 vasp.5.3.5 31Mar14 (build Jul 17 2014 13:01:49) gamma-only                     
  
 executed on             LinuxIFC date 2016.05.15  18:51:23
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo 08Apr2002                  
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
 POTCAR:    PAW_PBE Ta 17Jan2003                  
 POTCAR:    PAW_PBE W 08Apr2002                   
 POTCAR:    PAW_PBE Mo 08Apr2002                  
   VRHFIN =Mo: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =   217.5176 eV,   15.9871 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mo 08Apr2002                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   95.940; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  224.584; ENMIN  =  168.438 eV                                      
   RCLOC  =    2.111    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  345.278                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.821    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.815    radius for radial grids                                 
   RDEPT  =    2.211    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -19819.0341   2.0000                                         
     2  0  0.50     -2799.0127   2.0000                                         
     2  1  1.50     -2502.0276   6.0000                                         
     3  0  0.50      -476.4448   2.0000                                         
     3  1  1.50      -379.1496   6.0000                                         
     3  2  2.50      -220.9367  10.0000                                         
     4  0  0.50       -64.3378   2.0000                                         
     4  1  1.50       -38.4773   6.0000                                         
     4  2  2.50        -3.7535   5.0000                                         
     5  0  0.50        -4.0862   1.0000                                         
     5  1  0.50        -2.7701   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.7534765     23  2.500                                             
     2     -5.1140591     23  2.500                                             
     0     -4.0861560     23  2.600                                             
     0     13.6058260     23  2.600                                             
     1      5.4423304     23  2.750                                             
     1     27.2116520     23  2.750                                             
  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
 
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
   VRHFIN =Nb: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1043.3917 eV,   76.6871 Ry                                         
                                                                                
   TITEL  = PAW_PBE Nb_pv 08Apr2002                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   92.000; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.840; RWIGS  =    1.503    wigner-seitz radius (au A)           
   ENMAX  =  208.608; ENMIN  =  156.456 eV                                      
   RCLOC  =    2.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  355.067                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.804    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.776    radius for radial grids                                 
   RDEPT  =    2.198    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -18805.2456   2.0000                                         
     2  0  0.50     -2630.2869   2.0000                                         
     2  1  1.50     -2348.4045   6.0000                                         
     3  0  0.50      -438.8756   2.0000                                         
     3  1  1.50      -346.7587   6.0000                                         
     3  2  2.50      -196.2559  10.0000                                         
     4  0  0.50       -58.3859   2.0000                                         
     4  1  1.50       -34.5141   6.0000                                         
     4  2  2.50        -3.0408   4.0000                                         
     5  0  0.50        -3.9816   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -34.5140617     23  2.600                                             
     1     -1.3605826     23  2.600                                             
     2     -3.0407924     23  2.600                                             
     2     -1.4463597     23  2.600                                             
     0     -3.9816219     23  2.750                                             
     0     20.4087390     23  2.750                                             
  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=           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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ta 17Jan2003                  
   VRHFIN =Ta:  6s5d                                                            
   LEXCH  = PE                                                                  
   EATOM  =   130.6506 eV,    9.6025 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ta 17Jan2003                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  180.948; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    2.900    outmost cutoff radius                                   
   RWIGS  =    2.840; RWIGS  =    1.503    wigner-seitz radius (au A)           
   ENMAX  =  223.667; ENMIN  =  167.750 eV                                      
   RCLOC  =    2.205    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  332.075                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.970    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    3.060    radius for radial grids                                 
   RDEPT  =    2.354    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   16 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -67341.2807   2.0000                                         
     2  0  0.50    -11566.9376   2.0000                                         
     2  1  1.50    -10134.1182   6.0000                                         
     3  0  0.50     -2648.5620   2.0000                                         
     3  1  1.50     -2222.6012   6.0000                                         
     3  2  2.50     -1726.3120  10.0000                                         
     4  0  0.50      -538.6961   2.0000                                         
     4  1  1.50      -399.0129   6.0000                                         
     4  2  2.50      -220.3959  10.0000                                         
     4  3  3.50       -23.0374  14.0000                                         
     5  0  0.50       -71.2901   2.0000                                         
     5  1  1.50       -37.8225   6.0000                                         
     5  2  2.50        -2.6455   4.0000                                         
     6  0  0.50        -4.9623   1.0000                                         
     6  1  1.50        -1.3606   0.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -2.6455043     23  2.500                                             
     2     -0.6258895     23  2.500                                             
     0     -4.9622780     23  2.500                                             
     0      4.7531321     23  2.500                                             
     1     -1.3605826     23  2.900                                             
     1     27.2116520     23  2.900                                             
  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=           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
 
 POTCAR:    PAW_PBE W 08Apr2002                   
   VRHFIN =W : 6s5d                                                             
   LEXCH  = PE                                                                  
   EATOM  =   204.6103 eV,   15.0384 Ry                                         
                                                                                
   TITEL  = PAW_PBE W 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  183.850; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  223.057; ENMIN  =  167.293 eV                                      
   RCLOC  =    2.147    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  373.438                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.801    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.886    radius for radial grids                                 
   RDEPT  =    2.230    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   16 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -69465.5836   2.0000                                         
     2  0  0.50    -11986.2642   2.0000                                         
     2  1  1.50    -10479.8616   6.0000                                         
     3  0  0.50     -2759.0758   2.0000                                         
     3  1  1.50     -2313.1857   6.0000                                         
     3  2  2.50     -1801.1185  10.0000                                         
     4  0  0.50      -567.6791   2.0000                                         
     4  1  1.50      -421.4694   6.0000                                         
     4  2  2.50      -236.3473  10.0000                                         
     4  3  3.50       -31.2666  14.0000                                         
     5  0  0.50       -77.1085   2.0000                                         
     5  1  1.50       -41.3856   6.0000                                         
     5  2  2.50        -3.3185   5.0000                                         
     6  0  0.50        -5.1438   1.0000                                         
     6  1  0.50        -3.8096   0.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.3185288     23  2.500                                             
     2     -1.5965414     23  2.500                                             
     0     -5.1438054     23  2.500                                             
     0      4.9117504     23  2.500                                             
     1      2.7211652     23  2.750                                             
     1     27.2116520     23  2.750                                             
  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         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9     7.619    50.793    0.42E-03    0.41E-03    0.13E-05
   2      9     7.619    50.018    0.41E-03    0.40E-03    0.12E-05
   0     10     7.619    52.066    0.34E-04    0.12E-04    0.20E-06
   0     10     7.619    24.514    0.20E-04    0.10E-04    0.18E-06
   1     10     7.619    16.033    0.82E-05    0.27E-04    0.17E-06
   1     10     7.619    11.179    0.71E-05    0.20E-04    0.15E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9     7.619     4.545    0.16E-04    0.29E-04    0.80E-07
   1      9     7.619     6.014    0.95E-04    0.11E-03    0.21E-06
   2      8     7.619   255.678    0.28E-03    0.25E-03    0.19E-06
   2      8     7.619   223.043    0.28E-03    0.25E-03    0.19E-06
   0      9     7.619    38.050    0.48E-04    0.37E-04    0.11E-06
   0      9     7.619    16.565    0.33E-04    0.30E-04    0.90E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.85
 optimisation between [QCUT,QGAM] = [  7.58, 15.29] = [ 16.10, 65.48] Ry 
 Optimized for a Real-space Cutoff    2.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9     7.582    37.817    0.41E-03    0.26E-03    0.15E-05
   2      9     7.582    34.015    0.38E-03    0.24E-03    0.14E-05
   0     10     7.582   103.837    0.21E-04    0.44E-05    0.22E-06
   0     10     7.582    59.728    0.15E-04    0.37E-05    0.20E-06
   1     10     7.582    13.958    0.24E-04    0.12E-04    0.14E-06
   1     10     7.582     8.441    0.17E-04    0.10E-04    0.12E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      8     7.619   105.510    0.41E-03    0.25E-03    0.52E-06
   2      8     7.619    91.557    0.41E-03    0.26E-03    0.52E-06
   0      9     7.619    84.709    0.23E-04    0.18E-04    0.17E-06
   0      9     7.619    49.163    0.19E-04    0.16E-04    0.16E-06
   1      9     7.619    15.765    0.26E-04    0.54E-04    0.11E-06
   1      9     7.619    10.638    0.25E-04    0.38E-04    0.92E-07
  PAW_PBE Mo 08Apr2002                  :
 energy of atom  1       EATOM= -217.5176
 kinetic energy error for atom=    0.0303 (will be added to EATOM!!)
  PAW_PBE Nb_pv 08Apr2002               :
 energy of atom  2       EATOM=-1043.3917
 kinetic energy error for atom=    0.0382 (will be added to EATOM!!)
  PAW_PBE Ta 17Jan2003                  :
 energy of atom  3       EATOM= -130.6506
 kinetic energy error for atom=    0.0210 (will be added to EATOM!!)
  PAW_PBE W 08Apr2002                   :
 energy of atom  4       EATOM= -204.6103
 kinetic energy error for atom=    0.0285 (will be added to EATOM!!)
 
 
 POSCAR: XYZ: Ta4W4Nb4Mo4                        
  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

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      VASP found     45 degrees of freedom                                   |
|      the temperature will equal 2*E(kin)/ (degrees of freedom)              |
|      this differs from previous releases, where T was 2*E(kin)/(3 NIONS).   |
|      The new definition is more consistent                                  |
|                                                                             |
 ----------------------------------------------------------------------------- 

 


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


 ion  position               nearest neighbor table
   1  0.981  0.679  0.881-  16 2.40   5 2.51   6 2.54  14 2.68   9 2.71  13 2.84  15 2.89   2 2.89
                            10 2.95   7 3.17   8 3.52
   2  0.811  0.265  0.861-  13 2.52   5 2.54   8 2.60   6 2.76   1 2.89  10 3.04  15 3.11  14 3.20
                             3 3.20  11 3.22  11 3.30   3 3.33  12 3.47
   3  0.763  0.211  0.371-  10 2.54  12 2.55   6 2.59   4 2.65   8 2.80   5 3.05  14 3.09   2 3.20
                             9 3.22  15 3.31   2 3.33   9 3.43
   4  0.382  0.065  0.407-   7 2.45  10 2.49   3 2.65  12 2.66   8 2.68  11 2.81  14 2.86  15 2.95
                            16 3.01   5 3.15
   5  0.052  0.019  0.052-   1 2.51   2 2.54  15 2.55  11 2.68   7 2.77   9 2.93   3 3.05   8 3.11
                            16 3.15   4 3.15  10 3.23  10 3.25   8 3.36
   6  0.010  0.474  0.546-   1 2.54   3 2.59   9 2.61   2 2.76  15 2.93  16 2.97  12 3.04  11 3.07
                            10 3.14   7 3.15  14 3.29  10 3.33  12 3.47
   7  0.301  0.730  0.249-   4 2.45  15 2.49  12 2.61  13 2.73   5 2.77   8 2.80  10 3.10   9 3.12
                             6 3.15   1 3.17  16 3.21  16 3.26   9 3.36
   8  0.571  1.000  0.045-   2 2.60  11 2.67   4 2.68   7 2.80   3 2.80  14 2.80   9 2.92  13 2.94
                            16 3.00   5 3.11   5 3.36   1 3.52  15 3.54
   9  0.820  0.695  0.267-  13 2.60   6 2.61   1 2.71  14 2.84   8 2.92   5 2.93  10 2.98  12 3.05
                             7 3.12   3 3.22  15 3.24   7 3.36   3 3.43
  10  0.033  0.989  0.551-   4 2.49   3 2.54  14 2.62  16 2.71  11 2.90   1 2.95   9 2.98   2 3.04
                             7 3.10   6 3.14   5 3.23   5 3.25   6 3.33
  11  0.317  0.223  0.807-  15 2.52   8 2.67   5 2.68  12 2.76   4 2.81  10 2.90  13 2.91   6 3.07
                            16 3.08   2 3.22   2 3.30  16 3.43  14 3.52
  12  0.477  0.456  0.487-   3 2.55   7 2.61   4 2.66  16 2.73  11 2.76  15 2.97  14 2.97   6 3.04
                             9 3.05  13 3.32  13 3.37   6 3.47   2 3.47
  13  0.574  0.548  0.983-   2 2.52   9 2.60  16 2.61   7 2.73   1 2.84  14 2.90  11 2.91  15 2.91
                             8 2.94  12 3.32  12 3.37
  14  0.671  0.837  0.655-  16 2.42  10 2.62   1 2.68   8 2.80   9 2.84   4 2.86  13 2.90  12 2.97
                             3 3.09   2 3.20   6 3.29  11 3.52
  15  0.188  0.379  0.140-   7 2.49  11 2.52   5 2.55   1 2.89  13 2.91   6 2.93   4 2.95  12 2.97
                             2 3.11   9 3.24   3 3.31   8 3.54
  16  0.318  0.751  0.745-   1 2.40  14 2.42  13 2.61  10 2.71  12 2.73   6 2.97   8 3.00   4 3.01
                            11 3.08   5 3.15   7 3.21   7 3.26  11 3.43
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     6.4626561000
  
  Lattice vectors:
  
 A1 = (   6.4626561000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.4626561000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.4626561000)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    488
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =   2545   max aug-charges    IRDMAX=   3685
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               4   4   4   4
 NGX,Y,Z   is equivalent  to a cutoff of   6.17,  6.17,  6.17 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  12.35, 12.35, 12.35 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  Cr32Mo32Nb32V32                         
 POSCAR =  XYZ: Ta4W4Nb4Mo4                        

 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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  224.6 eV  16.51 Ry    4.06 a.u.   7.90  7.90  7.90*2*pi/ulx,y,z
   ENINI  =  224.6     initial cutoff
   ENAUG  =  373.4 eV  augmentation charge cutoff
   NELM   =     40;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   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
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 2.0000    time-step for ionic-motion
   TEIN   =  799.1    initial temperature
   TEBEG  =  800.0;   TEEND  = 800.0 temperature during run
   SMASS  =  -1.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.318E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  95.94 92.00180.95183.85
  Ionic Valenz
   ZVAL   =   6.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     112.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.07  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 =  0.51E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.87       113.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.221058  2.307466 20.286066  1.490984
  Thomas-Fermi vector in A             =   2.356254
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 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
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 molecular dynamics for ions
   scaling velocities every NBLOCK steps
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 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          432
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.07


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


  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.98050959  0.67852978  0.88065896
   0.81134051  0.26451031  0.86105806
   0.76271566  0.21142254  0.37063739
   0.38222863  0.06451936  0.40749031
   0.05244816  0.01886132  0.05227969
   0.01014559  0.47393708  0.54556438
   0.30076156  0.72985670  0.24859344
   0.57149211  0.99959078  0.04450162
   0.81973616  0.69472382  0.26690171
   0.03298499  0.98891614  0.55096714
   0.31744264  0.22316102  0.80715354
   0.47685552  0.45633661  0.48726281
   0.57394979  0.54838594  0.98294368
   0.67087851  0.83747750  0.65465165
   0.18761965  0.37858953  0.13958518
   0.31802421  0.75088606  0.74486414
 
 position of ions in cartesian coordinates  (Angst):
   6.33669629  4.38510461  5.69139601
   5.24341467  1.70943917  5.56472210
   4.92916904  1.36635118  2.39530199
   2.47021221  0.41696642  2.63346971
   0.33895439  0.12189420  0.33786567
   0.06556748  3.06289235  3.52579494
   1.94371856  4.71681282  1.60657390
   3.69335697  6.46001144  0.28759869
   5.29767287  4.48976115  1.72489394
   0.21317063  6.39102496  3.56071118
   2.05152259  1.44221291  5.21635575
   3.08175326  2.94914659  3.14901198
   3.70924014  3.54402971  6.35242696
   4.33565707  5.41232905  4.23078851
   1.21252129  2.44669395  0.90209099
   2.05528112  4.85271834  4.81380077
 


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


 use seriel FFT for wavefunctions x direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1052

 maximum and minimum number of plane-waves per node :      1052     1052

 maximum number of plane-waves:      1052
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=    0   IYMIN=   -7   IZMIN=   -7

 WARNING: aliasing errors must be expected set NGX to  30 to avoid them
 WARNING: aliasing errors must be expected set NGY to  30 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  30 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    41517. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5417. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :       2334. kBytes
 
     INWAV:  cpu time    0.03: real time    0.04
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   3375 points

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


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


 Maximum index for non-local projection operator         2426
 Maximum index for augmentation-charges          852 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.274
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.12: real time    1.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1677452E+04  (-0.8146597E+02)
 number of electron     112.0000063 magnetization 
 augmentation part       26.7257652 magnetization 

 Broyden mixing:
  rms(total) = 0.22648E+03    rms(broyden)= 0.22648E+03
  rms(prec ) = 0.22943E+03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -910.06048630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82433518
  PAW double counting   =    120670.94785133  -119836.33372079
  entropy T*S    EENTRO =         0.00399718
  eigenvalues    EBANDS =     -1771.04223290
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =     -1677.45240553 eV

  energy without entropy =    -1677.45640272  energy(sigma->0) =    -1677.45373793


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1130446E+04  (-0.2748431E+02)
 number of electron     112.0000038 magnetization 
 augmentation part       31.3021231 magnetization 

 Broyden mixing:
  rms(total) = 0.93819E+02    rms(broyden)= 0.93818E+02
  rms(prec ) = 0.95893E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7085
  0.7085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -892.86640626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -590.24558180
  PAW double counting   =    494381.57523136  -493559.57265847
  entropy T*S    EENTRO =         0.00833602
  eigenvalues    EBANDS =      -646.76219093
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -547.00674895 eV

  energy without entropy =     -547.01508498  energy(sigma->0) =     -547.00952763


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.71: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.2795870E+03  (-0.9993893E+00)
 number of electron     112.0000025 magnetization 
 augmentation part       25.5257191 magnetization 

 Broyden mixing:
  rms(total) = 0.65964E+02    rms(broyden)= 0.65963E+02
  rms(prec ) = 0.66920E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  0.7694  0.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =     -1011.21106131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -589.59367514
  PAW double counting   =    265046.53240253  -264207.44468934
  entropy T*S    EENTRO =        -0.03671893
  eigenvalues    EBANDS =      -266.52248897
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -267.41971004 eV

  energy without entropy =     -267.38299111  energy(sigma->0) =     -267.40747040


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.5718385E+02  (-0.7530992E-01)
 number of electron     112.0000042 magnetization 
 augmentation part       26.0062588 magnetization 

 Broyden mixing:
  rms(total) = 0.58468E+02    rms(broyden)= 0.58468E+02
  rms(prec ) = 0.58750E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8373
  1.0477  1.0477  0.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -938.65722943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -593.03708066
  PAW double counting   =    214049.90543358  -213211.52700694
  entropy T*S    EENTRO =         0.00574402
  eigenvalues    EBANDS =      -277.78224265
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -210.23586098 eV

  energy without entropy =     -210.24160499  energy(sigma->0) =     -210.23777565


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1112810E+02  (-0.1181357E+00)
 number of electron     112.0000063 magnetization 
 augmentation part       25.8793438 magnetization 

 Broyden mixing:
  rms(total) = 0.38412E+02    rms(broyden)= 0.38412E+02
  rms(prec ) = 0.39077E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9615
  1.4206  1.4206  0.6171  0.3880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -897.70933243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -594.29446707
  PAW double counting   =    108369.04538835  -107528.01777084
  entropy T*S    EENTRO =        -0.01036589
  eigenvalues    EBANDS =      -308.97773116
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -199.10775792 eV

  energy without entropy =     -199.09739203  energy(sigma->0) =     -199.10430262


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1814500E+02  (-0.8495454E-01)
 number of electron     112.0000035 magnetization 
 augmentation part       24.9544486 magnetization 

 Broyden mixing:
  rms(total) = 0.19686E+02    rms(broyden)= 0.19686E+02
  rms(prec ) = 0.19849E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9665
  2.1269  1.1404  0.6934  0.4358  0.4358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -949.31533034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.17021898
  PAW double counting   =     46536.87298422   -45689.78811089
  entropy T*S    EENTRO =         0.00645828
  eigenvalues    EBANDS =      -248.42505649
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -180.96275308 eV

  energy without entropy =     -180.96921136  energy(sigma->0) =     -180.96490584


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1587150E+01  (-0.1556892E-01)
 number of electron     112.0000040 magnetization 
 augmentation part       25.4707760 magnetization 

 Broyden mixing:
  rms(total) = 0.12993E+02    rms(broyden)= 0.12993E+02
  rms(prec ) = 0.13151E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9979
  2.4779  1.0105  0.8376  0.8376  0.4603  0.3634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -925.70975560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79461092
  PAW double counting   =     31601.29864864   -30753.59869280
  entropy T*S    EENTRO =         0.00888261
  eigenvalues    EBANDS =      -270.43659642
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -179.37560338 eV

  energy without entropy =     -179.38448599  energy(sigma->0) =     -179.37856425


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6693863E-01  (-0.2329226E-01)
 number of electron     112.0000042 magnetization 
 augmentation part       25.3301130 magnetization 

 Broyden mixing:
  rms(total) = 0.14876E+01    rms(broyden)= 0.14870E+01
  rms(prec ) = 0.25712E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9278
  2.4967  1.0058  0.9359  0.9359  0.4604  0.3497  0.3104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -923.44223057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.65499476
  PAW double counting   =     15809.87300687   -14959.02148757
  entropy T*S    EENTRO =         0.00852623
  eigenvalues    EBANDS =      -276.06188332
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -179.44254201 eV

  energy without entropy =     -179.45106823  energy(sigma->0) =     -179.44538408


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.2057793E+01  (-0.1940110E-02)
 number of electron     112.0000043 magnetization 
 augmentation part       25.3294423 magnetization 

 Broyden mixing:
  rms(total) = 0.85567E+00    rms(broyden)= 0.85561E+00
  rms(prec ) = 0.12751E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9625
  2.4868  1.1553  1.1553  1.0160  0.5333  0.5333  0.3711  0.4492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -928.18490252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.74697715
  PAW double counting   =     15201.78342605   -14350.34195350
  entropy T*S    EENTRO =         0.00837801
  eigenvalues    EBANDS =      -269.75924133
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -177.38474933 eV

  energy without entropy =     -177.39312734  energy(sigma->0) =     -177.38754200


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.5548045E+00  (-0.1443807E-02)
 number of electron     112.0000043 magnetization 
 augmentation part       25.2807616 magnetization 

 Broyden mixing:
  rms(total) = 0.65857E+00    rms(broyden)= 0.65849E+00
  rms(prec ) = 0.76729E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9624
  2.4739  1.2705  1.2705  1.0183  0.7019  0.7019  0.4494  0.3876  0.3876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -932.87147475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89546985
  PAW double counting   =     15030.57019736   -14178.64703379
  entropy T*S    EENTRO =         0.00836283
  eigenvalues    EBANDS =      -264.85104771
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.82994480 eV

  energy without entropy =     -176.83830762  energy(sigma->0) =     -176.83273241


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.3925316E-01  (-0.2097479E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2733649 magnetization 

 Broyden mixing:
  rms(total) = 0.30765E+00    rms(broyden)= 0.30762E+00
  rms(prec ) = 0.43820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9297
  2.4743  1.3360  1.3360  1.0171  0.7910  0.7910  0.4466  0.3876  0.3876  0.3298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -934.75868480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96461700
  PAW double counting   =     15264.37826113   -14412.41581027
  entropy T*S    EENTRO =         0.00777019
  eigenvalues    EBANDS =      -262.89413200
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.79069164 eV

  energy without entropy =     -176.79846182  energy(sigma->0) =     -176.79328170


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.4198226E-01  (-0.6104906E-04)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2576099 magnetization 

 Broyden mixing:
  rms(total) = 0.20517E+00    rms(broyden)= 0.20516E+00
  rms(prec ) = 0.26287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0545
  2.4654  1.9130  1.9130  1.0075  1.0075  1.0184  0.5293  0.5293  0.4496  0.3775
  0.3892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -935.78088323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99537671
  PAW double counting   =     15300.65394356   -14448.61657695
  entropy T*S    EENTRO =         0.00766585
  eigenvalues    EBANDS =      -261.87400301
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.74870937 eV

  energy without entropy =     -176.75637522  energy(sigma->0) =     -176.75126465


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1471859E-01  (-0.5091652E-04)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2557913 magnetization 

 Broyden mixing:
  rms(total) = 0.75529E-01    rms(broyden)= 0.75509E-01
  rms(prec ) = 0.12010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0767
  2.5212  2.0419  2.0419  1.1152  1.1152  1.0139  0.8687  0.5619  0.4618  0.4154
  0.3731  0.3904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -936.53242867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03030030
  PAW double counting   =     15387.41024136   -14535.30940965
  entropy T*S    EENTRO =         0.00760705
  eigenvalues    EBANDS =      -261.13622169
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.73399078 eV

  energy without entropy =     -176.74159783  energy(sigma->0) =     -176.73652646


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.4428612E-02  (-0.2410417E-04)
 number of electron     112.0000043 magnetization 
 augmentation part       25.2466574 magnetization 

 Broyden mixing:
  rms(total) = 0.18418E-01    rms(broyden)= 0.18354E-01
  rms(prec ) = 0.34178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0618
  2.5061  2.1887  2.1887  1.1332  1.1332  1.0216  0.9184  0.5962  0.4642  0.4642
  0.4224  0.3729  0.3931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -937.24957099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04481145
  PAW double counting   =     15410.40787161   -14558.25044749
  entropy T*S    EENTRO =         0.00759899
  eigenvalues    EBANDS =      -260.45672396
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72956217 eV

  energy without entropy =     -176.73716116  energy(sigma->0) =     -176.73209517


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   835
 total energy-change (2. order) : 0.4097296E-03  (-0.1131142E-05)
 number of electron     112.0000043 magnetization 
 augmentation part       25.2479971 magnetization 

 Broyden mixing:
  rms(total) = 0.86575E-02    rms(broyden)= 0.86540E-02
  rms(prec ) = 0.12742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0508
  2.5191  2.2699  2.2699  1.2098  1.2098  1.0128  0.8707  0.7233  0.5163  0.4858
  0.4671  0.3709  0.3929  0.3929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -937.18397916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03600704
  PAW double counting   =     15413.80442373   -14561.65489901
  entropy T*S    EENTRO =         0.00753130
  eigenvalues    EBANDS =      -260.52274338
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72915244 eV

  energy without entropy =     -176.73668374  energy(sigma->0) =     -176.73166287


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.28: real time    0.28
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.60

 eigenvalue-minimisations  :   671
 total energy-change (2. order) : 0.2231155E-04  (-0.3033796E-06)
 number of electron     112.0000043 magnetization 
 augmentation part       25.2479971 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.47460935
  -Hartree energ DENC   =      -937.08940702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03614227
  PAW double counting   =     15416.11639045   -14563.97621635
  entropy T*S    EENTRO =         0.00757795
  eigenvalues    EBANDS =      -260.60785400
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72913013 eV

  energy without entropy =     -176.73670808  energy(sigma->0) =     -176.73165611


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.2892       2 -36.7261       3 -36.5608       4 -36.2431       5 -33.8357
       6 -34.2121       7 -33.7592       8 -34.0981       9 -34.8760      10 -34.6675
      11 -34.6505      12 -34.4689      13 -38.7860      14 -38.7393      15 -38.6146
      16 -38.8142
 
 
 
 E-fermi :   6.2371     XC(G=0): -12.6538     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6995      2.00000
      2     -24.6082      2.00000
      3     -24.5654      2.00000
      4     -24.5376      2.00000
      5     -24.5023      2.00000
      6     -24.4548      2.00000
      7     -24.4123      2.00000
      8     -24.3474      2.00000
      9     -24.2986      2.00000
     10     -24.1606      2.00000
     11     -24.0075      2.00000
     12     -23.8477      2.00000
     13      -1.3945      2.00000
     14       1.2028      2.00000
     15       1.4570      2.00000
     16       1.6468      2.00000
     17       1.7359      2.00000
     18       1.9120      2.00000
     19       1.9359      2.00000
     20       2.0079      2.00000
     21       2.2294      2.00000
     22       2.3946      2.00000
     23       2.4326      2.00000
     24       2.6256      2.00000
     25       2.7057      2.00000
     26       2.7900      2.00000
     27       3.0044      2.00000
     28       3.0436      2.00000
     29       3.1460      2.00000
     30       3.3305      2.00000
     31       3.5097      2.00000
     32       3.5774      2.00000
     33       3.6821      2.00000
     34       3.7273      2.00000
     35       3.8756      2.00000
     36       3.9137      2.00000
     37       4.0222      2.00000
     38       4.0755      2.00000
     39       4.2466      2.00000
     40       4.3470      2.00000
     41       4.4136      2.00000
     42       4.5431      2.00000
     43       4.6372      2.00000
     44       4.7535      2.00000
     45       4.9882      2.00000
     46       5.0338      2.00000
     47       5.1398      2.00000
     48       5.2552      2.00000
     49       5.3220      2.00000
     50       5.3510      2.00000
     51       5.5532      2.00000
     52       5.7568      2.00000
     53       5.9234      2.00000
     54       5.9741      2.00000
     55       6.1257      2.04469
     56       6.1850      1.95531
     57       6.8477     -0.00000
     58       7.0913     -0.00000
     59       7.1768     -0.00000
     60       7.2925     -0.00000
     61       7.3713     -0.00000
     62       7.5811     -0.00000
     63       7.6808     -0.00000
     64       7.7647     -0.00000
     65       7.8815     -0.00000
     66       7.9564     -0.00000
     67       8.0268     -0.00000
     68       8.1405      0.00000
     69       8.3062      0.00000
     70       8.4058      0.00000
     71       8.5175      0.00000
     72       8.7560      0.00000
     73       8.8013      0.00000
     74       9.0207      0.00000
     75       9.1644      0.00000
     76       9.2893      0.00000
     77       9.3439      0.00000
     78       9.4821      0.00000
     79       9.6627      0.00000
     80       9.6992      0.00000
     81       9.7722      0.00000
     82       9.8092      0.00000
     83       9.9998      0.00000
     84      10.0622      0.00000
     85      10.0968      0.00000
     86      10.3493      0.00000
     87      10.4073      0.00000
     88      10.5369      0.00000
     89      10.5975      0.00000
     90      10.6877      0.00000
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    488      72.4207      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.156   0.009  -0.013  -0.026   0.001  -7.382   0.009  -0.013
  0.009  -7.166  -0.011   0.001   0.019   0.009  -7.392  -0.011
 -0.013  -0.011  -7.177   0.003  -0.004  -0.013  -0.011  -7.403
 -0.026   0.001   0.003  -7.157   0.002  -0.026   0.001   0.003
  0.001   0.019  -0.004   0.002  -7.156   0.001   0.019  -0.004
 -7.382   0.009  -0.013  -0.026   0.001  -7.599   0.009  -0.012
  0.009  -7.392  -0.011   0.001   0.019   0.009  -7.608  -0.011
 -0.013  -0.011  -7.403   0.003  -0.004  -0.012  -0.011  -7.619
 -0.026   0.001   0.003  -7.384   0.002  -0.026   0.001   0.003
  0.001   0.019  -0.004   0.002  -7.382   0.001   0.019  -0.004
 -0.006   0.017   0.004  -0.007  -0.001  -0.006   0.017   0.004
 -0.014   0.033   0.008  -0.013  -0.001  -0.014   0.033   0.008
  0.044  -0.020  -0.034   0.002  -0.045   0.044  -0.020  -0.034
  0.002   0.035  -0.029   0.039  -0.009   0.002   0.035  -0.029
  0.049   0.002  -0.033  -0.039   0.052   0.049   0.002  -0.033
  0.057  -0.028  -0.043   0.002  -0.059   0.058  -0.028  -0.044
  0.002   0.047  -0.039   0.051  -0.011   0.002   0.047  -0.039
  0.063   0.002  -0.042  -0.050   0.066   0.064   0.002  -0.042
 total augmentation occupancy for first ion, spin component:           1
  2.431  -0.204  -0.193   0.310  -0.187  -3.568   0.234   0.250  -0.309   0.181  -0.192   0.013  -0.056  -0.006  -0.047  -0.005
 -0.204   2.702   0.150   0.265  -0.303   0.235  -3.819  -0.155  -0.253   0.288   0.039  -0.010   0.040  -0.109   0.001   0.001
 -0.193   0.150   2.740  -0.219  -0.043   0.249  -0.151  -3.887   0.211   0.101  -0.063   0.003   0.000   0.063  -0.058   0.008
  0.310   0.265  -0.219   2.511  -0.078  -0.325  -0.270   0.210  -3.706   0.094   0.164   0.009   0.023  -0.128   0.010  -0.002
 -0.187  -0.303  -0.043  -0.078   2.636   0.190   0.294   0.103   0.096  -3.686  -0.118  -0.006   0.036   0.003   0.057   0.002
 -3.568   0.235   0.249  -0.325   0.190   5.580  -0.211  -0.428   0.202  -0.164   0.296  -0.016   0.062   0.019   0.058   0.016
  0.234  -3.819  -0.151  -0.270   0.294  -0.211   5.941   0.199   0.213  -0.373  -0.007   0.036  -0.045   0.115   0.011  -0.003
  0.250  -0.155  -3.887   0.210   0.103  -0.428   0.199   5.875  -0.222  -0.193   0.114   0.001  -0.005  -0.050   0.035  -0.017
 -0.309  -0.253   0.211  -3.706   0.096   0.202   0.213  -0.222   5.888  -0.228  -0.122  -0.020   0.005   0.081  -0.039   0.000
  0.181   0.288   0.101   0.094  -3.686  -0.164  -0.373  -0.193  -0.228   5.735   0.107   0.003  -0.067   0.023  -0.015  -0.010
 -0.192   0.039  -0.063   0.164  -0.118   0.296  -0.007   0.114  -0.122   0.107   2.163  -0.095  -0.018  -0.019  -0.033   0.010
  0.013  -0.010   0.003   0.009  -0.006  -0.016   0.036   0.001  -0.020   0.003  -0.095   0.007  -0.004   0.002   0.001   0.000
 -0.056   0.040   0.000   0.023   0.036   0.062  -0.045  -0.005   0.005  -0.067  -0.018  -0.004   0.284  -0.041  -0.013  -0.032
 -0.006  -0.109   0.063  -0.128   0.003   0.019   0.115  -0.050   0.081   0.023  -0.019   0.002  -0.041   0.296   0.025   0.004
 -0.047   0.001  -0.058   0.010   0.057   0.058   0.011   0.035  -0.039  -0.015  -0.033   0.001  -0.013   0.025   0.316   0.001
 -0.005   0.001   0.008  -0.002   0.002   0.016  -0.003  -0.017   0.000  -0.010   0.010   0.000  -0.032   0.004   0.001   0.004
  0.001   0.003  -0.004   0.004   0.003  -0.002   0.002  -0.004   0.010  -0.012  -0.004   0.000   0.005  -0.034  -0.003  -0.000
 -0.011   0.000   0.020   0.018  -0.027   0.026  -0.000  -0.029  -0.032   0.041   0.014  -0.000   0.001  -0.002  -0.032   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.25: real time    0.25
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.380E+02 0.462E+02 0.475E+01   -.407E+02 -.485E+02 -.315E+01   0.216E+01 0.941E+00 -.323E+00   -.216E-01 -.486E-02 0.507E-01
   0.332E+02 -.447E+02 0.445E+02   -.324E+02 0.451E+02 -.444E+02   -.402E+00 -.309E-01 0.231E+00   -.570E-01 0.367E-03 0.372E-01
   0.247E+02 -.163E+02 -.206E+02   -.243E+02 0.152E+02 0.205E+02   0.682E+00 0.555E+00 -.236E-01   -.788E-01 -.370E-02 -.389E-01
   -.222E+02 -.730E+02 -.812E+02   0.234E+02 0.749E+02 0.827E+02   -.188E+01 -.703E+00 -.124E+01   0.666E-01 0.107E-02 -.281E-01
   0.435E+02 -.558E+02 0.773E+01   -.437E+02 0.561E+02 -.549E+01   0.359E+00 -.167E+00 -.200E+01   0.133E-01 0.259E-01 0.171E-01
   0.234E+02 0.417E+02 -.116E+02   -.213E+02 -.433E+02 0.104E+02   -.164E+01 0.348E+00 0.117E+01   -.250E-02 -.170E-01 -.296E-01
   -.255E+02 0.803E+02 -.700E+02   0.241E+02 -.809E+02 0.690E+02   0.101E+01 0.834E-01 0.106E+01   0.105E+00 0.327E-01 -.364E-01
   -.406E+02 -.640E+02 0.307E+02   0.422E+02 0.628E+02 -.319E+02   -.767E+00 0.212E+01 0.100E+01   -.263E-01 -.379E-02 0.218E-01
   0.310E+02 0.211E+02 -.206E+02   -.310E+02 -.212E+02 0.210E+02   -.876E+00 0.909E+00 -.220E+00   -.488E-01 0.787E-03 -.287E-01
   0.187E+02 -.160E+02 -.975E+01   -.201E+02 0.153E+02 0.103E+02   0.489E-01 0.174E+00 -.742E+00   0.801E-02 0.509E-02 -.893E-02
   -.254E+02 -.377E+02 0.547E+02   0.262E+02 0.376E+02 -.556E+02   0.876E+00 -.236E-01 -.179E+01   0.471E-01 0.116E-02 0.203E-01
   -.416E+02 0.267E+02 -.330E+02   0.407E+02 -.267E+02 0.328E+02   0.159E+01 0.225E+00 0.631E+00   0.106E-01 -.689E-02 -.759E-02
   -.253E+02 0.651E+02 0.201E+02   0.250E+02 -.644E+02 -.212E+02   -.245E+00 -.154E+01 -.137E-01   -.835E-02 -.796E-03 0.105E-01
   -.104E+02 -.173E+01 0.444E+02   0.115E+02 0.227E+01 -.450E+02   -.105E+01 0.125E+01 -.658E+00   -.737E-01 0.401E-02 0.711E-02
   0.277E+00 0.774E+01 0.808E+01   -.286E+00 -.724E+01 -.717E+01   -.186E+01 -.401E+00 0.150E+01   0.392E-01 -.929E-02 -.120E-01
   -.198E+02 0.175E+02 0.321E+02   0.207E+02 -.170E+02 -.328E+02   -.147E+00 -.768E+00 0.102E+01   0.817E-01 0.169E-02 0.218E-01
 -----------------------------------------------------------------------------------------------
   0.209E+01 -.298E+01 0.393E+00   0.711E-14 -.355E-14 0.426E-13   -.214E+01 0.297E+01 -.393E+00   0.548E-01 0.265E-01 -.390E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33670      4.38510      5.69140        -0.571625     -1.405020      1.321127
      5.24341      1.70944      5.56472         0.313798      0.390367      0.280246
      4.92917      1.36635      2.39530         1.016199     -0.501520     -0.089119
      2.47021      0.41697      2.63347        -0.661585      1.225030      0.243444
      0.33895      0.12189      0.33787         0.205308      0.116729      0.263105
      0.06557      3.06289      3.52579         0.460806     -1.282112     -0.078742
      1.94372      4.71681      1.60657        -0.280128     -0.503539      0.061211
      3.69336      6.46001      0.28760         0.826419      0.832990     -0.185857
      5.29767      4.48976      1.72489        -0.886108      0.844447      0.151817
      0.21317      6.39102      3.56071        -1.266462     -0.559045     -0.202466
      2.05152      1.44221      5.21636         1.761691     -0.118545     -2.672265
      3.08175      2.94915      3.14901         0.720035      0.144321      0.357694
      3.70924      3.54403      6.35243        -0.585991     -0.804869     -1.052721
      4.33566      5.41233      4.23079        -0.040639      1.800656     -1.172631
      1.21252      2.44669      0.90209        -1.829250      0.090495      2.397051
      2.05528      4.85272      4.81380         0.816427     -0.260823      0.374150
 -----------------------------------------------------------------------------------
    total drift:                               -0.001106      0.009564     -0.003957


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.72913013 eV

  energy  without entropy=     -176.73670808  energy(sigma->0) =     -176.73165611
 


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


    POTLOK:  cpu time    0.04: real time    0.04


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


scaling velocities: factor=    0.9995

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.729130  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.178001 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   800.000
 mean temperature <T/S>/<1/S>  :   800.000

    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 writing wavefunctions
     LOOP+:  cpu time   12.10: real time   12.21
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    46185. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5417. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :       7002. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.806
                            User time (sec):       12.602
                          System time (sec):        0.204
                         Elapsed time (sec):       13.169
  
                   Maximum memory used (kb):       63476.
                   Average memory used (kb):           0.
  
                          Minor page faults:        45643
                          Major page faults:            6
                 Voluntary context switches:          992
