3935      1.00000
    157     -13.3885      1.00000
    158     -13.3861      1.00000
    159     -13.3817      1.00000
    160     -13.3799      1.00000
    161     -13.3768      1.00000
    162     -13.3735      1.00000
    163     -13.3691      1.00000
    164     -13.3653      1.00000
    165     -13.3638      1.00000
    166     -13.3592      1.00000
    167     -13.3526      1.00000
    168     -13.3399      1.00000
    169     -13.3375      1.00000
    170     -13.3367      1.00000
    171     -13.3337      1.00000
    172     -13.3274      1.00000
    173     -13.3169      1.00000
    174     -13.3121      1.00000
    175     -13.3023      1.00000
    176     -13.2887      1.00000
    177     -11.8018      1.00000
    178     -11.4713      1.00000
    179     -11.4085      1.00000
    180     -11.3077      1.00000
    181     -11.1170      1.00000
    182     -10.9092      1.00000
    183     -10.8866      1.00000
    184     -10.8740      1.00000
    185     -10.8268      1.00000
    186     -10.7789      1.00000
    187     -10.7377      1.00000
    188     -10.6703      1.00000
    189     -10.6399      1.00000
    190     -10.6248      1.00000
    191     -10.5801      1.00000
    192     -10.4884      1.00000
    193     -10.2512      1.00000
    194     -10.1824      1.00000
    195     -10.1605      1.00000
    196     -10.0988      1.00000
    197     -10.0494      1.00000
    198     -10.0430      1.00000
    199      -9.9618      1.00000
    200      -9.9076      1.00000
    201      -9.8699      1.00000
    202      -9.8422      1.00000
    203      -9.8256      1.00000
    204      -9.7327      1.00000
    205      -9.4408      1.00000
    206      -9.2821      1.00000
    207      -9.1090      1.00000
    208      -9.0738      1.00000
    209      -9.0473      1.00000
    210      -8.9900      1.00000
    211      -8.9716      1.00000
    212      -8.9312      1.00000
    213      -8.8665      1.00000
    214      -8.8402      1.00000
    215      -8.8200      1.00000
    216      -8.7737      1.00000
    217      -8.7385      1.00000
    218      -8.6360      1.00000
    219      -8.5807      1.00000
    220      -8.5489      1.00000
    221      -8.5086      1.00000
    222      -8.4963      1.00000
    223      -8.4250      1.00000
    224      -8.3475      1.00000
    225      -8.3050      1.00000
    226      -8.2771      1.00000
    227      -8.2603      1.00000
    228      -8.1934      1.00000
    229      -8.1256      1.00000
    230      -8.0955      1.00000
    231      -8.0324      1.00000
    232      -7.9995      1.00000
    233      -7.9821      1.00000
    234      -7.9367      1.00000
    235      -7.9329      1.00000
    236      -7.9205      1.00000
    237      -7.9116      1.00000
    238      -7.8781      1.00000
    239      -7.8639      1.00000
    240      -7.8543      1.00000
    241      -7.8269      1.00000
    242      -7.8112      1.00000
    243      -7.8037      1.00000
    244      -7.7603      1.00000
    245      -7.7422      1.00000
    246      -7.7281      1.00000
    247      -7.6938      1.00000
    248      -7.6715      1.00000
    249      -7.6646      1.00000
    250      -7.6089      1.00000
    251      -7.5740      1.00000
    252      -7.5501      1.00000
    253      -7.5250      1.00000
    254      -7.5009      1.00000
    255      -7.4812      1.00000
    256      -7.4378      1.00000
    257      -7.4234      1.00000
    258      -7.4142      1.00000
    259      -7.3855      1.00000
    260      -7.3407      1.00000
    261      -7.3090      1.00000
    262      -7.2906      1.00000
    263      -7.0160      1.00000
    264      -6.9881      1.00000
    265      -6.9200      1.00000
    266      -6.8948      1.00000
    267      -6.8145      1.00000
    268      -6.8061      1.00000
    269      -6.7673      1.00000
    270      -6.7595      1.00000
    271      -6.7466      1.00000
    272      -6.7250      1.00000
    273      -6.7129      1.00000
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 Fermi energy:        -1.4300127998

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1980      1.00000
      2     -23.7479      1.00000
      3     -23.6596      1.00000
      4     -23.6431      1.00000
      5     -23.6218      1.00000
      6     -23.5927      1.00000
      7     -23.5267      1.00000
      8     -23.5062      1.00000
      9     -23.4931      1.00000
     10     -23.4469      1.00000
     11     -23.3226      1.00000
     12     -23.2938      1.00000
     13     -23.2641      1.00000
     14     -23.2350      1.00000
     15     -23.1942      1.00000
     16     -23.1861      1.00000
     17     -23.1225      1.00000
     18     -23.0985      1.00000
     19     -23.0591      1.00000
     20     -23.0260      1.00000
     21     -22.9852      1.00000
     22     -22.9727      1.00000
     23     -22.9702      1.00000
     24     -22.9474      1.00000
     25     -22.9156      1.00000
     26     -22.8966      1.00000
     27     -22.8884      1.00000
     28     -22.8714      1.00000
     29     -22.7933      1.00000
     30     -22.6041      1.00000
     31     -22.5580      1.00000
     32     -22.5322      1.00000
     33     -22.5080      1.00000
     34     -22.4906      1.00000
     35     -22.4421      1.00000
     36     -22.3844      1.00000
     37     -22.3287      1.00000
     38     -22.3112      1.00000
     39     -22.3002      1.00000
     40     -22.2951      1.00000
     41     -22.2619      1.00000
     42     -22.2530      1.00000
     43     -22.2389      1.00000
     44     -22.2078      1.00000
     45     -22.2049      1.00000
     46     -22.1654      1.00000
     47     -22.0420      1.00000
     48     -21.9025      1.00000
     49     -21.8682      1.00000
     50     -21.8644      1.00000
     51     -21.8316      1.00000
     52     -21.8262      1.00000
     53     -21.8210      1.00000
     54     -21.8095      1.00000
     55     -21.8043      1.00000
     56     -21.7931      1.00000
     57     -21.7778      1.00000
     58     -21.7729      1.00000
     59     -21.7646      1.00000
     60     -21.7575      1.00000
     61     -21.7544      1.00000
     62     -21.7512      1.00000
     63     -21.7416      1.00000
     64     -21.7377      1.00000
     65     -21.7372      1.00000
     66     -21.7162      1.00000
     67     -21.6379      1.00000
     68     -21.5265      1.00000
     69     -21.5218      1.00000
     70     -21.4933      1.00000
     71     -21.4451      1.00000
     72     -21.4285      1.00000
     73     -21.4108      1.00000
     74     -21.3889      1.00000
     75     -21.3742      1.00000
     76     -21.3551      1.00000
     77     -21.3422      1.00000
     78     -21.3248      1.00000
     79     -21.3212      1.00000
     80     -21.3178      1.00000
     81     -21.3001      1.00000
     82     -21.2862      1.00000
     83     -21.1943      1.00000
     84     -21.1595      1.00000
     85     -21.1484      1.00000
     86     -21.1250      1.00000
     87     -21.1180      1.00000
     88     -21.0767      1.00000
     89     -21.0616      1.00000
     90     -21.0450      1.00000
     91     -21.0234      1.00000
     92     -21.0162      1.00000
     93     -21.0069      1.00000
     94     -20.9969      1.00000
     95     -20.9902      1.00000
     96     -20.9819      1.00000
     97     -20.9692      1.00000
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    692      10.9509      0.00000
    693      10.9657      0.00000
    694      10.9795      0.00000
    695      11.0046      0.00000
    696      11.0248      0.00000
    697      11.0417      0.00000
    698      11.0527      0.00000
    699      11.1061      0.00000
    700      11.1364      0.00000
    701      11.1467      0.00000
    702      11.1759      0.00000
    703      11.1879      0.00000
    704      11.2102      0.00000
    705      11.2294      0.00000
    706      11.2503      0.00000
    707      11.2510      0.00000
    708      11.2873      0.00000
    709      11.3026      0.00000
    710      11.3548      0.00000
    711      11.3607      0.00000
    712      11.4041      0.00000
    713      11.4245      0.00000
    714      11.4278      0.00000
    715      11.4490      0.00000
    716      11.4670      0.00000
    717      11.4822      0.00000
    718      11.4940      0.00000
    719      11.5014      0.00000
    720      11.5385      0.00000
    721      11.5446      0.00000
    722      11.5517      0.00000
    723      11.5844      0.00000
    724      11.6129      0.00000
    725      11.6249      0.00000
    726      11.6465      0.00000
    727      11.6491      0.00000
    728      11.6922      0.00000
    729      11.7061      0.00000
    730      11.7250      0.00000
    731      11.7690      0.00000
    732      11.7762      0.00000
    733      11.7890      0.00000
    734      11.7964      0.00000
    735      11.8329      0.00000
    736      11.8522      0.00000
    737      11.8536      0.00000
    738      11.8682      0.00000
    739      11.8958      0.00000
    740      11.9028      0.00000
    741      11.9157      0.00000
    742      11.9266      0.00000
    743      11.9313      0.00000
    744      11.9568      0.00000
    745      11.9676      0.00000
    746      11.9916      0.00000
    747      12.0084      0.00000
    748      12.0153      0.00000
    749      12.0318      0.00000
    750      12.0404      0.00000
    751      12.0588      0.00000
    752      12.0637      0.00000
    753      12.0732      0.00000
    754      12.0770      0.00000
    755      12.1145      0.00000
    756      12.1176      0.00000
    757      12.1393      0.00000
    758      12.1526      0.00000
    759      12.1602      0.00000
    760      12.1728      0.00000
    761      12.1842      0.00000
    762      12.2104      0.00000
    763      12.2250      0.00000
    764      12.2502      0.00000
    765      12.2557      0.00000
    766      12.2711      0.00000
    767      12.2823      0.00000
    768      12.3304      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
-14.200  -0.000  -0.015 -13.239  -0.000  -0.014   0.001  -0.002
 -0.000 -14.224  -0.004  -0.000 -13.261  -0.003  -0.001   0.002
 -0.015  -0.004 -14.231  -0.014  -0.003 -13.267   0.001  -0.001
-13.239  -0.000  -0.014 -12.342  -0.000  -0.012   0.001  -0.002
 -0.000 -13.261  -0.003  -0.000 -12.361  -0.003  -0.001   0.002
 -0.014  -0.003 -13.267  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.005   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.199  -0.000  -0.015 -13.238  -0.000  -0.014   0.001  -0.002
 -0.000 -14.223  -0.004  -0.000 -13.260  -0.004  -0.001   0.002
 -0.015  -0.004 -14.230  -0.014  -0.004 -13.267   0.001  -0.001
-13.238  -0.000  -0.014 -12.341  -0.000  -0.012   0.001  -0.002
 -0.000 -13.260  -0.004  -0.000 -12.361  -0.003  -0.001   0.002
 -0.014  -0.004 -13.267  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.008
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.821   0.079  -0.152  -0.828  -0.082   0.138   0.046  -0.001   0.010   0.006   0.010  -0.004  -0.022
  0.079   2.586  -0.020  -0.082  -0.613   0.016  -0.050   0.001  -0.005   0.030  -0.015  -0.001  -0.013
 -0.152  -0.020   2.470   0.138   0.016  -0.502   0.034  -0.000  -0.011  -0.004  -0.012  -0.025   0.008
 -0.828  -0.082   0.138   0.843   0.086  -0.123  -0.051  -0.003  -0.008  -0.007  -0.010   0.004   0.018
 -0.082  -0.613   0.016   0.086   0.652  -0.011   0.056   0.003   0.004  -0.026   0.012   0.002   0.011
  0.138   0.016  -0.502  -0.123  -0.011   0.547  -0.037  -0.002   0.011   0.004   0.009   0.020  -0.006
  0.046  -0.050   0.034  -0.051   0.056  -0.037   0.268   0.013  -0.009   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.000  -0.003   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.011  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.006   0.030  -0.004  -0.007  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.010  -0.015  -0.012  -0.010   0.012   0.009  -0.002  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.002   0.020   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.022  -0.013   0.008   0.018   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003  -0.000  -0.007  -0.003  -0.000   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.001
 -0.003  -0.001   0.000   0.003   0.001   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.002   0.000  -0.001  -0.002  -0.000   0.035   0.001   0.001   0.000   0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000   0.001   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        0.038   6.032   0.031   6.102
    2        0.049   6.049   0.039   6.136
    3        0.040   6.038   0.033   6.112
    4        0.041   6.035   0.032   6.107
    5        0.038   6.034   0.031   6.103
    6        0.040   6.033   0.031   6.104
    7        0.040   6.037   0.033   6.109
    8        0.038   6.032   0.031   6.100
    9        0.038   6.033   0.031   6.101
   10        0.039   6.034   0.032   6.104
   11        0.040   6.033   0.031   6.104
   12        0.039   6.035   0.032   6.106
   13        0.037   6.030   0.030   6.098
   14        0.040   6.037   0.033   6.110
   15        0.045   6.038   0.033   6.116
   16        0.040   6.034   0.032   6.106
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.435   0.466   0.000   0.901
   20        0.425   0.469   0.000   0.894
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.893
   23        0.423   0.465   0.000   0.888
   24        0.424   0.467   0.000   0.891
   25        0.424   0.467   0.000   0.891
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.896
   28        0.425   0.467   0.000   0.892
   29        0.424   0.468   0.000   0.893
   30        0.424   0.466   0.000   0.889
   31        0.424   0.467   0.000   0.890
   32        0.665   1.026   0.000   1.692
   33        0.664   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.689
   35        0.664   1.022   0.000   1.686
   36        0.664   1.023   0.000   1.687
   37        0.664   1.024   0.000   1.689
   38        0.664   1.025   0.000   1.690
   39        0.665   1.027   0.000   1.692
   40        0.665   1.028   0.000   1.693
   41        0.664   1.025   0.000   1.690
   42        0.665   1.026   0.000   1.691
   43        0.663   1.023   0.000   1.686
   44        0.668   1.032   0.000   1.700
   45        0.665   1.026   0.000   1.691
   46        0.664   1.024   0.000   1.688
   47        0.672   1.024   0.000   1.696
   48        0.668   1.033   0.000   1.702
   49        0.670   1.031   0.000   1.700
   50        0.665   1.022   0.000   1.688
   51        0.666   1.026   0.000   1.692
   52        0.666   1.025   0.000   1.691
   53        0.667   1.030   0.000   1.698
   54        0.666   1.024   0.000   1.689
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.666   1.024   0.000   1.690
   58        0.666   1.026   0.000   1.692
   59        0.666   1.027   0.000   1.693
   60        0.666   1.026   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.667   1.028   0.000   1.695
   63        0.667   1.027   0.000   1.694
   64        0.670   1.030   0.000   1.700
   65        0.669   1.030   0.000   1.699
   66        0.668   1.027   0.000   1.695
   67        0.668   1.027   0.000   1.694
   68        0.667   1.025   0.000   1.693
   69        0.667   1.024   0.000   1.691
   70        0.667   1.023   0.000   1.690
   71        0.667   1.025   0.000   1.692
   72        0.667   1.026   0.000   1.693
   73        0.667   1.024   0.000   1.691
   74        0.670   1.030   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.668   1.022   0.000   1.690
   78        0.669   1.028   0.000   1.697
   79        0.668   1.028   0.000   1.696
   80        1.558   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.698   0.000   5.256
   83        1.558   3.693   0.000   5.251
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.557   3.696   0.000   5.254
   87        1.596   3.354   0.000   4.949
   88        1.558   3.695   0.000   5.253
   89        1.558   3.697   0.000   5.255
   90        1.558   3.696   0.000   5.253
   91        1.557   3.696   0.000   5.253
   92        1.557   3.696   0.000   5.253
   93        1.558   3.697   0.000   5.255
   94        1.558   3.698   0.000   5.256
   95        1.558   3.699   0.000   5.257
   96        1.560   3.736   0.000   5.296
   97        1.559   3.731   0.000   5.290
   98        1.559   3.730   0.000   5.289
   99        1.559   3.730   0.000   5.289
  100        1.558   3.729   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.730   0.000   5.288
  103        1.558   3.730   0.000   5.288
  104        1.558   3.730   0.000   5.288
  105        1.559   3.731   0.000   5.289
  106        1.559   3.728   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.729   0.000   5.287
  109        1.559   3.730   0.000   5.289
  110        1.558   3.732   0.000   5.290
  111        1.559   3.729   0.000   5.288
  112        1.559   3.704   0.000   5.263
  113        1.563   3.652   0.000   5.214
  114        1.560   3.694   0.000   5.254
  115        1.558   3.701   0.000   5.260
  116        1.558   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.260
  118        1.560   3.700   0.000   5.260
  119        1.558   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.261
  121        1.559   3.701   0.000   5.259
  122        1.558   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.702   0.000   5.261
  125        1.559   3.702   0.000   5.261
  126        1.559   3.703   0.000   5.261
  127        1.560   3.697   0.000   5.257
  128        1.557   3.745   0.000   5.302
  129        1.557   3.744   0.000   5.301
  130        1.557   3.746   0.000   5.303
  131        1.558   3.744   0.000   5.302
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.745   0.000   5.302
  135        1.557   3.746   0.000   5.302
  136        1.557   3.746   0.000   5.303
  137        1.557   3.746   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.745   0.000   5.302
  140        1.557   3.744   0.000   5.301
  141        1.562   3.722   0.000   5.284
  142        1.557   3.752   0.000   5.309
  143        1.557   3.748   0.000   5.305
  144        1.565   3.636   0.000   5.201
  145        1.561   3.695   0.000   5.255
  146        1.561   3.687   0.000   5.247
  147        1.562   3.688   0.000   5.250
  148        1.560   3.686   0.000   5.246
  149        1.560   3.686   0.000   5.246
  150        1.561   3.686   0.000   5.247
  151        1.561   3.685   0.000   5.246
  152        1.560   3.686   0.000   5.247
  153        1.561   3.686   0.000   5.247
  154        1.561   3.686   0.000   5.247
  155        1.560   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.562   3.687   0.000   5.248
  158        1.561   3.681   0.000   5.242
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.562   3.720   0.000   5.283
  162        1.563   3.725   0.000   5.287
  163        1.562   3.722   0.000   5.284
  164        1.562   3.724   0.000   5.286
  165        1.562   3.723   0.000   5.285
  166        1.562   3.724   0.000   5.287
  167        1.562   3.723   0.000   5.285
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.562   3.723   0.000   5.285
  171        1.563   3.722   0.000   5.285
  172        1.562   3.723   0.000   5.285
  173        1.563   3.725   0.000   5.287
  174        1.562   3.720   0.000   5.282
  175        1.566   3.721   0.000   5.287
  176        1.560   3.693   0.000   5.253
  177        1.562   3.687   0.000   5.249
  178        1.565   3.639   0.000   5.204
  179        1.560   3.694   0.000   5.254
  180        1.561   3.694   0.000   5.254
  181        1.561   3.692   0.000   5.252
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.560   3.693   0.000   5.254
  185        1.561   3.696   0.000   5.257
  186        1.561   3.693   0.000   5.253
  187        1.561   3.693   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.560   3.691   0.000   5.251
  190        1.561   3.691   0.000   5.252
  191        1.561   3.692   0.000   5.252
  192        1.560   3.733   0.000   5.293
  193        1.560   3.730   0.000   5.291
  194        1.560   3.730   0.000   5.290
  195        1.560   3.730   0.000   5.291
  196        1.560   3.733   0.000   5.293
  197        1.561   3.731   0.000   5.292
  198        1.561   3.734   0.000   5.295
  199        1.561   3.733   0.000   5.295
  200        1.561   3.733   0.000   5.294
  201        1.560   3.734   0.000   5.295
  202        1.560   3.731   0.000   5.292
  203        1.560   3.733   0.000   5.294
  204        1.560   3.732   0.000   5.292
  205        1.562   3.738   0.000   5.299
  206        1.565   3.721   0.000   5.286
  207        1.560   3.732   0.000   5.292
  208        0.443   0.675   5.758   6.876
--------------------------------------------------
tot        239.145 628.276   6.272 873.693



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.006   0.000   0.000   0.006
    2        0.010   0.001   0.000   0.011
    3        0.006  -0.000  -0.000   0.005
    4        0.007   0.000   0.000   0.007
    5        0.005   0.000   0.000   0.005
    6        0.007   0.000   0.000   0.007
    7        0.005   0.000   0.000   0.006
    8        0.006   0.000   0.000   0.006
    9        0.005   0.000   0.000   0.005
   10        0.005   0.000   0.000   0.006
   11        0.007   0.000   0.000   0.007
   12        0.005   0.000   0.000   0.006
   13        0.006   0.000   0.000   0.006
   14        0.006  -0.000  -0.000   0.006
   15        0.011   0.000   0.000   0.011
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.002  -0.003   0.000  -0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001  -0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001  -0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001   0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47       -0.000  -0.008   0.000  -0.009
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001   0.001   0.000   0.002
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001   0.000   0.000   0.002
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001   0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.001   0.000   0.002
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.002   0.000   0.000   0.002
   84        0.010   0.102   0.000   0.111
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.018   0.719   0.000   0.737
   88        0.001  -0.001   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.000
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.000
   96        0.001   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.002  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.003   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.002  -0.001   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.002  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.010   0.104   0.000   0.115
  114        0.004   0.014   0.000   0.018
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.002   0.002   0.000   0.004
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.000   0.000   0.001
  125        0.001  -0.001   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.002   0.001   0.000   0.003
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.002  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.002   0.000   0.000   0.002
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.005   0.035   0.000   0.041
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.127
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.002  -0.000   0.000   0.002
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.003   0.001   0.000   0.004
  176        0.001  -0.000   0.000   0.001
  177        0.003   0.007   0.000   0.010
  178        0.010   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.002   0.005   0.000   0.007
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.001   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.001   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.002  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.002   0.001   0.000   0.003
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.001   0.001   0.000   0.003
  206        0.004   0.015   0.000   0.019
  207        0.001  -0.000   0.000   0.001
  208        0.009   0.068   4.206   4.284
--------------------------------------------------
tot          0.383   1.308   4.207   5.898

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    154.3191: real time    155.0565
    FORNL :  cpu time      0.7077: real time      0.7105
    STRESS:  cpu time      2.1161: real time      2.1248
    FORCOR:  cpu time      0.1987: real time      0.1995
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14662.70072-13303.50873-14447.91825   324.22083  -146.97126   899.36521
  Hartree  8635.34631  9755.73294  8698.85879   194.52361  -126.46478   709.43854
  E(xc)   -3261.93667 -3258.65266 -3261.73755    -1.09787    -0.09295     0.25811
  Local   -9815.99559-12276.13385-10060.70341  -516.38193   290.37344 -1606.59306
  n-local  -533.33868  -573.37597  -537.18646    14.23323     1.72773    -2.29044
  augment   651.09842   657.18612   650.87461    -3.30595    -1.43079    -0.41146
  Kinetic 19632.67713 19642.66863 19617.07435    -8.65794    -6.69654    -1.25215
  Fock    -3084.10091 -3082.00230 -3084.66835    -0.75158    -0.24744     0.29483
  -------------------------------------------------------------------------------------
  Total     -41.73034   -40.86544   -28.18588     2.78242    10.19739    -1.19042
  in kB     -22.06036   -21.60314   -14.90020     1.47090     5.39075    -0.62931
  external pressure =      -19.52 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
 -----------------------------------------------------------------------------------------------
   0.389E+01 -.229E+02 0.246E+02   -.420E+01 0.225E+02 -.242E+02   0.228E+00 0.314E+00 -.316E+00
   0.970E+00 -.531E+02 0.184E+02   -.111E+01 0.513E+02 -.181E+02   0.106E+00 0.131E+01 -.195E+00
   -.107E+02 0.175E+02 0.374E+02   0.102E+02 -.176E+02 -.367E+02   0.332E+00 0.624E-01 -.499E+00
   -.197E+01 0.446E+01 0.230E+02   0.153E+01 -.444E+01 -.225E+02   0.323E+00 -.145E-01 -.313E+00
   0.466E+01 -.593E+01 0.284E+02   -.493E+01 0.567E+01 -.279E+02   0.198E+00 0.192E+00 -.374E+00
   0.979E+01 -.157E+02 0.257E+02   -.991E+01 0.151E+02 -.252E+02   0.943E-01 0.434E+00 -.388E+00
   0.779E+01 -.407E+01 0.318E+02   -.813E+01 0.385E+01 -.312E+02   0.255E+00 0.163E+00 -.423E+00
   0.101E+02 0.516E-02 0.231E+02   -.103E+02 -.197E+00 -.227E+02   0.172E+00 0.140E+00 -.309E+00
   0.142E+01 0.271E+01 -.224E+02   -.115E+01 -.242E+01 0.220E+02   -.202E+00 -.212E+00 0.356E+00
   0.211E+00 0.237E+01 -.315E+02   0.592E-01 -.220E+01 0.309E+02   -.197E+00 -.125E+00 0.461E+00
   -.342E+01 0.731E+01 -.131E+02   0.372E+01 -.716E+01 0.128E+02   -.217E+00 -.107E+00 0.251E+00
   -.485E+01 0.113E+02 -.301E+02   0.510E+01 -.109E+02 0.295E+02   -.180E+00 -.269E+00 0.416E+00
   -.954E+01 0.334E+01 -.199E+02   0.987E+01 -.306E+01 0.195E+02   -.241E+00 -.210E+00 0.298E+00
   -.164E+02 0.480E+01 -.604E+02   0.166E+02 -.463E+01 0.595E+02   -.159E+00 -.124E+00 0.613E+00
   -.191E+02 -.225E+02 0.305E+02   0.193E+02 0.221E+02 -.297E+02   -.168E+00 0.302E+00 -.609E+00
   -.275E+01 0.119E+02 -.365E+02   0.304E+01 -.114E+02 0.358E+02   -.211E+00 -.317E+00 0.507E+00
   -.147E+02 -.151E+01 -.654E+01   0.138E+02 0.123E+01 0.584E+01   0.965E+00 0.304E+00 0.732E+00
   -.115E+02 -.462E+01 -.672E+01   0.107E+02 0.399E+01 0.593E+01   0.877E+00 0.688E+00 0.822E+00
   -.271E+02 -.499E+01 -.101E+02   0.223E+02 0.502E+01 0.834E+01   0.506E+01 -.157E-01 0.180E+01
   -.100E+02 -.875E+01 -.460E+01   0.962E+01 0.805E+01 0.394E+01   0.423E+00 0.766E+00 0.687E+00
   -.111E+02 -.665E+01 -.816E+01   0.104E+02 0.607E+01 0.731E+01   0.761E+00 0.630E+00 0.880E+00
   -.119E+02 -.515E+01 -.527E+01   0.112E+02 0.445E+01 0.455E+01   0.741E+00 0.763E+00 0.747E+00
   -.138E+02 -.375E+01 -.572E+01   0.130E+02 0.355E+01 0.480E+01   0.884E+00 0.227E+00 0.959E+00
   0.132E+02 0.703E+01 0.739E+01   -.125E+02 -.653E+01 -.650E+01   -.762E+00 -.544E+00 -.928E+00
   0.121E+02 0.539E+01 0.385E+01   -.115E+02 -.475E+01 -.340E+01   -.639E+00 -.694E+00 -.468E+00
   0.139E+02 0.670E+01 0.998E+01   -.132E+02 -.613E+01 -.938E+01   -.749E+00 -.622E+00 -.614E+00
   0.125E+02 0.927E+01 0.480E+01   -.118E+02 -.854E+01 -.402E+01   -.791E+00 -.794E+00 -.804E+00
   0.957E+01 0.529E+01 0.731E+01   -.875E+01 -.482E+01 -.653E+01   -.871E+00 -.518E+00 -.815E+00
   0.998E+01 0.143E+01 0.117E+01   -.926E+01 -.662E+00 -.648E+00   -.763E+00 -.834E+00 -.538E+00
   0.114E+02 0.870E+01 0.909E+01   -.106E+02 -.806E+01 -.812E+01   -.781E+00 -.701E+00 -.101E+01
   0.115E+02 0.786E+01 0.168E+01   -.107E+02 -.737E+01 -.104E+01   -.928E+00 -.547E+00 -.658E+00
   -.174E+02 -.145E+02 -.151E+02   0.194E+02 0.144E+02 0.149E+02   -.199E+01 0.619E-01 0.257E+00
   -.167E+02 -.180E+02 -.235E+02   0.189E+02 0.181E+02 0.228E+02   -.220E+01 -.131E+00 0.700E+00
   -.233E+02 -.111E+02 -.101E+02   0.255E+02 0.115E+02 0.962E+01   -.214E+01 -.413E+00 0.542E+00
   -.187E+02 -.606E+01 -.226E+02   0.209E+02 0.620E+01 0.222E+02   -.212E+01 -.141E+00 0.472E+00
   -.184E+02 -.116E+02 -.163E+02   0.205E+02 0.118E+02 0.158E+02   -.214E+01 -.150E+00 0.491E+00
   -.178E+02 -.132E+02 -.193E+02   0.200E+02 0.135E+02 0.187E+02   -.214E+01 -.286E+00 0.559E+00
   -.158E+02 -.100E+02 -.138E+02   0.183E+02 0.109E+02 0.135E+02   -.239E+01 -.858E+00 0.322E+00
   -.174E+02 -.109E+02 -.195E+02   0.196E+02 0.112E+02 0.190E+02   -.218E+01 -.325E+00 0.528E+00
   0.260E+02 0.930E+01 0.184E+02   -.285E+02 -.966E+01 -.179E+02   0.245E+01 0.363E+00 -.524E+00
   0.209E+02 0.119E+02 0.186E+02   -.231E+02 -.123E+02 -.178E+02   0.210E+01 0.340E+00 -.800E+00
   0.188E+02 0.155E+02 0.182E+02   -.209E+02 -.157E+02 -.177E+02   0.210E+01 0.245E+00 -.487E+00
   0.222E+02 0.144E+02 0.173E+02   -.242E+02 -.143E+02 -.171E+02   0.196E+01 -.697E-01 -.271E+00
   -.963E+00 0.689E+01 0.188E+02   -.156E+01 -.779E+01 -.179E+02   0.249E+01 0.900E+00 -.867E+00
   0.180E+02 0.119E+02 0.152E+02   -.200E+02 -.123E+02 -.148E+02   0.194E+01 0.375E+00 -.495E+00
   0.176E+02 0.145E+02 0.156E+02   -.198E+02 -.150E+02 -.150E+02   0.213E+01 0.492E+00 -.616E+00
   0.318E+02 0.146E+02 0.141E+02   -.267E+02 -.131E+02 -.140E+02   -.504E+01 -.147E+01 -.928E-01
   -.748E+01 0.709E+01 -.219E+02   0.986E+01 -.733E+01 0.197E+02   -.236E+01 0.221E+00 0.225E+01
   0.570E+01 0.194E+01 -.402E+02   -.271E+01 -.213E+01 0.375E+02   -.296E+01 0.186E+00 0.269E+01
   -.134E+02 0.115E+02 -.177E+02   0.145E+02 -.111E+02 0.164E+02   -.108E+01 -.421E+00 0.132E+01
   -.871E+01 0.114E+02 -.275E+02   0.110E+02 -.112E+02 0.248E+02   -.222E+01 -.205E+00 0.272E+01
   -.828E+01 0.863E+01 -.247E+02   0.106E+02 -.855E+01 0.221E+02   -.228E+01 -.850E-01 0.254E+01
   -.121E+02 0.554E+01 -.299E+02   0.140E+02 -.558E+01 0.270E+02   -.188E+01 0.366E-01 0.288E+01
   -.190E+01 0.119E+02 -.229E+02   0.562E+01 -.114E+02 0.212E+02   -.366E+01 -.528E+00 0.171E+01
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   0.721E+02 0.531E+02 -.756E+02   -.859E+02 -.600E+02 0.889E+02   0.112E+02 0.560E+01 -.108E+02
   0.724E+02 0.484E+02 -.749E+02   -.861E+02 -.551E+02 0.885E+02   0.111E+02 0.546E+01 -.110E+02
   0.608E+02 0.418E+02 -.818E+02   -.750E+02 -.481E+02 0.953E+02   0.116E+02 0.517E+01 -.109E+02
   0.919E+02 0.551E+02 -.768E+02   -.105E+03 -.626E+02 0.950E+02   0.105E+02 0.607E+01 -.147E+02
   0.720E+02 0.510E+02 -.771E+02   -.857E+02 -.573E+02 0.905E+02   0.111E+02 0.511E+01 -.109E+02
   -.271E+02 -.262E+02 -.115E+02   0.266E+02 0.254E+02 0.109E+02   0.524E+00 0.813E+00 0.665E+00
 -----------------------------------------------------------------------------------------------
   0.316E+01 -.434E+01 0.275E+01   0.995E-12 0.192E-12 -.394E-12   -.304E+01 0.290E+01 -.217E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59021      2.65459      4.95477         0.000084      0.000393     -0.000884
      1.57677     -1.25718     11.90315        -0.000818      0.000489      0.002150
      1.79985     10.17034      4.98531        -0.000266     -0.000238     -0.000294
     -0.19214      6.56644     11.83574        -0.000377      0.000847     -0.000100
     10.92012      2.64720      4.97448         0.000198     -0.000324      0.000294
      8.94139     -1.04230     11.86140        -0.000909     -0.000445     -0.000497
      9.13433     10.15391      5.01464        -0.000210     -0.000233     -0.000464
      7.16541      6.53803     11.83007        -0.000522      0.000170      0.000274
     -0.05016      1.23106      1.90090         0.000718     -0.000862      0.001264
     -2.03536     -2.45847      8.76483         0.001561      0.000784     -0.000650
     -1.85540      8.70979      1.93013         0.000271      0.000098     -0.000004
     -3.85497      5.10027      8.76958         0.000330      0.000548      0.000242
      7.27109      1.21117      1.92627        -0.000791      0.000293      0.000860
      5.29533     -2.44213      8.75461         0.000241      0.000689      0.000280
      5.38627      8.52462      2.23383         0.000493      0.000984     -0.002746
      3.48873      5.13150      8.74355        -0.000418      0.000314      0.000429
      1.85839     -5.25496     12.33615        -0.003076      0.002110      0.001819
      2.03627      5.95370      5.46486         0.002902      0.003194     -0.000444
     -0.11694      2.34604     12.29089         0.000168     -0.002270      0.001550
     11.19329     -1.59210      5.45832        -0.000744      0.000154      0.000103
      9.17676     -5.23106     12.34107        -0.000594     -0.000812     -0.002523
      9.36285      5.93436      5.46860         0.001035      0.002307     -0.000307
      7.38820      2.29337     12.34890        -0.001492     -0.003016      0.001353
     -0.30282      5.45278      1.41179        -0.000134      0.000476     -0.004388
     -2.28688      1.81081      8.27931        -0.002252      0.000344     -0.002661
     -2.10382     12.95845      1.40389        -0.002904      0.004010     -0.000418
     -4.09271      9.28467      8.29865        -0.002560     -0.001349      0.002318
      7.02316      5.43666      1.42990         0.000318      0.000562     -0.001263
      5.03221      1.79470      8.29239        -0.003218      0.000449      0.000092
      5.23141     12.94152      1.42250         0.003783     -0.002558     -0.001742
      3.22783      9.33063      8.28990         0.000437     -0.003468      0.003315
      3.82270      5.39493      1.17865        -0.000317      0.005992      0.002106
      1.83461      1.76156      8.06008         0.002218     -0.004357      0.007750
      2.03549     12.91326      1.17212        -0.005160     -0.003120      0.003543
      0.03025      9.29447      8.02170         0.010632     -0.001621     -0.006188
     11.15203      5.39488      1.17736        -0.002144     -0.005400     -0.011811
      9.18056      1.74272      8.06624        -0.007983      0.009616      0.008734
      9.36297     12.93326      1.18219         0.010907     -0.003183     -0.009563
      7.36807      9.24574      8.07886        -0.008481     -0.016547      0.009095
     -0.27378     -1.51366      5.70354         0.004629      0.003726     -0.002196
     -2.27771     -5.17208     12.56460         0.001640     -0.006570      0.002232
     -2.09733      5.99044      5.69402         0.004899      0.009279     -0.001936
     -4.07049      2.33382     12.57774        -0.003003      0.002531      0.001544
      7.11260     -1.53628      5.71337         0.003021      0.001461     -0.001565
      5.04591     -5.17842     12.58940         0.015556     -0.003245     -0.000188
      5.23452      5.99571      5.70504        -0.007365     -0.010057      0.002944
      3.41208      2.40780     12.56758         0.007135      0.007052      0.007217
      3.77511      2.43118      1.04506        -0.011596     -0.010784     -0.012644
      1.74966     -1.21899      8.02050         0.001922      0.001946     -0.000545
      1.98212      9.93221      1.08587         0.001621     -0.009232      0.003256
     -0.01842      6.31759      7.94090         0.007983     -0.003695     -0.002444
     11.10144      2.40622      1.07822         0.001743      0.002092      0.000476
      9.17710     -1.24320      7.96860        -0.002411     -0.000077     -0.002436
      9.33243      9.94566      1.11132         0.009169     -0.005549     -0.001808
      7.31786      6.27077      7.95963        -0.004667      0.002452      0.007065
     -0.23810      1.46803      5.79871        -0.008625     -0.007904     -0.027401
     -2.22404     -2.19242     12.67752         0.005871     -0.004629     -0.003316
     -2.06570      8.96505      5.79036         0.012047      0.005424     -0.001763
     -4.02008      5.31231     12.68280        -0.013799     -0.005886      0.000442
      7.08911      1.44997      5.81639        -0.006485     -0.003050     -0.000715
      5.09325     -2.19761     12.69453         0.005559      0.004944      0.001099
      5.29249      8.97566      5.82303        -0.006339      0.000538      0.007606
      3.30515      5.36685     12.68981         0.017716      0.002963     -0.008737
      3.63479     -0.18038      2.69901        -0.001370     -0.009970      0.008772
      1.62793     -3.85540      9.61473        -0.006759     -0.000534     -0.001891
      1.82798      7.31935      2.74312         0.007565      0.000601      0.004590
     -0.15354      3.70795      9.58772         0.004586      0.003519      0.000696
     10.95843     -0.20170      2.74842         0.003710      0.000406     -0.000556
      8.97542     -3.85365      9.62932        -0.007105      0.005121      0.012903
      9.15427      7.31163      2.75324         0.001491      0.000991     -0.007054
      7.16890      3.65646      9.63015         0.005702     -0.005588     -0.009780
     -0.09108      4.07613      4.13255         0.005121     -0.024921      0.009269
     -2.08416      0.40647     10.98810         0.002709     -0.005774      0.000936
     -1.92266     11.55729      4.11300         0.007262     -0.004556     -0.002810
     -3.88183      7.92073     11.01766        -0.004276      0.000284     -0.001935
      7.23052      4.06180      4.14648        -0.004505      0.006109      0.000265
      5.23318      0.39336     11.00111        -0.001310      0.002171      0.001181
      5.48907     11.57639      4.12853        -0.003760     -0.002698      0.004462
      3.44248      7.95536     11.00482        -0.000545     -0.004147     -0.008474
     -1.79196     -1.97396      5.83020         0.000400     -0.002837      0.000746
     -3.80236     -5.61609     12.70378        -0.000849     -0.000535      0.000294
     -3.62060      5.54332      5.84059        -0.006068     -0.000964     -0.001044
     -5.59585      1.88645     12.71524        -0.000484     -0.001882     -0.000855
      5.61391     -2.05374      5.87631         0.000651      0.000213      0.000473
      3.52415     -5.63849     12.72413        -0.004673      0.000565      0.001745
      3.70549      5.56303      5.84314         0.006185      0.002124     -0.001301
      1.74690      1.93522     12.71594        -0.001977      0.000150     -0.000244
      5.35264      5.83681      1.04884        -0.001783     -0.000746     -0.000939
      3.36534      2.18286      7.92196         0.003931      0.002175     -0.001426
      3.56629     13.33814      1.03794         0.003690     -0.003086     -0.000890
      1.56298      9.71927      7.88910        -0.008967     -0.000303      0.001514
     12.67763      5.84057      1.03603         0.001739      0.000240      0.001584
     10.69757      2.21460      7.91884         0.005093      0.000130      0.001406
     10.88553     13.36776      1.02139        -0.002148     -0.000276      0.000681
      8.89205      9.68800      7.93441         0.009706      0.001582     -0.001795
      3.91670      1.37111      2.25786         0.002721      0.009641     -0.004234
      1.81415     -2.26016      9.26482        -0.001131     -0.001023     -0.002120
      2.12033      8.88187      2.30982        -0.002351      0.001361     -0.002752
      0.10268      5.27347      9.18416        -0.001828     -0.000394      0.000735
     11.21139      1.36638      2.32187        -0.001203      0.000291      0.001889
      9.27953     -2.29353      9.20416         0.001175     -0.000443     -0.000499
      9.41613      8.88369      2.32562        -0.001684      0.000263     -0.002433
      7.43755      5.21590      9.18859         0.000608     -0.000089     -0.000169
     -0.34864      2.50885      4.55706         0.000585      0.008425      0.002258
     -2.32883     -1.14932     11.43338        -0.000139      0.005905     -0.004436
     -2.23398     10.00353      4.55031        -0.001078     -0.000823      0.001475
     -4.16070      6.35988     11.45120         0.002137     -0.000730      0.000212
      6.96591      2.49918      4.58051         0.001625     -0.000283      0.000097
      4.95650     -1.15186     11.45286        -0.000119     -0.003336      0.001463
      5.18928     10.02260      4.58433        -0.000826      0.004815     -0.003399
      3.16432      6.39164     11.44855        -0.000039     -0.001398      0.001797
      5.03458      2.38431      0.08500         0.005489     -0.000541     -0.004661
      3.05721     -1.32992      7.12935         0.000814      0.001287     -0.000103
      3.26485      9.86602      0.12365        -0.001484      0.000476     -0.000606
      1.25075      6.23893      6.99201        -0.005967     -0.000253      0.003759
     12.36275      2.31993      0.11917        -0.002501      0.001358      0.003004
     10.43356     -1.33598      7.00501         0.001888      0.000488     -0.001470
     10.56636      9.85738      0.12448        -0.002385      0.000038      0.000863
      8.57784      6.20056      6.99904         0.002118      0.000415     -0.003126
     -1.50682      1.54689      6.74836        -0.006168      0.000838      0.010004
     -3.48536     -2.10587     13.63418        -0.007504      0.001092      0.004421
     -3.31545      9.01730      6.76556        -0.003670      0.001170      0.002938
     -5.28092      5.36490     13.64173         0.009561     -0.001624     -0.009306
      5.82229      1.52338      6.76967         0.002116      0.000574     -0.002727
      3.82778     -2.11761     13.64925        -0.001385     -0.000182      0.000515
      4.02253      9.05058      6.76668         0.004602     -0.001915     -0.003165
      2.03751      5.35099     13.63771        -0.012903     -0.000175      0.012754
      4.86952     -1.07508      2.12046         0.005816     -0.001112     -0.002809
      2.87784     -4.66620      8.95534        -0.007261      0.005286      0.007945
      3.06595      6.45129      2.12873        -0.000965     -0.001953     -0.001702
      1.08965      2.83668      9.00590        -0.003191      0.003247      0.001740
     12.20268     -1.05958      2.13452        -0.005531      0.006510      0.006860
     10.19804     -4.74811      9.02887         0.006298     -0.005331     -0.002490
     10.38177      6.44377      2.12662        -0.005167      0.006690      0.006630
      8.39486      2.76956      9.02527         0.000777     -0.003269     -0.000126
     -1.32720      4.94023      4.74928        -0.005975      0.005679      0.001797
     -3.28864      1.29279     11.62858         0.000905     -0.001321     -0.002158
     -3.09111     12.48401      4.75984        -0.002399      0.004238      0.003274
     -5.10501      8.81346     11.62266         0.001714     -0.001590      0.001541
      6.00173      4.94701      4.75579         0.004112     -0.001875     -0.002769
      3.95061      1.27329     11.60727         0.000850     -0.003159     -0.000357
      4.29843     12.49512      4.74068        -0.000580      0.000228     -0.000315
      2.21788      8.82722     11.62779        -0.010794      0.009150      0.007833
      3.69829     -0.15925      4.30005         0.000792     -0.001543     -0.004251
      1.73452     -3.93484     11.20948        -0.000086     -0.000350      0.001136
      1.91559      7.28352      4.33898         0.000898     -0.000550     -0.004165
     -0.07702      3.66386     11.19976        -0.000044      0.000976     -0.000358
     11.03181     -0.25499      4.34609        -0.000321     -0.000989      0.002170
      9.03891     -3.89179     11.22967         0.000760      0.000919     -0.002750
      9.23511      7.26992      4.34912        -0.001507     -0.002204      0.007541
      7.25045      3.62260     11.23070        -0.000782      0.000764      0.005211
     -0.16692      4.12466      2.53339        -0.001082      0.000986     -0.004049
     -2.15726      0.47089      9.39642        -0.001410     -0.000462     -0.000901
     -2.01816     11.61721      2.51735         0.001181     -0.000442      0.000720
     -3.95688      7.95400      9.41906        -0.000746      0.001501      0.001361
      7.14552      4.10465      2.54664         0.001202     -0.001092      0.000295
      5.14815      0.45414      9.41297        -0.002333      0.000162     -0.004222
      5.38551     11.59907      2.52957         0.001259     -0.000974     -0.002266
      3.34863      7.99317      9.40843        -0.002632      0.000745     -0.000716
      3.65399      3.89005      1.75785         0.000504      0.005772      0.003254
      1.63508      0.26840      8.67362         0.001046      0.004873     -0.002372
      1.87407     11.40227      1.75817        -0.001093      0.007182      0.001191
     -0.14015      7.79110      8.62122        -0.002657      0.000457     -0.000256
     10.99523      3.88418      1.75334         0.000250     -0.002581      0.002972
      9.06818      0.23013      8.65276         0.000681     -0.002825      0.000796
      9.20223     11.42016      1.76662         0.001178      0.002383      0.003306
      7.21043      7.73531      8.66080        -0.000297      0.004902     -0.003963
     -0.11866     -0.00493      5.11921        -0.000206      0.003477      0.006880
     -2.11478     -3.65990     11.98543         0.000399      0.005364     -0.000745
     -1.94051      7.49614      5.10008        -0.001308     -0.005381      0.002338
     -3.89729      3.83980     11.99530        -0.000283     -0.003667     -0.000822
      7.20362     -0.02075      5.13054        -0.000801      0.002360      0.002651
      5.19745     -3.66680     12.01047        -0.000514     -0.000106     -0.002185
      5.39486      7.50777      5.11443         0.002441      0.001213     -0.001517
      3.44753      3.88595     11.97662        -0.001896     -0.000829      0.000407
      1.31110      4.54816      4.73144        -0.005609     -0.001331     -0.002183
     -0.66342      0.88602     11.58144        -0.000815     -0.001496     -0.002634
     -0.48267     11.95574      4.67973         0.002619     -0.000742     -0.000449
     -2.47260      8.37048     11.61859         0.005850      0.001455     -0.000078
      8.63761      4.52906      4.73306         0.002423      0.000698      0.000119
      6.59826      0.90605     11.63318         0.004570      0.003041      0.000982
      6.90513     12.02077      4.71310         0.001859     -0.000062      0.002349
      4.85393      8.40245     11.59425         0.005128      0.006694      0.001829
      2.23294     -0.66641      2.11643         0.006163      0.001961     -0.000239
      0.23058     -4.34313      9.02657         0.003914      0.003801      0.001534
      0.42433      6.86439      2.14206        -0.008199     -0.004820     -0.004628
     -1.55541      3.21597      9.01826        -0.002216     -0.000845     -0.000014
      9.56424     -0.68441      2.13918        -0.001144     -0.002444     -0.001845
      7.56678     -4.30325      9.02527         0.001288     -0.000204      0.000807
      7.74248      6.85220      2.16199         0.000020     -0.001216      0.000414
      5.75726      3.19024      9.04796         0.002947      0.003371      0.002135
      1.15047      1.78517      6.58434         0.004713      0.003330      0.002031
     -0.82531     -1.87686     13.45321        -0.003037     -0.000357     -0.002534
     -0.66355      9.30103      6.54630        -0.003745      0.000549     -0.001855
     -2.62031      5.62758     13.45200         0.004267     -0.001674      0.002529
      8.48349      1.75880      6.59399         0.003507     -0.000047      0.003822
      6.49016     -1.87409     13.45813         0.000684     -0.000371      0.003513
      6.68677      9.26888      6.59875        -0.002203      0.002114     -0.001714
      4.69596      5.65551     13.46442        -0.006163     -0.000392     -0.000584
      2.37425      2.11558      0.28503         0.004178      0.002998      0.001918
      0.38896     -1.53111      7.19142         0.000117     -0.000732     -0.000484
      0.60540      9.60579      0.29093        -0.001836     -0.000470     -0.000077
     -1.40893      5.98301      7.17113        -0.003704     -0.001152     -0.003943
      9.70171      2.09728      0.30773        -0.003348      0.001500     -0.003311
      7.78771     -1.54298      7.19077         0.000605     -0.000180     -0.000068
      7.92041      9.63844      0.30773        -0.005200      0.001761     -0.004536
      5.91778      5.97541      7.18325         0.000919      0.000353      0.000540
      3.85445     -1.57930      5.47688        -0.000943      0.001909     -0.005248
 -----------------------------------------------------------------------------------
    total drift:                                0.039280     -0.079444     -0.161923


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2089.51741474 eV

  energy  without entropy=    -2089.51741474  energy(sigma->0) =    -2089.51741474

 d Force =-0.2224898E-04[-0.136E-03, 0.916E-04]  d Energy =-0.2579092E-04 0.354E-05
 d Force =-0.7815285E-01[-0.785E-01,-0.778E-01]  d Ewald  =-0.7815292E-01 0.711E-07


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


    POTLOK:  cpu time      2.9278: real time      2.9370


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.539E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2418
 eigenvalue spectrum of G is  0.2418  0.2418


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


    WAVPRE:  cpu time      0.0201: real time      0.0748
    FEWALD:  cpu time      0.0126: real time      0.0126
    ORTHCH:  cpu time      0.6407: real time      0.6440
    POTLOK:  cpu time      2.9308: real time      2.9404
    EDDIAG:  cpu time     83.6950: real time     84.0867
    CHARGE:  cpu time      0.2389: real time      0.2399
 writing wavefunctions
     LOOP+:  cpu time   1635.9137: real time   1655.3601


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




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


    POTLOK:  cpu time      0.2318: real time      0.2333
    SETDIJ:  cpu time      2.6952: real time      2.7092
    TRIAL :  cpu time     85.6214: real time     86.2462
    CORREC:  cpu time     86.5636: real time     87.1330
    CHARGE:  cpu time      0.2378: real time      0.2392
    --------------------------------------------
      LOOP:  cpu time    175.3634: real time    176.5748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4295119E-03  (-0.4116048E-03)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8935940 magnetization       3.7831483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.51035221
  -Hartree energ DENC   =    -27089.91579265
  -exchange      EXHF   =      4802.64166873
  -V(xc)+E(xc)   XCENC  =      1968.57901466
  PAW double counting   =    318772.83508436  -317895.24749229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.67683414
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51698444 eV

  energy without entropy =    -2089.51698444  energy(sigma->0) =    -2089.51698444
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2270: real time      0.2288
    SETDIJ:  cpu time      2.6973: real time      2.7089
    TRIAL :  cpu time     85.4973: real time     86.0889
    CORREC:  cpu time     86.4981: real time     87.0623
    CHARGE:  cpu time      0.2394: real time      0.2407
    --------------------------------------------
      LOOP:  cpu time    175.1602: real time    176.3524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4116950E-03  (-0.6567690E-04)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936570 magnetization       3.7831284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.51035221
  -Hartree energ DENC   =    -27089.86132634
  -exchange      EXHF   =      4802.63921973
  -V(xc)+E(xc)   XCENC  =      1968.57783237
  PAW double counting   =    318768.47368779  -317890.88651276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.72766380
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51739613 eV

  energy without entropy =    -2089.51739613  energy(sigma->0) =    -2089.51739613
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2295: real time      0.2309
    SETDIJ:  cpu time      2.6947: real time      2.7065
    TRIAL :  cpu time     91.0617: real time     91.6697
    CORREC:  cpu time     86.7217: real time     87.2961
    CHARGE:  cpu time      0.2442: real time      0.2454
    --------------------------------------------
      LOOP:  cpu time    180.9528: real time    182.1611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6567572E-04  (-0.1278008E-04)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936564 magnetization       3.7831311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.51035221
  -Hartree energ DENC   =    -27089.89274779
  -exchange      EXHF   =      4802.64150295
  -V(xc)+E(xc)   XCENC  =      1968.57897509
  PAW double counting   =    318770.79061993  -317893.20322910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.69994976
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51746181 eV

  energy without entropy =    -2089.51746181  energy(sigma->0) =    -2089.51746181
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2291: real time      0.2304
    SETDIJ:  cpu time      2.6982: real time      2.7093
    TRIAL :  cpu time     85.7323: real time     86.2786
    CORREC:  cpu time     86.6319: real time     87.1887
    CHARGE:  cpu time      0.2420: real time      0.2433
    --------------------------------------------
      LOOP:  cpu time    175.5346: real time    176.6627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277517E-04  (-0.2923832E-05)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936387 magnetization       3.7831314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.51035221
  -Hartree energ DENC   =    -27089.89091413
  -exchange      EXHF   =      4802.64105160
  -V(xc)+E(xc)   XCENC  =      1968.57879264
  PAW double counting   =    318771.19808398  -317893.61099063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70086491
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51747458 eV

  energy without entropy =    -2089.51747458  energy(sigma->0) =    -2089.51747458
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2273: real time      0.2287
    SETDIJ:  cpu time      2.6946: real time      2.7060
    TRIAL :  cpu time     85.7882: real time     86.3476
    CORREC:  cpu time     86.7366: real time     87.3123
    CHARGE:  cpu time      0.2429: real time      0.2445
    --------------------------------------------
      LOOP:  cpu time    175.6907: real time    176.8626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2924886E-05  (-0.9328729E-06)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936373 magnetization       3.7831284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.51035221
  -Hartree energ DENC   =    -27089.88817667
  -exchange      EXHF   =      4802.64077178
  -V(xc)+E(xc)   XCENC  =      1968.57865495
  PAW double counting   =    318770.61715513  -317893.03007074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70317884
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51747751 eV

  energy without entropy =    -2089.51747751  energy(sigma->0) =    -2089.51747751
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2276
    SETDIJ:  cpu time      2.6993: real time      2.7109
    TRIAL :  cpu time     87.6465: real time     88.2138
    CORREC:  cpu time     86.5965: real time     87.1513
    EDDIAG:  cpu time     83.4567: real time     83.9959
    CHARGE:  cpu time      0.3158: real time      0.3176
    --------------------------------------------
      LOOP:  cpu time    260.9421: real time    262.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9342102E-06  (-0.3451005E-06)
 number of electron    1124.9999993 magnetization       6.9999977
 augmentation part      141.8936429 magnetization       3.7831266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.51035221
  -Hartree energ DENC   =    -27089.88867246
  -exchange      EXHF   =      4802.64092541
  -V(xc)+E(xc)   XCENC  =      1968.57867594
  PAW double counting   =    318770.12370557  -317892.53656202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.70282175
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51747844 eV

  energy without entropy =    -2089.51747844  energy(sigma->0) =    -2089.51747844
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9475


 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  -5.1334       2  -5.3179       3  -5.0793       4  -5.2053       5  -5.1125
       6  -5.2100       7  -5.1073       8  -5.1620       9  -5.1314      10  -5.1285
      11  -5.2028      12  -5.1150      13  -5.1760      14  -5.0883      15  -5.4203
      16  -5.1900      17 -70.7173      18 -70.7511      19 -71.8373      20 -70.6884
      21 -70.7253      22 -70.7232      23 -70.9175      24 -70.7894      25 -70.7899
      26 -70.7206      27 -70.6977      28 -70.8407      29 -70.7781      30 -70.8077
      31 -70.7586      32 -82.0908      33 -82.0202      34 -82.0436      35 -82.0042
      36 -82.0355      37 -81.9718      38 -82.0782      39 -81.9644      40 -81.9420
      41 -81.9923      42 -81.9559      43 -82.1283      44 -81.8704      45 -82.0001
      46 -82.0392      47 -83.3111      48 -81.9425      49 -81.9190      50 -82.2571
      51 -82.0000      52 -81.9772      53 -81.9154      54 -82.3109      55 -81.9792
      56 -81.9547      57 -82.0761      58 -81.9634      59 -81.9966      60 -81.9595
      61 -82.0724      62 -82.0136      63 -82.2723      64 -81.6052      65 -81.6370
      66 -81.7288      67 -81.8478      68 -81.6368      69 -81.6267      70 -81.7417
      71 -81.6599      72 -81.6169      73 -81.8908      74 -81.6050      75 -81.6503
      76 -81.6499      77 -82.0002      78 -81.6192      79 -81.6728      80 -63.3500
      81 -63.4087      82 -63.3885      83 -63.5594      84 -63.3802      85 -63.4485
      86 -63.4414      87 -67.4806      88 -63.5579      89 -63.4332      90 -63.4547
      91 -63.4150      92 -63.4536      93 -63.4057      94 -63.4405      95 -63.3927
      96 -64.2176      97 -64.2474      98 -64.4003      99 -64.3433     100 -64.2261
     101 -64.2116     102 -64.4267     103 -64.2479     104 -64.2103     105 -64.3870
     106 -64.2399     107 -64.2514     108 -64.2305     109 -64.4371     110 -64.2964
     111 -64.3943     112 -63.3315     113 -63.3431     114 -63.9482     115 -63.3369
     116 -63.3205     117 -63.2900     118 -63.5501     119 -63.3200     120 -63.3198
     121 -63.3933     122 -63.3040     123 -63.3203     124 -63.3195     125 -63.4316
     126 -63.3425     127 -63.5287     128 -64.1673     129 -64.1515     130 -64.2577
     131 -64.2469     132 -64.1560     133 -64.1095     134 -64.1886     135 -64.1237
     136 -64.1016     137 -64.2945     138 -64.1208     139 -64.1415     140 -64.1602
     141 -65.0813     142 -64.0837     143 -64.1495     144 -63.1960     145 -63.1532
     146 -63.1527     147 -63.6328     148 -63.0806     149 -63.0837     150 -63.1331
     151 -63.1536     152 -63.0954     153 -63.2210     154 -63.1140     155 -63.0969
     156 -63.1343     157 -63.2872     158 -63.1114     159 -63.1299     160 -64.1795
     161 -64.1467     162 -64.2508     163 -64.1378     164 -64.1400     165 -64.1099
     166 -64.3100     167 -64.1209     168 -64.1042     169 -64.1688     170 -64.1054
     171 -64.1932     172 -64.0995     173 -64.1703     174 -64.2328     175 -64.8958
     176 -63.0851     177 -63.6587     178 -63.1891     179 -63.1323     180 -63.0877
     181 -63.3568     182 -63.0728     183 -63.1086     184 -63.1081     185 -63.0936
     186 -63.1794     187 -63.2204     188 -63.1146     189 -63.0925     190 -63.2172
     191 -63.1239     192 -64.2150     193 -64.3418     194 -64.1996     195 -64.2554
     196 -64.1916     197 -64.2767     198 -64.2317     199 -64.3942     200 -64.2076
     201 -64.1993     202 -64.3796     203 -64.2042     204 -64.2129     205 -64.1523
     206 -65.0320     207 -64.2475     208 -41.8948



 E-fermi :  -1.4299     XC(G=0):  -6.3746     alpha+bet : -9.1582

 Fermi energy:         5.8627935934

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1084      1.00000
      2     -23.9298      1.00000
      3     -23.7563      1.00000
      4     -23.6675      1.00000
      5     -23.6513      1.00000
      6     -23.6267      1.00000
      7     -23.6000      1.00000
      8     -23.5169      1.00000
      9     -23.5031      1.00000
     10     -23.4993      1.00000
     11     -23.4563      1.00000
     12     -23.3333      1.00000
     13     -23.3018      1.00000
     14     -23.2758      1.00000
     15     -23.2426      1.00000
     16     -23.2051      1.00000
     17     -23.1923      1.00000
     18     -23.1355      1.00000
     19     -23.0852      1.00000
     20     -23.0505      1.00000
     21     -23.0393      1.00000
     22     -22.9931      1.00000
     23     -22.9850      1.00000
     24     -22.9795      1.00000
     25     -22.9536      1.00000
     26     -22.9228      1.00000
     27     -22.9063      1.00000
     28     -22.9002      1.00000
     29     -22.8834      1.00000
     30     -22.8249      1.00000
     31     -22.6138      1.00000
     32     -22.5749      1.00000
     33     -22.5376      1.00000
     34     -22.5170      1.00000
     35     -22.4917      1.00000
     36     -22.4182      1.00000
     37     -22.3573      1.00000
     38     -22.3429      1.00000
     39     -22.3219      1.00000
     40     -22.3095      1.00000
     41     -22.3038      1.00000
     42     -22.2683      1.00000
     43     -22.2602      1.00000
     44     -22.2508      1.00000
     45     -22.2185      1.00000
     46     -22.1805      1.00000
     47     -22.0591      1.00000
     48     -21.9116      1.00000
     49     -21.8760      1.00000
     50     -21.8726      1.00000
     51     -21.8407      1.00000
     52     -21.8338      1.00000
     53     -21.8276      1.00000
     54     -21.8158      1.00000
     55     -21.8096      1.00000
     56     -21.7994      1.00000
     57     -21.7861      1.00000
     58     -21.7831      1.00000
     59     -21.7778      1.00000
     60     -21.7686      1.00000
     61     -21.7656      1.00000
     62     -21.7595      1.00000
     63     -21.7583      1.00000
     64     -21.7462      1.00000
     65     -21.7444      1.00000
     66     -21.7439      1.00000
     67     -21.6645      1.00000
     68     -21.5469      1.00000
     69     -21.5333      1.00000
     70     -21.5008      1.00000
     71     -21.4523      1.00000
     72     -21.4495      1.00000
     73     -21.4219      1.00000
     74     -21.4024      1.00000
     75     -21.3853      1.00000
     76     -21.3634      1.00000
     77     -21.3477      1.00000
     78     -21.3348      1.00000
     79     -21.3318      1.00000
     80     -21.3276      1.00000
     81     -21.3105      1.00000
     82     -21.3021      1.00000
     83     -21.2221      1.00000
     84     -21.1955      1.00000
     85     -21.1718      1.00000
     86     -21.1640      1.00000
     87     -21.1379      1.00000
     88     -21.1213      1.00000
     89     -21.0958      1.00000
     90     -21.0761      1.00000
     91     -21.0564      1.00000
     92     -21.0459      1.00000
     93     -21.0378      1.00000
     94     -21.0267      1.00000
     95     -21.0219      1.00000
     96     -21.0065      1.00000
     97     -20.9964      1.00000
     98     -20.9787      1.00000
     99     -20.9754      1.00000
    100     -20.9690      1.00000
    101     -20.9603      1.00000
    102     -20.9434      1.00000
    103     -20.9400      1.00000
    104     -20.9273      1.00000
    105     -20.9240      1.00000
    106     -20.9160      1.00000
    107     -20.9125      1.00000
    108     -20.9058      1.00000
    109     -20.8980      1.00000
    110     -20.8872      1.00000
    111     -20.8669      1.00000
    112     -20.8587      1.00000
    113     -20.8548      1.00000
    114     -20.8459      1.00000
    115     -20.7808      1.00000
    116     -20.7487      1.00000
    117     -20.7372      1.00000
    118     -20.7349      1.00000
    119     -20.7217      1.00000
    120     -20.7062      1.00000
    121     -20.6997      1.00000
    122     -20.6158      1.00000
    123     -20.6069      1.00000
    124     -20.5625      1.00000
    125     -20.5582      1.00000
    126     -20.5473      1.00000
    127     -20.5276      1.00000
    128     -20.5217      1.00000
    129     -13.7079      1.00000
    130     -13.6936      1.00000
    131     -13.6275      1.00000
    132     -13.6206      1.00000
    133     -13.5733      1.00000
    134     -13.5577      1.00000
    135     -13.4936      1.00000
    136     -13.4887      1.00000
    137     -13.4873      1.00000
    138     -13.4708      1.00000
    139     -13.4649      1.00000
    140     -13.4624      1.00000
    141     -13.4544      1.00000
    142     -13.4523      1.00000
    143     -13.4519      1.00000
    144     -13.4432      1.00000
    145     -13.4252      1.00000
    146     -13.4216      1.00000
    147     -13.4206      1.00000
    148     -13.4187      1.00000
    149     -13.4151      1.00000
    150     -13.4117      1.00000
    151     -13.4083      1.00000
    152     -13.4073      1.00000
    153     -13.3982      1.00000
    154     -13.3950      1.00000
    155     -13.3948      1.00000
    156     -13.3927      1.00000
    157     -13.3888      1.00000
    158     -13.3853      1.00000
    159     -13.3830      1.00000
    160     -13.3788      1.00000
    161     -13.3761      1.00000
    162     -13.3738      1.00000
    163     -13.3682      1.00000
    164     -13.3667      1.00000
    165     -13.3630      1.00000
    166     -13.3602      1.00000
    167     -13.3532      1.00000
    168     -13.3406      1.00000
    169     -13.3384      1.00000
    170     -13.3358      1.00000
    171     -13.3346      1.00000
    172     -13.3266      1.00000
    173     -13.3161      1.00000
    174     -13.3111      1.00000
    175     -13.3027      1.00000
    176     -13.2896      1.00000
    177     -11.8023      1.00000
    178     -11.4713      1.00000
    179     -11.4084      1.00000
    180     -11.3078      1.00000
    181     -11.1169      1.00000
    182     -10.9092      1.00000
    183     -10.8866      1.00000
    184     -10.8743      1.00000
    185     -10.8273      1.00000
    186     -10.7790      1.00000
    187     -10.7375      1.00000
    188     -10.6707      1.00000
    189     -10.6401      1.00000
    190     -10.6253      1.00000
    191     -10.5800      1.00000
    192     -10.4883      1.00000
    193     -10.2513      1.00000
    194     -10.1828      1.00000
    195     -10.1605      1.00000
    196     -10.0988      1.00000
    197     -10.0493      1.00000
    198     -10.0431      1.00000
    199      -9.9616      1.00000
    200      -9.9077      1.00000
    201      -9.8703      1.00000
    202      -9.8420      1.00000
    203      -9.8254      1.00000
    204      -9.7329      1.00000
    205      -9.4410      1.00000
    206      -9.2822      1.00000
    207      -9.1093      1.00000
    208      -9.0742      1.00000
    209      -9.0472      1.00000
    210      -8.9904      1.00000
    211      -8.9719      1.00000
    212      -8.9311      1.00000
    213      -8.8660      1.00000
    214      -8.8405      1.00000
    215      -8.8199      1.00000
    216      -8.7739      1.00000
    217      -8.7387      1.00000
    218      -8.6364      1.00000
    219      -8.5809      1.00000
    220      -8.5491      1.00000
    221      -8.5086      1.00000
    222      -8.4963      1.00000
    223      -8.4254      1.00000
    224      -8.3476      1.00000
    225      -8.3053      1.00000
    226      -8.2779      1.00000
    227      -8.2608      1.00000
    228      -8.1936      1.00000
    229      -8.1256      1.00000
    230      -8.0955      1.00000
    231      -8.0323      1.00000
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 Fermi energy:        -1.4299315943

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1987      1.00000
      2     -23.7476      1.00000
      3     -23.6596      1.00000
      4     -23.6431      1.00000
      5     -23.6220      1.00000
      6     -23.5925      1.00000
      7     -23.5274      1.00000
      8     -23.5061      1.00000
      9     -23.4931      1.00000
     10     -23.4477      1.00000
     11     -23.3223      1.00000
     12     -23.2938      1.00000
     13     -23.2640      1.00000
     14     -23.2351      1.00000
     15     -23.1944      1.00000
     16     -23.1861      1.00000
     17     -23.1230      1.00000
     18     -23.0987      1.00000
     19     -23.0592      1.00000
     20     -23.0259      1.00000
     21     -22.9854      1.00000
     22     -22.9722      1.00000
     23     -22.9703      1.00000
     24     -22.9476      1.00000
     25     -22.9153      1.00000
     26     -22.8963      1.00000
     27     -22.8887      1.00000
     28     -22.8717      1.00000
     29     -22.7940      1.00000
     30     -22.6040      1.00000
     31     -22.5588      1.00000
     32     -22.5322      1.00000
     33     -22.5082      1.00000
     34     -22.4907      1.00000
     35     -22.4419      1.00000
     36     -22.3841      1.00000
     37     -22.3284      1.00000
     38     -22.3113      1.00000
     39     -22.3006      1.00000
     40     -22.2955      1.00000
     41     -22.2613      1.00000
     42     -22.2527      1.00000
     43     -22.2388      1.00000
     44     -22.2080      1.00000
     45     -22.2046      1.00000
     46     -22.1666      1.00000
     47     -22.0424      1.00000
     48     -21.9025      1.00000
     49     -21.8689      1.00000
     50     -21.8636      1.00000
     51     -21.8311      1.00000
     52     -21.8257      1.00000
     53     -21.8212      1.00000
     54     -21.8097      1.00000
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    645       9.9708      0.00000
    646       9.9997      0.00000
    647      10.0720      0.00000
    648      10.0853      0.00000
    649      10.1000      0.00000
    650      10.1190      0.00000
    651      10.1549      0.00000
    652      10.1809      0.00000
    653      10.1846      0.00000
    654      10.2050      0.00000
    655      10.2182      0.00000
    656      10.2264      0.00000
    657      10.2504      0.00000
    658      10.2720      0.00000
    659      10.3058      0.00000
    660      10.3201      0.00000
    661      10.3414      0.00000
    662      10.3503      0.00000
    663      10.3611      0.00000
    664      10.3904      0.00000
    665      10.4018      0.00000
    666      10.4157      0.00000
    667      10.4526      0.00000
    668      10.4777      0.00000
    669      10.4961      0.00000
    670      10.5249      0.00000
    671      10.5332      0.00000
    672      10.5450      0.00000
    673      10.5681      0.00000
    674      10.5909      0.00000
    675      10.5962      0.00000
    676      10.6242      0.00000
    677      10.6307      0.00000
    678      10.6485      0.00000
    679      10.6685      0.00000
    680      10.6890      0.00000
    681      10.7087      0.00000
    682      10.7151      0.00000
    683      10.7396      0.00000
    684      10.7489      0.00000
    685      10.7941      0.00000
    686      10.8397      0.00000
    687      10.8570      0.00000
    688      10.8641      0.00000
    689      10.8790      0.00000
    690      10.9127      0.00000
    691      10.9240      0.00000
    692      10.9510      0.00000
    693      10.9658      0.00000
    694      10.9794      0.00000
    695      11.0047      0.00000
    696      11.0248      0.00000
    697      11.0417      0.00000
    698      11.0527      0.00000
    699      11.1061      0.00000
    700      11.1365      0.00000
    701      11.1468      0.00000
    702      11.1759      0.00000
    703      11.1879      0.00000
    704      11.2102      0.00000
    705      11.2297      0.00000
    706      11.2502      0.00000
    707      11.2509      0.00000
    708      11.2873      0.00000
    709      11.3026      0.00000
    710      11.3547      0.00000
    711      11.3607      0.00000
    712      11.4040      0.00000
    713      11.4244      0.00000
    714      11.4278      0.00000
    715      11.4491      0.00000
    716      11.4671      0.00000
    717      11.4821      0.00000
    718      11.4940      0.00000
    719      11.5013      0.00000
    720      11.5385      0.00000
    721      11.5446      0.00000
    722      11.5517      0.00000
    723      11.5845      0.00000
    724      11.6129      0.00000
    725      11.6248      0.00000
    726      11.6465      0.00000
    727      11.6490      0.00000
    728      11.6922      0.00000
    729      11.7060      0.00000
    730      11.7249      0.00000
    731      11.7691      0.00000
    732      11.7763      0.00000
    733      11.7888      0.00000
    734      11.7964      0.00000
    735      11.8330      0.00000
    736      11.8521      0.00000
    737      11.8535      0.00000
    738      11.8679      0.00000
    739      11.8958      0.00000
    740      11.9028      0.00000
    741      11.9156      0.00000
    742      11.9266      0.00000
    743      11.9314      0.00000
    744      11.9568      0.00000
    745      11.9676      0.00000
    746      11.9916      0.00000
    747      12.0083      0.00000
    748      12.0153      0.00000
    749      12.0318      0.00000
    750      12.0403      0.00000
    751      12.0589      0.00000
    752      12.0638      0.00000
    753      12.0732      0.00000
    754      12.0769      0.00000
    755      12.1145      0.00000
    756      12.1175      0.00000
    757      12.1395      0.00000
    758      12.1527      0.00000
    759      12.1602      0.00000
    760      12.1727      0.00000
    761      12.1841      0.00000
    762      12.2102      0.00000
    763      12.2249      0.00000
    764      12.2502      0.00000
    765      12.2555      0.00000
    766      12.2709      0.00000
    767      12.2821      0.00000
    768      12.3301      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
-14.200  -0.000  -0.015 -13.239  -0.000  -0.014   0.001  -0.002
 -0.000 -14.224  -0.004  -0.000 -13.261  -0.003  -0.001   0.002
 -0.015  -0.004 -14.231  -0.014  -0.003 -13.268   0.001  -0.001
-13.239  -0.000  -0.014 -12.342  -0.000  -0.012   0.001  -0.002
 -0.000 -13.261  -0.003  -0.000 -12.362  -0.003  -0.001   0.002
 -0.014  -0.003 -13.268  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.005   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.199  -0.000  -0.015 -13.238  -0.000  -0.014   0.001  -0.002
 -0.000 -14.223  -0.004  -0.000 -13.260  -0.004  -0.001   0.002
 -0.015  -0.004 -14.230  -0.014  -0.004 -13.267   0.001  -0.001
-13.238  -0.000  -0.014 -12.341  -0.000  -0.012   0.001  -0.002
 -0.000 -13.260  -0.004  -0.000 -12.361  -0.003  -0.001   0.002
 -0.014  -0.004 -13.267  -0.012  -0.003 -12.367   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.604
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.604  13.687
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.008
  0.003  -0.004   0.000   0.002  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.821   0.079  -0.152  -0.828  -0.082   0.138   0.046  -0.001   0.010   0.006   0.010  -0.004  -0.022
  0.079   2.586  -0.020  -0.082  -0.613   0.016  -0.050   0.001  -0.005   0.030  -0.015  -0.001  -0.013
 -0.152  -0.020   2.470   0.138   0.016  -0.502   0.034  -0.000  -0.011  -0.004  -0.012  -0.025   0.008
 -0.828  -0.082   0.138   0.843   0.086  -0.123  -0.051  -0.003  -0.008  -0.007  -0.010   0.004   0.018
 -0.082  -0.613   0.016   0.086   0.652  -0.011   0.056   0.003   0.004  -0.026   0.012   0.002   0.011
  0.138   0.016  -0.502  -0.123  -0.011   0.547  -0.037  -0.002   0.011   0.004   0.009   0.020  -0.006
  0.046  -0.050   0.034  -0.051   0.056  -0.037   0.268   0.013  -0.009   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.000  -0.003   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.011  -0.008   0.004   0.011  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.006   0.030  -0.004  -0.007  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.010  -0.015  -0.012  -0.010   0.012   0.009  -0.002  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.002   0.020   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.022  -0.013   0.008   0.018   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003  -0.000  -0.007  -0.003  -0.000   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.001
 -0.003  -0.001   0.000   0.003   0.001   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.002   0.000  -0.001  -0.002  -0.000   0.035   0.001   0.001   0.000   0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000   0.001   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        0.038   6.032   0.031   6.102
    2        0.049   6.049   0.039   6.136
    3        0.040   6.038   0.033   6.112
    4        0.041   6.035   0.032   6.107
    5        0.038   6.034   0.031   6.103
    6        0.040   6.033   0.031   6.104
    7        0.040   6.037   0.033   6.109
    8        0.038   6.032   0.031   6.100
    9        0.038   6.033   0.031   6.101
   10        0.039   6.034   0.032   6.104
   11        0.040   6.033   0.031   6.104
   12        0.039   6.035   0.032   6.106
   13        0.037   6.030   0.030   6.098
   14        0.040   6.037   0.033   6.110
   15        0.045   6.038   0.033   6.116
   16        0.040   6.034   0.032   6.106
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.435   0.466   0.000   0.901
   20        0.425   0.469   0.000   0.894
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.893
   23        0.423   0.465   0.000   0.888
   24        0.424   0.467   0.000   0.891
   25        0.424   0.467   0.000   0.891
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.896
   28        0.425   0.467   0.000   0.892
   29        0.424   0.468   0.000   0.893
   30        0.424   0.466   0.000   0.890
   31        0.424   0.466   0.000   0.890
   32        0.665   1.026   0.000   1.692
   33        0.664   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.689
   35        0.664   1.022   0.000   1.686
   36        0.664   1.023   0.000   1.687
   37        0.664   1.024   0.000   1.689
   38        0.664   1.025   0.000   1.690
   39        0.665   1.027   0.000   1.692
   40        0.665   1.028   0.000   1.693
   41        0.664   1.025   0.000   1.689
   42        0.665   1.026   0.000   1.691
   43        0.663   1.023   0.000   1.686
   44        0.668   1.032   0.000   1.700
   45        0.665   1.026   0.000   1.691
   46        0.664   1.024   0.000   1.688
   47        0.672   1.024   0.000   1.696
   48        0.668   1.033   0.000   1.702
   49        0.669   1.031   0.000   1.700
   50        0.665   1.022   0.000   1.688
   51        0.666   1.026   0.000   1.692
   52        0.666   1.025   0.000   1.691
   53        0.667   1.030   0.000   1.698
   54        0.666   1.024   0.000   1.689
   55        0.666   1.026   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.666   1.024   0.000   1.690
   58        0.666   1.026   0.000   1.692
   59        0.666   1.027   0.000   1.693
   60        0.666   1.026   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.667   1.028   0.000   1.695
   63        0.667   1.027   0.000   1.694
   64        0.670   1.030   0.000   1.700
   65        0.669   1.030   0.000   1.699
   66        0.668   1.027   0.000   1.695
   67        0.668   1.027   0.000   1.694
   68        0.667   1.025   0.000   1.693
   69        0.667   1.024   0.000   1.691
   70        0.667   1.023   0.000   1.690
   71        0.667   1.025   0.000   1.692
   72        0.667   1.026   0.000   1.693
   73        0.667   1.024   0.000   1.691
   74        0.670   1.029   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.668   1.021   0.000   1.690
   78        0.669   1.028   0.000   1.697
   79        0.668   1.027   0.000   1.696
   80        1.558   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.698   0.000   5.255
   83        1.558   3.693   0.000   5.251
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.696   0.000   5.254
   87        1.596   3.354   0.000   4.949
   88        1.558   3.695   0.000   5.253
   89        1.558   3.697   0.000   5.255
   90        1.558   3.696   0.000   5.253
   91        1.557   3.696   0.000   5.253
   92        1.557   3.696   0.000   5.253
   93        1.558   3.697   0.000   5.255
   94        1.558   3.698   0.000   5.256
   95        1.558   3.699   0.000   5.257
   96        1.560   3.736   0.000   5.296
   97        1.559   3.731   0.000   5.290
   98        1.559   3.730   0.000   5.289
   99        1.559   3.730   0.000   5.289
  100        1.558   3.729   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.730   0.000   5.288
  103        1.558   3.730   0.000   5.288
  104        1.558   3.730   0.000   5.288
  105        1.559   3.731   0.000   5.289
  106        1.559   3.728   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.729   0.000   5.287
  109        1.559   3.730   0.000   5.289
  110        1.558   3.732   0.000   5.290
  111        1.559   3.729   0.000   5.289
  112        1.559   3.704   0.000   5.263
  113        1.563   3.652   0.000   5.214
  114        1.560   3.694   0.000   5.254
  115        1.558   3.701   0.000   5.260
  116        1.558   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.260
  118        1.560   3.700   0.000   5.260
  119        1.558   3.702   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.559   3.700   0.000   5.259
  122        1.558   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.702   0.000   5.261
  125        1.559   3.702   0.000   5.261
  126        1.559   3.703   0.000   5.261
  127        1.560   3.697   0.000   5.257
  128        1.557   3.745   0.000   5.302
  129        1.557   3.744   0.000   5.300
  130        1.557   3.746   0.000   5.303
  131        1.558   3.744   0.000   5.302
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.745   0.000   5.302
  135        1.557   3.746   0.000   5.302
  136        1.557   3.746   0.000   5.303
  137        1.557   3.746   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.745   0.000   5.302
  140        1.557   3.744   0.000   5.301
  141        1.562   3.722   0.000   5.284
  142        1.557   3.752   0.000   5.309
  143        1.557   3.748   0.000   5.306
  144        1.565   3.636   0.000   5.201
  145        1.561   3.695   0.000   5.255
  146        1.561   3.687   0.000   5.247
  147        1.562   3.688   0.000   5.250
  148        1.560   3.686   0.000   5.246
  149        1.560   3.686   0.000   5.247
  150        1.561   3.686   0.000   5.247
  151        1.561   3.685   0.000   5.246
  152        1.560   3.686   0.000   5.246
  153        1.561   3.686   0.000   5.247
  154        1.561   3.686   0.000   5.247
  155        1.560   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.562   3.687   0.000   5.248
  158        1.561   3.681   0.000   5.242
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.720   0.000   5.283
  162        1.563   3.725   0.000   5.287
  163        1.562   3.722   0.000   5.284
  164        1.562   3.724   0.000   5.286
  165        1.562   3.723   0.000   5.285
  166        1.562   3.724   0.000   5.287
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.562   3.723   0.000   5.285
  171        1.563   3.722   0.000   5.285
  172        1.562   3.724   0.000   5.285
  173        1.563   3.725   0.000   5.287
  174        1.562   3.720   0.000   5.282
  175        1.566   3.721   0.000   5.287
  176        1.560   3.693   0.000   5.253
  177        1.562   3.687   0.000   5.249
  178        1.565   3.640   0.000   5.204
  179        1.560   3.694   0.000   5.254
  180        1.561   3.694   0.000   5.254
  181        1.561   3.692   0.000   5.252
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.560   3.693   0.000   5.254
  185        1.561   3.696   0.000   5.257
  186        1.561   3.693   0.000   5.253
  187        1.561   3.693   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.560   3.691   0.000   5.251
  190        1.561   3.691   0.000   5.252
  191        1.561   3.692   0.000   5.252
  192        1.560   3.733   0.000   5.293
  193        1.560   3.730   0.000   5.291
  194        1.560   3.730   0.000   5.290
  195        1.560   3.730   0.000   5.291
  196        1.560   3.732   0.000   5.292
  197        1.561   3.731   0.000   5.292
  198        1.561   3.734   0.000   5.295
  199        1.561   3.734   0.000   5.295
  200        1.561   3.734   0.000   5.294
  201        1.560   3.734   0.000   5.295
  202        1.560   3.731   0.000   5.292
  203        1.560   3.733   0.000   5.294
  204        1.560   3.732   0.000   5.292
  205        1.562   3.738   0.000   5.299
  206        1.565   3.721   0.000   5.286
  207        1.560   3.732   0.000   5.292
  208        0.443   0.675   5.758   6.876
--------------------------------------------------
tot        239.145 628.276   6.272 873.692



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.006   0.000   0.000   0.006
    2        0.010   0.001   0.000   0.011
    3        0.006  -0.000  -0.000   0.005
    4        0.007   0.000   0.000   0.007
    5        0.005   0.000   0.000   0.005
    6        0.007   0.000   0.000   0.007
    7        0.005   0.000   0.000   0.006
    8        0.006   0.000   0.000   0.006
    9        0.005   0.000   0.000   0.005
   10        0.005   0.000   0.000   0.006
   11        0.007   0.000   0.000   0.007
   12        0.005   0.000   0.000   0.006
   13        0.006   0.000   0.000   0.006
   14        0.006  -0.000  -0.000   0.006
   15        0.011   0.000   0.000   0.011
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.002  -0.003   0.000  -0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001  -0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001  -0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001   0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47       -0.000  -0.008   0.000  -0.009
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001   0.001   0.000   0.002
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001   0.000   0.000   0.002
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001   0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.001   0.000   0.002
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.002   0.000   0.000   0.002
   84        0.010   0.102   0.000   0.111
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.018   0.719   0.000   0.737
   88        0.001  -0.001   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.000
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.000
   96        0.001   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.002  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.003   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.002  -0.001   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.002  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.010   0.104   0.000   0.115
  114        0.004   0.014   0.000   0.018
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.002   0.002   0.000   0.004
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.000   0.000   0.001
  125        0.001  -0.001   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.002   0.001   0.000   0.003
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.002  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.002   0.000   0.000   0.002
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.005   0.035   0.000   0.041
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.127
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.002  -0.000   0.000   0.002
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.003   0.001   0.000   0.004
  176        0.001  -0.000   0.000   0.001
  177        0.003   0.007   0.000   0.010
  178        0.010   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.002   0.005   0.000   0.007
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.001   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.001   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.002  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.002   0.001   0.000   0.003
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.001   0.001   0.000   0.003
  206        0.004   0.015   0.000   0.019
  207        0.001  -0.000   0.000   0.001
  208        0.009   0.068   4.206   4.284
--------------------------------------------------
tot          0.383   1.308   4.207   5.898

    FORLOC:  cpu time      0.0420: real time      0.0422
    FORHF :  cpu time    187.5244: real time    190.1466
    FORNL :  cpu time      0.7292: real time      0.7320
    STRESS:  cpu time      2.1278: real time      2.1362
    FORCOR:  cpu time      0.1990: real time      0.1998
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14663.06256-13303.31958-14447.78939   324.16206  -147.23329   899.40452
  Hartree  8635.33246  9755.69646  8698.86088   194.51412  -126.47691   709.42811
  E(xc)   -3261.93456 -3258.65289 -3261.73764    -1.09761    -0.09182     0.25796
  Local   -9815.66305-12276.25616-10060.81825  -516.31802   290.61665 -1606.61625
  n-local  -533.37325  -573.34191  -537.15895    14.21162     1.69415    -2.29281
  augment   651.10165   657.18585   650.87459    -3.30592    -1.42903    -0.41162
  Kinetic 19632.69668 19642.64363 19617.06040    -8.65690    -6.67810    -1.25509
  Fock    -3084.09915 -3082.00148 -3084.66855    -0.75074    -0.24580     0.29477
  -------------------------------------------------------------------------------------
  Total     -41.78139   -40.82569   -28.15652     2.75860    10.15585    -1.19041
  in kB     -22.08735   -21.58212   -14.88468     1.45831     5.36880    -0.62930
  external pressure =      -19.52 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
 -----------------------------------------------------------------------------------------------
   0.390E+01 -.229E+02 0.246E+02   -.421E+01 0.225E+02 -.242E+02   0.228E+00 0.314E+00 -.315E+00
   0.964E+00 -.531E+02 0.184E+02   -.111E+01 0.513E+02 -.181E+02   0.106E+00 0.131E+01 -.195E+00
   -.107E+02 0.175E+02 0.374E+02   0.102E+02 -.176E+02 -.367E+02   0.332E+00 0.615E-01 -.498E+00
   -.198E+01 0.447E+01 0.230E+02   0.153E+01 -.445E+01 -.225E+02   0.324E+00 -.149E-01 -.315E+00
   0.466E+01 -.592E+01 0.284E+02   -.493E+01 0.566E+01 -.279E+02   0.199E+00 0.191E+00 -.375E+00
   0.979E+01 -.157E+02 0.257E+02   -.991E+01 0.151E+02 -.252E+02   0.934E-01 0.433E+00 -.388E+00
   0.779E+01 -.407E+01 0.318E+02   -.813E+01 0.385E+01 -.312E+02   0.255E+00 0.163E+00 -.424E+00
   0.101E+02 0.453E-02 0.231E+02   -.103E+02 -.197E+00 -.227E+02   0.172E+00 0.141E+00 -.308E+00
   0.142E+01 0.272E+01 -.224E+02   -.114E+01 -.243E+01 0.220E+02   -.202E+00 -.212E+00 0.356E+00
   0.218E+00 0.238E+01 -.315E+02   0.517E-01 -.221E+01 0.309E+02   -.197E+00 -.125E+00 0.461E+00
   -.342E+01 0.730E+01 -.132E+02   0.372E+01 -.716E+01 0.128E+02   -.217E+00 -.106E+00 0.251E+00
   -.485E+01 0.113E+02 -.301E+02   0.510E+01 -.109E+02 0.295E+02   -.181E+00 -.269E+00 0.417E+00
   -.954E+01 0.334E+01 -.199E+02   0.987E+01 -.306E+01 0.195E+02   -.241E+00 -.210E+00 0.298E+00
   -.164E+02 0.480E+01 -.604E+02   0.166E+02 -.463E+01 0.595E+02   -.158E+00 -.124E+00 0.613E+00
   -.191E+02 -.225E+02 0.305E+02   0.193E+02 0.221E+02 -.297E+02   -.168E+00 0.301E+00 -.610E+00
   -.275E+01 0.119E+02 -.365E+02   0.304E+01 -.114E+02 0.358E+02   -.211E+00 -.315E+00 0.507E+00
   -.147E+02 -.151E+01 -.653E+01   0.138E+02 0.123E+01 0.583E+01   0.966E+00 0.304E+00 0.729E+00
   -.115E+02 -.462E+01 -.673E+01   0.107E+02 0.399E+01 0.594E+01   0.874E+00 0.684E+00 0.825E+00
   -.271E+02 -.499E+01 -.101E+02   0.223E+02 0.502E+01 0.834E+01   0.505E+01 -.150E-01 0.180E+01
   -.100E+02 -.875E+01 -.460E+01   0.963E+01 0.804E+01 0.394E+01   0.425E+00 0.766E+00 0.688E+00
   -.111E+02 -.666E+01 -.817E+01   0.104E+02 0.608E+01 0.732E+01   0.762E+00 0.635E+00 0.884E+00
   -.118E+02 -.514E+01 -.527E+01   0.111E+02 0.444E+01 0.455E+01   0.739E+00 0.761E+00 0.747E+00
   -.138E+02 -.375E+01 -.573E+01   0.130E+02 0.355E+01 0.481E+01   0.884E+00 0.229E+00 0.961E+00
   0.132E+02 0.703E+01 0.737E+01   -.125E+02 -.654E+01 -.649E+01   -.764E+00 -.546E+00 -.925E+00
   0.121E+02 0.539E+01 0.384E+01   -.115E+02 -.475E+01 -.339E+01   -.638E+00 -.694E+00 -.462E+00
   0.139E+02 0.670E+01 0.999E+01   -.132E+02 -.613E+01 -.939E+01   -.746E+00 -.623E+00 -.618E+00
   0.125E+02 0.927E+01 0.479E+01   -.118E+02 -.854E+01 -.402E+01   -.785E+00 -.792E+00 -.801E+00
   0.958E+01 0.529E+01 0.731E+01   -.875E+01 -.482E+01 -.653E+01   -.873E+00 -.519E+00 -.814E+00
   0.997E+01 0.143E+01 0.117E+01   -.926E+01 -.656E+00 -.648E+00   -.759E+00 -.831E+00 -.539E+00
   0.114E+02 0.869E+01 0.907E+01   -.106E+02 -.805E+01 -.811E+01   -.785E+00 -.700E+00 -.100E+01
   0.116E+02 0.786E+01 0.170E+01   -.107E+02 -.736E+01 -.105E+01   -.931E+00 -.545E+00 -.663E+00
   -.174E+02 -.145E+02 -.151E+02   0.194E+02 0.144E+02 0.149E+02   -.199E+01 0.618E-01 0.251E+00
   -.167E+02 -.180E+02 -.235E+02   0.189E+02 0.182E+02 0.228E+02   -.220E+01 -.122E+00 0.700E+00
   -.233E+02 -.111E+02 -.101E+02   0.255E+02 0.115E+02 0.961E+01   -.213E+01 -.408E+00 0.539E+00
   -.186E+02 -.607E+01 -.226E+02   0.208E+02 0.621E+01 0.222E+02   -.214E+01 -.136E+00 0.477E+00
   -.184E+02 -.117E+02 -.163E+02   0.205E+02 0.118E+02 0.158E+02   -.214E+01 -.144E+00 0.503E+00
   -.179E+02 -.132E+02 -.193E+02   0.200E+02 0.135E+02 0.187E+02   -.213E+01 -.298E+00 0.555E+00
   -.158E+02 -.101E+02 -.138E+02   0.182E+02 0.109E+02 0.135E+02   -.240E+01 -.848E+00 0.331E+00
   -.174E+02 -.109E+02 -.195E+02   0.196E+02 0.112E+02 0.190E+02   -.217E+01 -.305E+00 0.514E+00
   0.260E+02 0.928E+01 0.184E+02   -.285E+02 -.965E+01 -.179E+02   0.245E+01 0.367E+00 -.523E+00
   0.210E+02 0.119E+02 0.186E+02   -.231E+02 -.123E+02 -.178E+02   0.210E+01 0.347E+00 -.800E+00
   0.188E+02 0.155E+02 0.181E+02   -.209E+02 -.158E+02 -.177E+02   0.208E+01 0.236E+00 -.482E+00
   0.222E+02 0.144E+02 0.173E+02   -.242E+02 -.143E+02 -.171E+02   0.196E+01 -.745E-01 -.271E+00
   -.957E+00 0.690E+01 0.188E+02   -.157E+01 -.780E+01 -.179E+02   0.248E+01 0.897E+00 -.868E+00
   0.180E+02 0.119E+02 0.152E+02   -.200E+02 -.123E+02 -.147E+02   0.192E+01 0.384E+00 -.490E+00
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   -.672E+02 -.586E+02 0.688E+02   0.807E+02 0.655E+02 -.822E+02   -.110E+02 -.555E+01 0.109E+02
   -.687E+02 -.568E+02 0.721E+02   0.821E+02 0.637E+02 -.853E+02   -.109E+02 -.556E+01 0.107E+02
   -.701E+02 -.341E+02 0.713E+02   0.837E+02 0.410E+02 -.850E+02   -.110E+02 -.556E+01 0.111E+02
   -.769E+02 -.458E+02 0.797E+02   0.906E+02 0.525E+02 -.932E+02   -.111E+02 -.540E+01 0.110E+02
   -.754E+02 -.516E+02 0.710E+02   0.889E+02 0.582E+02 -.843E+02   -.110E+02 -.529E+01 0.107E+02
   -.732E+02 -.516E+02 0.748E+02   0.871E+02 0.588E+02 -.881E+02   -.112E+02 -.581E+01 0.107E+02
   -.740E+02 -.469E+02 0.712E+02   0.883E+02 0.533E+02 -.844E+02   -.115E+02 -.524E+01 0.107E+02
   -.706E+02 -.468E+02 0.754E+02   0.851E+02 0.534E+02 -.881E+02   -.117E+02 -.537E+01 0.103E+02
   0.773E+02 0.475E+02 -.734E+02   -.913E+02 -.542E+02 0.871E+02   0.113E+02 0.542E+01 -.111E+02
   0.868E+02 0.448E+02 -.769E+02   -.101E+03 -.515E+02 0.893E+02   0.111E+02 0.542E+01 -.100E+02
   0.717E+02 0.523E+02 -.674E+02   -.853E+02 -.595E+02 0.800E+02   0.110E+02 0.588E+01 -.102E+02
   0.721E+02 0.531E+02 -.756E+02   -.859E+02 -.600E+02 0.889E+02   0.112E+02 0.560E+01 -.108E+02
   0.724E+02 0.484E+02 -.749E+02   -.861E+02 -.551E+02 0.885E+02   0.111E+02 0.546E+01 -.110E+02
   0.608E+02 0.418E+02 -.818E+02   -.750E+02 -.482E+02 0.953E+02   0.116E+02 0.517E+01 -.109E+02
   0.919E+02 0.551E+02 -.769E+02   -.105E+03 -.626E+02 0.950E+02   0.105E+02 0.607E+01 -.147E+02
   0.720E+02 0.510E+02 -.771E+02   -.857E+02 -.573E+02 0.905E+02   0.111E+02 0.511E+01 -.109E+02
   -.271E+02 -.262E+02 -.115E+02   0.266E+02 0.254E+02 0.109E+02   0.523E+00 0.814E+00 0.663E+00
 -----------------------------------------------------------------------------------------------
   0.324E+01 -.454E+01 0.272E+01   0.104E-11 0.188E-12 -.352E-12   -.312E+01 0.309E+01 -.215E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59021      2.65459      4.95476         0.000202      0.000318     -0.001253
      1.57676     -1.25717     11.90318        -0.000762      0.000029      0.002392
      1.79985     10.17033      4.98530        -0.000102      0.000252     -0.000798
     -0.19215      6.56645     11.83574        -0.000997      0.001125      0.000831
     10.92012      2.64720      4.97449        -0.000473      0.000166      0.000774
      8.94138     -1.04231     11.86140        -0.000376      0.000013     -0.000669
      9.13433     10.15391      5.01464        -0.000486     -0.000428      0.000275
      7.16541      6.53804     11.83007        -0.000206     -0.000176     -0.000204
     -0.05015      1.23105      1.90091         0.000322     -0.000381      0.000906
     -2.03535     -2.45846      8.76482         0.001697      0.000669     -0.001174
     -1.85540      8.70979      1.93013         0.000697     -0.000734     -0.000046
     -3.85496      5.10027      8.76958         0.001089      0.000522     -0.000289
      7.27108      1.21117      1.92628        -0.000849      0.000166      0.000386
      5.29533     -2.44212      8.75462        -0.000071      0.000941      0.000532
      5.38628      8.52463      2.23379         0.000943      0.001399     -0.002833
      3.48873      5.13150      8.74356        -0.000420     -0.000546      0.000519
      1.85835     -5.25493     12.33618        -0.000093      0.001714      0.000207
      2.03630      5.95374      5.46486        -0.000671     -0.000945      0.000565
     -0.11694      2.34602     12.29091        -0.000043     -0.001641     -0.000118
     11.19328     -1.59210      5.45832        -0.000095     -0.000469      0.000220
      9.17676     -5.23107     12.34104        -0.000392      0.001379      0.000165
      9.36286      5.93439      5.46860         0.001097      0.001221     -0.000401
      7.38818      2.29333     12.34892        -0.000169     -0.001848      0.000903
     -0.30283      5.45279      1.41174        -0.000539     -0.000666     -0.001725
     -2.28691      1.81081      8.27927        -0.001632      0.000216      0.000812
     -2.10385     12.95850      1.40388        -0.000062      0.002366     -0.001703
     -4.09274      9.28465      8.29868        -0.000922      0.000165      0.001711
      7.02317      5.43666      1.42989        -0.000232     -0.000387     -0.000782
      5.03218      1.79471      8.29240        -0.001713      0.000888     -0.000697
      5.23145     12.94149      1.42248         0.001459     -0.001937      0.000620
      3.22784      9.33058      8.28994        -0.000134     -0.000619      0.000541
      3.82271      5.39501      1.17867        -0.001064      0.000929      0.000003
      1.83464      1.76150      8.06017         0.000643      0.000727      0.003956
      2.03543     12.91322      1.17216         0.001753     -0.001545     -0.000433
      0.03038      9.29445      8.02162        -0.002472      0.000921      0.000914
     11.15201      5.39482      1.17722        -0.001321     -0.001671     -0.002353
      9.18046      1.74284      8.06634         0.002709     -0.003016      0.000456
      9.36310     12.93323      1.18207        -0.000625      0.001576      0.002167
      7.36797      9.24554      8.07897         0.002600      0.004020     -0.000948
     -0.27373     -1.51361      5.70351         0.000453     -0.000410      0.001441
     -2.27769     -5.17216     12.56464         0.001064     -0.002220      0.000121
     -2.09727      5.99056      5.69400        -0.003040      0.000663      0.001416
     -4.07054      2.33385     12.57776         0.000197     -0.001609     -0.000338
      7.11265     -1.53626      5.71335        -0.001160     -0.001221     -0.002875
      5.04609     -5.17846     12.58940        -0.002496      0.002540      0.003432
      5.23444      5.99560      5.70507         0.000943     -0.003993      0.000093
      3.41217      2.40788     12.56767        -0.002935      0.000625     -0.000602
      3.77498      2.43104      1.04489         0.004437     -0.001667     -0.003782
      1.74968     -1.21897      8.02050         0.000499     -0.000838      0.001652
      1.98214      9.93209      1.08590        -0.001507      0.001505     -0.004332
     -0.01833      6.31754      7.94087        -0.001280     -0.002482      0.000514
     11.10147      2.40624      1.07823        -0.002511      0.000076      0.001868
      9.17708     -1.24320      7.96856         0.000114      0.000219     -0.001668
      9.33255      9.94558      1.11130        -0.004885      0.002976      0.002469
      7.31781      6.27079      7.95972         0.000476      0.002010     -0.001347
     -0.23822      1.46793      5.79838        -0.000190     -0.004365      0.002390
     -2.22398     -2.19248     12.67749        -0.002739      0.001836     -0.001185
     -2.06557      8.96511      5.79034         0.002918      0.001209      0.001769
     -4.02023      5.31224     12.68281         0.005742     -0.001621      0.000984
      7.08903      1.44994      5.81639         0.000125      0.000350     -0.001067
      5.09332     -2.19754     12.69455         0.001236     -0.000045      0.000431
      5.29241      8.97567      5.82313         0.000923      0.000451     -0.000272
      3.30534      5.36688     12.68971        -0.001427     -0.002715      0.002365
      3.63479     -0.18050      2.69913        -0.000313     -0.001505     -0.007893
      1.62785     -3.85540      9.61472         0.001707     -0.000869     -0.002510
      1.82807      7.31936      2.74317        -0.000850     -0.002333     -0.002400
     -0.15349      3.70799      9.58772        -0.000463      0.000940      0.000486
     10.95847     -0.20170      2.74842        -0.001440     -0.000086      0.000271
      8.97533     -3.85358      9.62950         0.001591     -0.002272     -0.003959
      9.15429      7.31164      2.75315        -0.001595      0.000070      0.003638
      7.16897      3.65639      9.63002        -0.000616      0.002351      0.002652
     -0.09103      4.07582      4.13266        -0.000675      0.004136     -0.001894
     -2.08413      0.40639     10.98811         0.001349     -0.001460     -0.001819
     -1.92257     11.55723      4.11297         0.002869     -0.001986     -0.000293
     -3.88187      7.92074     11.01764         0.002385     -0.000349      0.000183
      7.23046      4.06187      4.14648         0.000738      0.002915      0.000263
      5.23317      0.39339     11.00112        -0.000182      0.001034      0.000210
      5.48903     11.57636      4.12858        -0.000333     -0.000458      0.000504
      3.44247      7.95531     11.00473        -0.003103      0.002328      0.002448
     -1.79195     -1.97399      5.83021         0.002695     -0.001264      0.000125
     -3.80237     -5.61610     12.70378        -0.000242     -0.000712      0.000343
     -3.62067      5.54331      5.84058        -0.000656      0.000566     -0.001035
     -5.59585      1.88643     12.71523        -0.001988     -0.001822     -0.000488
      5.61391     -2.05374      5.87631         0.000924      0.000888      0.000120
      3.52411     -5.63848     12.72415         0.001115      0.002068      0.001231
      3.70556      5.56305      5.84312         0.000127      0.000489     -0.000680
      1.74687      1.93522     12.71593        -0.000168      0.000599     -0.000183
      5.35261      5.83680      1.04883         0.000465      0.000507     -0.001093
      3.36539      2.18289      7.92194         0.002912      0.002362     -0.000871
      3.56634     13.33810      1.03793         0.000330     -0.003869     -0.000288
      1.56286      9.71926      7.88912         0.000651      0.000812      0.000916
     12.67764      5.84057      1.03605        -0.000967     -0.000074      0.000819
     10.69763      2.21460      7.91885        -0.001118     -0.000286      0.002050
     10.88551     13.36775      1.02139         0.002309      0.001081     -0.000648
      8.89216      9.68802      7.93439         0.000400     -0.001294     -0.000855
      3.91673      1.37124      2.25781         0.001175      0.000782     -0.000536
      1.81414     -2.26017      9.26479        -0.000118      0.003275     -0.001516
      2.12030      8.88188      2.30979        -0.001792     -0.001472      0.000430
      0.10266      5.27347      9.18417        -0.000864      0.001384      0.000167
     11.21137      1.36639      2.32189        -0.000916      0.001385      0.001181
      9.27955     -2.29355      9.20416         0.000557     -0.000250     -0.000579
      9.41610      8.88370      2.32558        -0.001767      0.001039     -0.000971
      7.43756      5.21590      9.18859         0.000675     -0.000943      0.000795
     -0.34863      2.50896      4.55709         0.000898     -0.001307     -0.000329
     -2.32883     -1.14924     11.43332         0.000446     -0.000158      0.000956
     -2.23399     10.00352      4.55033        -0.000387      0.000124      0.000038
     -4.16067      6.35987     11.45120         0.001326     -0.001233      0.000620
      6.96593      2.49918      4.58051         0.001352      0.000276      0.000346
      4.95650     -1.15190     11.45288         0.000810     -0.000135     -0.000195
      5.18927     10.02266      4.58429        -0.001862      0.000244      0.000194
      3.16432      6.39163     11.44856         0.000555      0.001057     -0.000960
      5.03464      2.38430      0.08495         0.001820     -0.000388     -0.002552
      3.05722     -1.32990      7.12934         0.001892      0.001223     -0.001596
      3.26483      9.86602      0.12364        -0.001628     -0.000045      0.000327
      1.25068      6.23892      6.99206         0.001699     -0.001245     -0.000414
     12.36271      2.31994      0.11921         0.000431      0.000867     -0.000406
     10.43358     -1.33598      7.00500         0.000267     -0.000986      0.000439
     10.56633      9.85738      0.12449         0.001090     -0.000379     -0.002054
      8.57787      6.20057      6.99900        -0.002749      0.001034      0.001577
     -1.50689      1.54690      6.74848         0.002234      0.000837     -0.000995
     -3.48545     -2.10585     13.63423        -0.002131      0.000116     -0.001310
     -3.31549      9.01732      6.76559         0.001721      0.000861     -0.001189
     -5.28081      5.36488     13.64162        -0.000116     -0.000934     -0.001048
      5.82231      1.52338      6.76963        -0.001375      0.000874      0.000710
      3.82777     -2.11762     13.64925         0.000269      0.000291     -0.000368
      4.02258      9.05056      6.76664        -0.002271     -0.001473      0.002775
      2.03737      5.35099     13.63785         0.000850     -0.000975     -0.000055
      4.86959     -1.07509      2.12043         0.001958      0.000192      0.000890
      2.87776     -4.66614      8.95544         0.000420     -0.001937     -0.000021
      3.06593      6.45127      2.12871        -0.001671      0.000405     -0.000224
      1.08962      2.83672      9.00592        -0.000236      0.001569      0.000755
     12.20262     -1.05951      2.13460         0.002035     -0.000332      0.000280
     10.19812     -4.74818      9.02884        -0.000279     -0.000956      0.002406
     10.38171      6.44385      2.12670         0.000763      0.000562      0.000433
      8.39487      2.76952      9.02527        -0.002651      0.000350      0.002093
     -1.32727      4.94029      4.74929        -0.000321      0.000722     -0.001178
     -3.28862      1.29277     11.62855        -0.000509      0.000388     -0.000116
     -3.09113     12.48406      4.75987         0.002378      0.001088     -0.000120
     -5.10498      8.81344     11.62268         0.000347     -0.000865      0.002505
      6.00177      4.94699      4.75576         0.000485      0.000438     -0.000487
      3.95062      1.27326     11.60726         0.000023      0.001883      0.002482
      4.29842     12.49513      4.74068        -0.001279      0.000728      0.000146
      2.21776      8.82733     11.62788         0.001017     -0.002967     -0.002014
      3.69830     -0.15927      4.29999         0.000631     -0.001242      0.000008
      1.73452     -3.93484     11.20949        -0.000920      0.000278      0.000945
      1.91560      7.28351      4.33893         0.001426     -0.000199     -0.000622
     -0.07702      3.66387     11.19976         0.000230      0.000448      0.000703
     11.03181     -0.25500      4.34612         0.000115     -0.001719     -0.000104
      9.03891     -3.89178     11.22962         0.000619      0.000231      0.004023
      9.23509      7.26989      4.34921        -0.001847      0.000308     -0.001308
      7.25045      3.62260     11.23077        -0.000793      0.000923     -0.000250
     -0.16693      4.12467      2.53334        -0.000596     -0.000981      0.001338
     -2.15728      0.47088      9.39641        -0.001230     -0.000402     -0.000726
     -2.01814     11.61721      2.51736         0.001233      0.000327     -0.000774
     -3.95689      7.95401      9.41908        -0.001370      0.001142      0.000951
      7.14553      4.10463      2.54665         0.000925     -0.000268     -0.000444
      5.14813      0.45415      9.41292        -0.001651     -0.000308     -0.001900
      5.38553     11.59906      2.52954         0.001312     -0.001593      0.000760
      3.34860      7.99318      9.40841        -0.002681     -0.000542     -0.001522
      3.65399      3.89012      1.75790         0.000354      0.000358     -0.000054
      1.63509      0.26847      8.67359         0.001169      0.000427     -0.000750
      1.87405     11.40236      1.75818        -0.001458     -0.001123      0.001332
     -0.14019      7.79111      8.62121        -0.001451     -0.000565     -0.001807
     10.99524      3.88414      1.75337         0.000235     -0.000364      0.002194
      9.06818      0.23009      8.65277         0.000176     -0.000003      0.000846
      9.20225     11.42020      1.76666         0.002180     -0.000711      0.000843
      7.21043      7.73538      8.66075        -0.001595     -0.003263     -0.000281
     -0.11866     -0.00489      5.11930         0.000259     -0.000098      0.001918
     -2.11478     -3.65983     11.98542         0.000331     -0.001807     -0.000571
     -1.94052      7.49607      5.10011        -0.000396      0.002717      0.001252
     -3.89729      3.83976     11.99529        -0.001043     -0.002391     -0.001175
      7.20361     -0.02072      5.13057         0.000171      0.000667      0.000510
      5.19745     -3.66680     12.01044         0.000553      0.001789     -0.001197
      5.39489      7.50778      5.11441        -0.000234     -0.001875     -0.000107
      3.44751      3.88594     11.97663        -0.000769      0.001368     -0.000759
      1.31104      4.54815      4.73142        -0.002690     -0.000340     -0.000200
     -0.66343      0.88600     11.58141         0.000528     -0.000945     -0.001643
     -0.48264     11.95573      4.67973         0.003364     -0.000982     -0.000600
     -2.47254      8.37050     11.61859         0.001462      0.000033     -0.001608
      8.63764      4.52907      4.73307         0.000412      0.000201     -0.000544
      6.59832      0.90609     11.63319         0.002324      0.001192     -0.000202
      6.90515     12.02076      4.71313         0.000111     -0.000650      0.001864
      4.85399      8.40253     11.59427        -0.000764      0.001549     -0.000857
      2.23300     -0.66640      2.11642         0.003913      0.000570     -0.000878
      0.23063     -4.34308      9.02659        -0.000812      0.001517     -0.000214
      0.42423      6.86433      2.14200         0.000107     -0.000431      0.000793
     -1.55544      3.21596      9.01826         0.000075      0.000175      0.001038
      9.56423     -0.68444      2.13916         0.001001     -0.000979     -0.000327
      7.56679     -4.30325      9.02527         0.000329     -0.001180      0.001028
      7.74248      6.85219      2.16199        -0.000380     -0.000880     -0.000117
      5.75730      3.19028      9.04799        -0.000344      0.000404     -0.000189
      1.15054      1.78521      6.58437        -0.002614      0.001445     -0.003282
     -0.82535     -1.87687     13.45318        -0.000281     -0.000408      0.001577
     -0.66359      9.30104      6.54628         0.000145      0.001473     -0.000915
     -2.62027      5.62755     13.45202        -0.000968     -0.001203     -0.000067
      8.48353      1.75880      6.59404        -0.000127     -0.000430      0.002652
      6.49016     -1.87410     13.45817         0.000677      0.000168      0.000885
      6.68675      9.26890      6.59873        -0.001872      0.001331      0.000653
      4.69589      5.65550     13.46442        -0.001330      0.000440      0.000215
      2.37430      2.11562      0.28505        -0.004145      0.000090     -0.003509
      0.38896     -1.53112      7.19141         0.000757     -0.000081     -0.000836
      0.60539      9.60578      0.29093        -0.001797     -0.000451      0.000392
     -1.40897      5.98300      7.17109         0.000251     -0.000266     -0.000728
      9.70166      2.09730      0.30769         0.002565      0.001342      0.003812
      7.78771     -1.54298      7.19077        -0.000499     -0.000608     -0.000565
      7.92034      9.63846      0.30767         0.000249      0.002228      0.002022
      5.91779      5.97542      7.18326         0.000170      0.000077      0.001150
      3.85444     -1.57927      5.47681         0.000621      0.000564     -0.001644
 -----------------------------------------------------------------------------------
    total drift:                                0.032967     -0.070405     -0.163925


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2089.51747844 eV

  energy  without entropy=    -2089.51747844  energy(sigma->0) =    -2089.51747844

 d Force = 0.6341514E-04[-0.755E-05, 0.134E-03]  d Energy = 0.6369894E-04-0.284E-06
 d Force = 0.4381167E-01[ 0.436E-01, 0.441E-01]  d Ewald  = 0.4381164E-01 0.278E-07


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


    POTLOK:  cpu time      2.9321: real time      2.9416


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.647E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2191
 eigenvalue spectrum of G is  0.2191


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1358.3393: real time   1377.6150
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.032   0.031   6.102
    2        0.049   6.049   0.039   6.136
    3        0.040   6.038   0.033   6.112
    4        0.041   6.035   0.032   6.107
    5        0.038   6.034   0.031   6.103
    6        0.040   6.033   0.031   6.104
    7        0.040   6.037   0.033   6.109
    8        0.038   6.032   0.031   6.100
    9        0.038   6.033   0.031   6.101
   10        0.039   6.034   0.032   6.104
   11        0.040   6.033   0.031   6.104
   12        0.039   6.035   0.032   6.106
   13        0.037   6.030   0.030   6.098
   14        0.040   6.037   0.033   6.110
   15        0.045   6.038   0.033   6.116
   16        0.040   6.034   0.032   6.106
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.435   0.466   0.000   0.901
   20        0.425   0.469   0.000   0.894
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.893
   23        0.423   0.465   0.000   0.888
   24        0.424   0.467   0.000   0.891
   25        0.424   0.467   0.000   0.891
   26        0.425   0.470   0.000   0.895
   27        0.425   0.470   0.000   0.896
   28        0.425   0.467   0.000   0.892
   29        0.424   0.468   0.000   0.893
   30        0.424   0.466   0.000   0.890
   31        0.424   0.466   0.000   0.890
   32        0.665   1.026   0.000   1.692
   33        0.664   1.025   0.000   1.689
   34        0.664   1.024   0.000   1.689
   35        0.664   1.022   0.000   1.686
   36        0.664   1.023   0.000   1.687
   37        0.664   1.024   0.000   1.689
   38        0.664   1.025   0.000   1.690
   39        0.665   1.027   0.000   1.692
   40        0.665   1.028   0.000   1.693
   41        0.664   1.025   0.000   1.689
   42        0.665   1.026   0.000   1.691
   43        0.663   1.023   0.000   1.686
   44        0.668   1.032   0.000   1.700
   45        0.665   1.026   0.000   1.691
   46        0.664   1.024   0.000   1.688
   47        0.672   1.024   0.000   1.696
   48        0.668   1.033   0.000   1.702
   49        0.669   1.031   0.000   1.700
   50        0.665   1.022   0.000   1.688
   51        0.666   1.026   0.000   1.692
   52        0.666   1.025   0.000   1.691
   53        0.667   1.030   0.000   1.698
   54        0.666   1.024   0.000   1.689
   55        0.666   1.026   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.666   1.024   0.000   1.690
   58        0.666   1.026   0.000   1.692
   59        0.666   1.027   0.000   1.693
   60        0.666   1.026   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.667   1.028   0.000   1.695
   63        0.667   1.027   0.000   1.694
   64        0.670   1.030   0.000   1.700
   65        0.669   1.030   0.000   1.699
   66        0.668   1.027   0.000   1.695
   67        0.668   1.027   0.000   1.694
   68        0.667   1.025   0.000   1.693
   69        0.667   1.024   0.000   1.691
   70        0.667   1.023   0.000   1.690
   71        0.667   1.025   0.000   1.692
   72        0.667   1.026   0.000   1.693
   73        0.667   1.024   0.000   1.691
   74        0.670   1.029   0.000   1.699
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.668   1.021   0.000   1.690
   78        0.669   1.028   0.000   1.697
   79        0.668   1.027   0.000   1.696
   80        1.558   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.698   0.000   5.255
   83        1.558   3.693   0.000   5.251
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.696   0.000   5.254
   87        1.596   3.354   0.000   4.949
   88        1.558   3.695   0.000   5.253
   89        1.558   3.697   0.000   5.255
   90        1.558   3.696   0.000   5.253
   91        1.557   3.696   0.000   5.253
   92        1.557   3.696   0.000   5.253
   93        1.558   3.697   0.000   5.255
   94        1.558   3.698   0.000   5.256
   95        1.558   3.699   0.000   5.257
   96        1.560   3.736   0.000   5.296
   97        1.559   3.731   0.000   5.290
   98        1.559   3.730   0.000   5.289
   99        1.559   3.730   0.000   5.289
  100        1.558   3.729   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.730   0.000   5.288
  103        1.558   3.730   0.000   5.288
  104        1.558   3.730   0.000   5.288
  105        1.559   3.731   0.000   5.289
  106        1.559   3.728   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.729   0.000   5.287
  109        1.559   3.730   0.000   5.289
  110        1.558   3.732   0.000   5.290
  111        1.559   3.729   0.000   5.289
  112        1.559   3.704   0.000   5.263
  113        1.563   3.652   0.000   5.214
  114        1.560   3.694   0.000   5.254
  115        1.558   3.701   0.000   5.260
  116        1.558   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.260
  118        1.560   3.700   0.000   5.260
  119        1.558   3.702   0.000   5.260
  120        1.559   3.702   0.000   5.261
  121        1.559   3.700   0.000   5.259
  122        1.558   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.702   0.000   5.261
  125        1.559   3.702   0.000   5.261
  126        1.559   3.703   0.000   5.261
  127        1.560   3.697   0.000   5.257
  128        1.557   3.745   0.000   5.302
  129        1.557   3.744   0.000   5.300
  130        1.557   3.746   0.000   5.303
  131        1.558   3.744   0.000   5.302
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.745   0.000   5.302
  135        1.557   3.746   0.000   5.302
  136        1.557   3.746   0.000   5.303
  137        1.557   3.746   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.745   0.000   5.302
  140        1.557   3.744   0.000   5.301
  141        1.562   3.722   0.000   5.284
  142        1.557   3.752   0.000   5.309
  143        1.557   3.748   0.000   5.306
  144        1.565   3.636   0.000   5.201
  145        1.561   3.695   0.000   5.255
  146        1.561   3.687   0.000   5.247
  147        1.562   3.688   0.000   5.250
  148        1.560   3.686   0.000   5.246
  149        1.560   3.686   0.000   5.247
  150        1.561   3.686   0.000   5.247
  151        1.561   3.685   0.000   5.246
  152        1.560   3.686   0.000   5.246
  153        1.561   3.686   0.000   5.247
  154        1.561   3.686   0.000   5.247
  155        1.560   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.562   3.687   0.000   5.248
  158        1.561   3.681   0.000   5.242
  159        1.560   3.686   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.720   0.000   5.283
  162        1.563   3.725   0.000   5.287
  163        1.562   3.722   0.000   5.284
  164        1.562   3.724   0.000   5.286
  165        1.562   3.723   0.000   5.285
  166        1.562   3.724   0.000   5.287
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.562   3.723   0.000   5.285
  171        1.563   3.722   0.000   5.285
  172        1.562   3.724   0.000   5.285
  173        1.563   3.725   0.000   5.287
  174        1.562   3.720   0.000   5.282
  175        1.566   3.721   0.000   5.287
  176        1.560   3.693   0.000   5.253
  177        1.562   3.687   0.000   5.249
  178        1.565   3.640   0.000   5.204
  179        1.560   3.694   0.000   5.254
  180        1.561   3.694   0.000   5.254
  181        1.561   3.692   0.000   5.252
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.560   3.693   0.000   5.254
  185        1.561   3.696   0.000   5.257
  186        1.561   3.693   0.000   5.253
  187        1.561   3.693   0.000   5.254
  188        1.560   3.693   0.000   5.253
  189        1.560   3.691   0.000   5.251
  190        1.561   3.691   0.000   5.252
  191        1.561   3.692   0.000   5.252
  192        1.560   3.733   0.000   5.293
  193        1.560   3.730   0.000   5.291
  194        1.560   3.730   0.000   5.290
  195        1.560   3.730   0.000   5.291
  196        1.560   3.732   0.000   5.292
  197        1.561   3.731   0.000   5.292
  198        1.561   3.734   0.000   5.295
  199        1.561   3.734   0.000   5.295
  200        1.561   3.734   0.000   5.294
  201        1.560   3.734   0.000   5.295
  202        1.560   3.731   0.000   5.292
  203        1.560   3.733   0.000   5.294
  204        1.560   3.732   0.000   5.292
  205        1.562   3.738   0.000   5.299
  206        1.565   3.721   0.000   5.286
  207        1.560   3.732   0.000   5.292
  208        0.443   0.675   5.758   6.876
--------------------------------------------------
tot        239.145 628.276   6.272 873.692



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.006   0.000   0.000   0.006
    2        0.010   0.001   0.000   0.011
    3        0.006  -0.000  -0.000   0.005
    4        0.007   0.000   0.000   0.007
    5        0.005   0.000   0.000   0.005
    6        0.007   0.000   0.000   0.007
    7        0.005   0.000   0.000   0.006
    8        0.006   0.000   0.000   0.006
    9        0.005   0.000   0.000   0.005
   10        0.005   0.000   0.000   0.006
   11        0.007   0.000   0.000   0.007
   12        0.005   0.000   0.000   0.006
   13        0.006   0.000   0.000   0.006
   14        0.006  -0.000  -0.000   0.006
   15        0.011   0.000   0.000   0.011
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.002  -0.003   0.000  -0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001  -0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001  -0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001   0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47       -0.000  -0.008   0.000  -0.009
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001   0.001   0.000   0.002
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001   0.000   0.000   0.002
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001   0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001   0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001   0.001   0.000   0.002
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.002   0.000   0.000   0.002
   84        0.010   0.102   0.000   0.111
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.018   0.719   0.000   0.737
   88        0.001  -0.001   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.000
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.000
   96        0.001   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.002  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.003   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.002  -0.001   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.002  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.010   0.104   0.000   0.115
  114        0.004   0.014   0.000   0.018
  115        0.001  -0.000   0.000   0.001
  116        0.001  -0.000   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.002   0.002   0.000   0.004
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.000   0.000   0.001
  121        0.001  -0.000   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.000   0.000   0.001
  125        0.001  -0.001   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.002   0.001   0.000   0.003
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.002  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.002   0.000   0.000   0.002
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.005   0.035   0.000   0.041
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.127
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.002  -0.000   0.000   0.002
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.002   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001   0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.003   0.001   0.000   0.004
  176        0.001  -0.000   0.000   0.001
  177        0.003   0.007   0.000   0.010
  178        0.010   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.002   0.005   0.000   0.007
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.001   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.001   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.002  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.002   0.001   0.000   0.003
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.001   0.001   0.000   0.003
  206        0.004   0.015   0.000   0.019
  207        0.001  -0.000   0.000   0.001
  208        0.009   0.068   4.206   4.284
--------------------------------------------------
tot          0.383   1.308   4.207   5.898


 total amount of memory used by VASP MPI-rank0  1128798. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     350004. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7617.733
                            User time (sec):     7262.072
                          System time (sec):      355.661
                         Elapsed time (sec):     7735.043
  
                   Maximum memory used (kb):     1748396.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     11218503
                          Major page faults:           99
                 Voluntary context switches:       214882
