 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.23  22:56:26
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:    PAW_PBE C_h_GW 23May2013              
 POTCAR:    PAW_PBE O_h_GW 22May2013              
 POTCAR:    PAW_PBE H_h_GW 21Apr2008              

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      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 C_h_GW 23May2013              
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C_h_GW 23May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  741.689; ENMIN  =  556.267 eV                                      
   RCLOC  =    0.804    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1782.225                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.162    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
     4  3  2.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508457     23  1.000                                             
     0     81.6349560     23  1.000                                             
     0    204.0873900     23  1.000                                             
     1     -5.2854382     23  1.100                                             
     1    204.0873900     23  1.100                                             
     1    380.9631280     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    204.0873900     23  1.100                                             
  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=           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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE O_h_GW 22May2013              
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O_h_GW 22May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  765.519; ENMIN  =  574.139 eV                                      
   RCLOC  =    0.907    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1673.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.125    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 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                                         
     4  3  2.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615316     23  1.000                                             
     0     40.8174780     23  1.000                                             
     0    544.2330400     23  1.000                                             
     1     -9.0304908     23  1.100                                             
     1    163.2699120     23  1.100                                             
     1    435.3864320     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    163.2699120     23  1.100                                             
  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=           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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE H_h_GW 21Apr2008              
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H_h_GW 21Apr2008                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    0.800    outmost cutoff radius                                   
   RWIGS  =    1.100; RWIGS  =    0.582    wigner-seitz radius (au A)           
   ENMAX  =  700.000; ENMIN  =  350.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1000.000                                                            
   RMAX   =    0.819    core radius for proj-oper                               
   RAUG   =    1.000    factor for augmentation sphere                          
   RDEP   =    0.817    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    3 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
     3  2  1.50        13.6058   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927495     23  0.800                                             
     0      6.8029130     23  0.800                                             
     1     -4.0817478     23  0.800                                             
     1    108.8466080     23  0.800                                             
     2     81.6349560     23  0.800                                             
  local pseudopotential 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
  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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 16.76, 33.86] = [ 78.66,321.09] Ry 
 Optimized for a Real-space Cutoff    0.81 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    16.760     6.079    0.16E-04    0.73E-05    0.11E-07
   0      8    16.760     8.448    0.11E-03    0.14E-03    0.83E-07
   0      8    16.760    93.958    0.18E-03    0.42E-03    0.26E-06
   1      8    16.760     2.481    0.71E-04    0.82E-04    0.35E-07
   1      8    16.760     1.887    0.43E-03    0.26E-03    0.16E-06
   1      8    16.760     2.117    0.43E-03    0.11E-02    0.65E-06
   2      7    16.760     1.845    0.20E-03    0.42E-04    0.16E-06
   2      7    16.760     2.455    0.39E-03    0.45E-04    0.26E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 16.76, 33.86] = [ 78.66,321.09] Ry 
 Optimized for a Real-space Cutoff    0.86 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    16.760     6.557    0.31E-03    0.34E-03    0.30E-06
   0      9    16.760     3.763    0.34E-03    0.38E-03    0.35E-06
   0      9    16.760     0.493    0.17E-03    0.24E-03    0.29E-06
   1      8    16.760     1.858    0.32E-03    0.58E-03    0.25E-06
   1      8    16.760     1.158    0.40E-03    0.63E-03    0.15E-06
   1      8    16.760     1.166    0.36E-03    0.70E-03    0.40E-06
   2      8    16.760     3.124    0.42E-03    0.54E-04    0.43E-06
   2      8    16.760     2.755    0.34E-03    0.41E-04    0.38E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 16.54, 33.54] = [ 76.56,315.06] Ry 
 Optimized for a Real-space Cutoff    0.86 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    16.535    34.671    0.15E-03    0.25E-03    0.36E-06
   0      9    16.535    17.046    0.15E-03    0.24E-03    0.35E-06
   1      8    16.535     4.271    0.35E-03    0.46E-03    0.20E-06
   1      8    16.535     3.806    0.29E-03    0.37E-03    0.19E-06
   2      8    16.535     2.584    0.17E-04    0.19E-03    0.22E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0166 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 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  0.185  0.507  0.105-  17 1.06  21 1.07  13 1.09   5 1.41
   2  0.315  0.493  0.605-  18 1.06  22 1.07  14 1.09   6 1.41
   3  0.815  0.007  0.395-  19 1.06  23 1.07  15 1.09   7 1.41
   4  0.685  0.993  0.895-  20 1.06  24 1.07  16 1.09   8 1.41
   5  0.445  0.475  0.172-   9 1.01   1 1.41
   6  0.055  0.525  0.672-  10 1.01   2 1.41
   7  0.555  0.975  0.328-  11 1.01   3 1.41
   8  0.945  0.025  0.828-  12 1.01   4 1.41
   9  0.494  0.653  0.232-   5 1.01
  10  0.006  0.347  0.732-   6 1.01
  11  0.506  0.153  0.268-   7 1.01
  12  0.994  0.847  0.768-   8 1.01
  13  0.150  0.313  0.040-   1 1.09
  14  0.350  0.687  0.540-   2 1.09
  15  0.850  0.813  0.460-   3 1.09
  16  0.650  0.187  0.960-   4 1.09
  17  0.029  0.522  0.188-   1 1.06
  18  0.471  0.478  0.688-   2 1.06
  19  0.971  0.022  0.312-   3 1.06
  20  0.529  0.978  0.812-   4 1.06
  21  0.184  0.683  0.027-   1 1.07
  22  0.316  0.317  0.527-   2 1.07
  23  0.816  0.183  0.472-   3 1.07
  24  0.684  0.817  0.973-   4 1.07
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.6410999298
 B/A-ratio  =     1.0499234981
 C/A-ratio  =     1.9105599742
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -4.6410999298,   0.0000000000)
 A2 = (  -4.8727998734,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -8.8670997620)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is D_2 .


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is D_2 .


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic                               

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
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.333333  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.068407  0.000000  0.000000      2.000000
  0.000000  0.071822  0.000000      2.000000
  0.068407  0.071822  0.000000      4.000000
  0.000000  0.000000  0.056388      1.000000
  0.068407  0.000000  0.056388      2.000000
  0.000000  0.071822  0.056388      2.000000
  0.068407  0.071822  0.056388      4.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     18 k-points in 1st BZ
 the following     18 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.05555556   1 t-inv F
  0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000  0.333333  0.000000    0.05555556   3 t-inv F
  0.333333  0.333333  0.000000    0.05555556   4 t-inv F
  0.000000  0.000000  0.500000    0.05555556   5 t-inv F
  0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000  0.333333  0.500000    0.05555556   7 t-inv F
  0.333333  0.333333  0.500000    0.05555556   8 t-inv F
 -0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000 -0.333333  0.000000    0.05555556   3 t-inv F
 -0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
  0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000 -0.333333  0.500000    0.05555556   7 t-inv F
 -0.333333 -0.333333  0.500000    0.05555556   8 t-inv F
  0.333333 -0.333333 -0.500000    0.05555556   8 t-inv F
 -0.333333  0.333333 -0.500000    0.05555556   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =     18   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 115200
   max r-space proj   IRMAX =   1567   max aug-charges    IRDMAX=   3657
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   72
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  144
   support grid    NGXF=    80 NGYF=   80 NGZF=  144
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 14.33, 13.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 28.66, 27.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    40 NGY =   38 NGZ =   72
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

 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  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  = 1100.0 eV  80.85 Ry    8.99 a.u.  13.18 12.55 23.98*2*pi/ulx,y,z
   ENINI  = 1100.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-06   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
 Ionic relaxation
   EDIFFG = 0.1E-05   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    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   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.543E-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 =  12.01 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      56.0000    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 =     0;   SIGMA  =   0.02  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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.52E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.36        56.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.070066  2.022131 15.579226  1.145041
  Thomas-Fermi vector in A             =   2.205764
 
 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       =      0    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
   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=normal    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
   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    =    1.0000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =   -1.0000 spherical cutoff for potential kernel
   ALDAX   =    0.0000 LDA exchange part
   AGGAX   =    0.0000 GGA exchange part
   ALDAC   =    0.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   NBANDSGWLOW=     1    first orbital included in HF term
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
 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
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 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



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


 Static calculation
 charge density and potential will be updated during run
 non-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           20
 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  =   0.02


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


  energy-cutoff  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.00000000       0.056
   0.06840694  0.00000000  0.00000000       0.111
   0.00000000  0.07182205  0.00000000       0.111
   0.06840694  0.07182205  0.00000000       0.222
   0.00000000  0.00000000  0.05638822       0.056
   0.06840694  0.00000000  0.05638822       0.111
   0.00000000  0.07182205  0.05638822       0.111
   0.06840694  0.07182205  0.05638822       0.222
 
 k-points in reciprocal lattice and weights: Automatic                               
   0.00000000  0.00000000  0.00000000       0.056
   0.33333333  0.00000000  0.00000000       0.111
   0.00000000  0.33333333  0.00000000       0.111
   0.33333333  0.33333333  0.00000000       0.222
   0.00000000  0.00000000  0.50000000       0.056
   0.33333333  0.00000000  0.50000000       0.111
   0.00000000  0.33333333  0.50000000       0.111
   0.33333333  0.33333333  0.50000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.18470000  0.50739998  0.10550000
   0.31529999  0.49260002  0.60549998
   0.81529999  0.00739998  0.39450002
   0.68470001  0.99260002  0.89450002
   0.44499999  0.47499999  0.17209999
   0.05500001  0.52499998  0.67210001
   0.55500001  0.97500002  0.32789999
   0.94499999  0.02500001  0.82789999
   0.49399999  0.65329999  0.23160000
   0.00600001  0.34670001  0.73159999
   0.50600004  0.15329999  0.26840001
   0.99399996  0.84670001  0.76840001
   0.15040000  0.31259999  0.03970000
   0.34960002  0.68739998  0.53970003
   0.84960002  0.81260002  0.46030000
   0.65039998  0.18740001  0.96029997
   0.02890000  0.52170003  0.18820000
   0.47110000  0.47829997  0.68820000
   0.97109997  0.02170002  0.31180000
   0.52890003  0.97829998  0.81180000
   0.18369999  0.68280000  0.02750000
   0.31630000  0.31720000  0.52749997
   0.81630004  0.18279999  0.47250000
   0.68369996  0.81720001  0.97250003
 
 position of ions in cartesian coordinates  (Angst):
   0.90000612  2.35489399  0.93547901
   1.53639374  2.28620594  5.36902876
   3.97279368  0.03434403  3.49807101
   3.33640613  4.60675590  7.93162089
   2.16839591  2.20452244  1.52602781
   0.26800403  2.43657735  5.95957782
   2.70440396  4.52507254  2.90752194
   4.60479585  0.11602753  7.34107182
   2.40716308  3.03203052  2.05362031
   0.02923686  1.60906941  6.48717007
   2.46563694  0.71148056  2.37992969
   4.84356287  3.92961937  6.81347957
   0.73286909  1.45080778  0.35202387
   1.70353092  3.19029201  4.78557402
   4.13993086  3.77135788  4.08152601
   3.16926895  0.86974219  8.51507563
   0.14082391  2.42126195  1.66878815
   2.29557603  2.21983798  6.10233803
   4.73197583  0.10071198  2.76476173
   2.57722398  4.54038795  7.19831161
   0.89513331  3.16894301  0.24384524
   1.54126662  1.47215692  4.67739489
   3.97766671  0.84839304  4.18970460
   3.33153310  3.79270689  8.62325475
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16617
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   16612
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   16617
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   16607
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   16632
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   16630
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   16588
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   16612

 maximum and minimum number of plane-waves per node :     16632    16588

 maximum number of plane-waves:     16632
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   12   IZMAX=   23
   IXMIN=  -13   IYMIN=  -12   IZMIN=  -24

 WARNING: aliasing errors must be expected set NGX to  54 to avoid them
 WARNING: aliasing errors must be expected set NGY to  50 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  96 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)

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   4400.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4400.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4400.0
 Maximum index for augmentation-charges in exchange          807
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    70115. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       8848. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      19611. kBytes
 
     INWAV:  cpu time    0.3609: real time    0.3624
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 25   NGZ = 47
  (NGX  = 80   NGY  = 80   NGZ  =144)
  gives a total of  31725 points

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


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


 Maximum index for non-local projection operator         1483
 Maximum index for augmentation-charges          269 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.303
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 2x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0017


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


    POTLOK:  cpu time    0.0360: real time    0.0370
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   92.1320: real time   92.0744
    CORREC:  cpu time   92.1810: real time   92.1249
    CHARGE:  cpu time    0.0780: real time    0.0773
    --------------------------------------------
      LOOP:  cpu time  184.8209: real time  184.7077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169861E+03  (-0.1262229E+01)
 number of electron      55.9999996 magnetization 
 augmentation part        0.4102117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.30017134
  -exchange      EXHF   =       670.38556153
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2635.92636975    -2638.70773391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.64854921
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -216.98607024 eV

  energy without entropy =     -216.98607024  energy(sigma->0) =     -216.98607024
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   92.0560: real time   91.9947
    CORREC:  cpu time   92.1640: real time   92.0991
    CHARGE:  cpu time    0.0780: real time    0.0772
    --------------------------------------------
      LOOP:  cpu time  184.7199: real time  184.5950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261427E+01  (-0.5294211E+00)
 number of electron      55.9999996 magnetization 
 augmentation part        0.4153389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.19456680
  -exchange      EXHF   =       671.30004274
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2436.17197519    -2438.64010857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.24329296
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -218.24749747 eV

  energy without entropy =     -218.24749747  energy(sigma->0) =     -218.24749747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   92.0680: real time   92.0020
    CORREC:  cpu time   92.2090: real time   92.1428
    CHARGE:  cpu time    0.0780: real time    0.0777
    --------------------------------------------
      LOOP:  cpu time  184.7779: real time  184.6468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5242382E+00  (-0.4368742E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4624000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.50789633
  -exchange      EXHF   =       672.36054216
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.91708266    -2602.41003391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.48988317
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -218.77173565 eV

  energy without entropy =     -218.77173565  energy(sigma->0) =     -218.77173565
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3864
    TRIAL :  cpu time   92.0370: real time   91.9710
    CORREC:  cpu time   92.2420: real time   92.1737
    CHARGE:  cpu time    0.0780: real time    0.0773
    --------------------------------------------
      LOOP:  cpu time  184.7799: real time  184.6463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4477304E+00  (-0.7455364E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4658156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.09254667
  -exchange      EXHF   =       675.41000824
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.18137551    -2598.80331225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.27344379
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.21946603 eV

  energy without entropy =     -219.21946603  energy(sigma->0) =     -219.21946603
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3879: real time    0.3867
    TRIAL :  cpu time   92.0550: real time   91.9870
    CORREC:  cpu time   92.2600: real time   92.1923
    CHARGE:  cpu time    0.0780: real time    0.0778
    --------------------------------------------
      LOOP:  cpu time  184.8169: real time  184.6818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7423722E-01  (-0.7891986E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4680788 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.03050055
  -exchange      EXHF   =       675.81650183
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2567.43495752    -2570.06460883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.80850615
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.29370325 eV

  energy without entropy =     -219.29370325  energy(sigma->0) =     -219.29370325
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time   92.0910: real time   92.0243
    CORREC:  cpu time   92.3030: real time   92.2366
    CHARGE:  cpu time    0.0770: real time    0.0774
    --------------------------------------------
      LOOP:  cpu time  184.8959: real time  184.7628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7913008E-01  (-0.1937721E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4712480 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.19022140
  -exchange      EXHF   =       676.12313421
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2571.75256394    -2574.38004893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.03671408
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37283333 eV

  energy without entropy =     -219.37283333  energy(sigma->0) =     -219.37283333
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0360: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   92.1390: real time   92.0709
    CORREC:  cpu time   92.2230: real time   92.1560
    CHARGE:  cpu time    0.0770: real time    0.0774
    --------------------------------------------
      LOOP:  cpu time  184.8619: real time  184.7285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940348E-01  (-0.2529810E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4724252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.92347483
  -exchange      EXHF   =       676.54077153
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.47733796    -2599.11453740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.73078700
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39223681 eV

  energy without entropy =     -219.39223681  energy(sigma->0) =     -219.39223681
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0340: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   92.0930: real time   92.0257
    CORREC:  cpu time   92.2870: real time   92.2229
    CHARGE:  cpu time    0.0770: real time    0.0778
    --------------------------------------------
      LOOP:  cpu time  184.8809: real time  184.7505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2530276E-01  (-0.5567352E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4732212 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.05193309
  -exchange      EXHF   =       677.32094575
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.12440510    -2597.77212180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.39728846
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41753957 eV

  energy without entropy =     -219.41753957  energy(sigma->0) =     -219.41753957
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time   92.1070: real time   92.0393
    CORREC:  cpu time   92.2860: real time   92.2211
    CHARGE:  cpu time    0.0780: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  184.8929: real time  184.7625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5568406E-02  (-0.5138086E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4758889 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.11477027
  -exchange      EXHF   =       677.38967416
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2588.70856552    -2591.35917613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.40585419
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42310798 eV

  energy without entropy =     -219.42310798  energy(sigma->0) =     -219.42310798
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0340: real time    0.0356
    SETDIJ:  cpu time    0.3879: real time    0.3862
    TRIAL :  cpu time   92.0970: real time   92.0296
    CORREC:  cpu time   92.2720: real time   92.2071
    CHARGE:  cpu time    0.0780: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  184.8709: real time  184.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5136470E-02  (-0.1448565E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4776520 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77839688
  -exchange      EXHF   =       677.37222683
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.63628499    -2594.29293819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72387414
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42824445 eV

  energy without entropy =     -219.42824445  energy(sigma->0) =     -219.42824445
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0360: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1300: real time   92.0649
    CORREC:  cpu time   92.2780: real time   92.2128
    CHARGE:  cpu time    0.0780: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  184.9079: real time  184.7793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1447016E-02  (-0.1413732E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4793938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.70943841
  -exchange      EXHF   =       677.36928619
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.80975408    -2599.47016036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78758590
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42969147 eV

  energy without entropy =     -219.42969147  energy(sigma->0) =     -219.42969147
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   92.1210: real time   92.0545
    CORREC:  cpu time   92.2550: real time   92.1897
    CHARGE:  cpu time    0.0770: real time    0.0774
    --------------------------------------------
      LOOP:  cpu time  184.8769: real time  184.7456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414046E-02  (-0.4937270E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4797119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74208616
  -exchange      EXHF   =       677.38978607
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.29490196    -2601.95920262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77295769
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43110551 eV

  energy without entropy =     -219.43110551  energy(sigma->0) =     -219.43110551
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0360: real time    0.0356
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   92.1670: real time   92.0998
    CORREC:  cpu time   92.2930: real time   92.2273
    CHARGE:  cpu time    0.0780: real time    0.0781
    --------------------------------------------
      LOOP:  cpu time  184.9609: real time  184.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4931625E-03  (-0.3255220E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4799537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79145090
  -exchange      EXHF   =       677.40632937
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.72519871    -2600.39049896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73962983
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43159867 eV

  energy without entropy =     -219.43159867  energy(sigma->0) =     -219.43159867
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0360: real time    0.0356
    SETDIJ:  cpu time    0.3859: real time    0.3865
    TRIAL :  cpu time   92.1020: real time   92.0361
    CORREC:  cpu time   92.3250: real time   92.2585
    CHARGE:  cpu time    0.0780: real time    0.0773
    --------------------------------------------
      LOOP:  cpu time  184.9269: real time  184.7961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3255339E-03  (-0.2400894E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4806433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.84778515
  -exchange      EXHF   =       677.42055407
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.99583890    -2599.66221669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69676828
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43192421 eV

  energy without entropy =     -219.43192421  energy(sigma->0) =     -219.43192421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   92.1560: real time   92.0884
    CORREC:  cpu time   92.2580: real time   92.1928
    CHARGE:  cpu time    0.0780: real time    0.0778
    --------------------------------------------
      LOOP:  cpu time  184.9139: real time  184.7830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2399753E-03  (-0.1147217E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4811714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.87813207
  -exchange      EXHF   =       677.42524522
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.76570848    -2602.43409926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66933947
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43216418 eV

  energy without entropy =     -219.43216418  energy(sigma->0) =     -219.43216418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   92.1400: real time   92.0723
    CORREC:  cpu time   92.2440: real time   92.1759
    CHARGE:  cpu time    0.0770: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  184.8849: real time  184.7492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147246E-03  (-0.1085265E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4815974 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.85928977
  -exchange      EXHF   =       677.42062534
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2602.00709679    -2604.67692751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.68223669
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43227891 eV

  energy without entropy =     -219.43227891  energy(sigma->0) =     -219.43227891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1280: real time   92.0597
    CORREC:  cpu time   92.2550: real time   92.1872
    CHARGE:  cpu time    0.0780: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  184.8849: real time  184.7485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1085102E-03  (-0.6754244E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4820165 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80298109
  -exchange      EXHF   =       677.41099547
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2602.81096582    -2605.48205116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72776940
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43238742 eV

  energy without entropy =     -219.43238742  energy(sigma->0) =     -219.43238742
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time   92.0790: real time   92.0096
    CORREC:  cpu time   92.2370: real time   92.1684
    CHARGE:  cpu time    0.0780: real time    0.0775
    --------------------------------------------
      LOOP:  cpu time  184.8169: real time  184.6794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6756266E-04  (-0.5443171E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4827083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76852660
  -exchange      EXHF   =       677.40535907
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2603.35080827    -2606.02300672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75554195
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43245498 eV

  energy without entropy =     -219.43245498  energy(sigma->0) =     -219.43245498
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1200: real time   92.0530
    CORREC:  cpu time   92.2310: real time   92.1662
    CHARGE:  cpu time    0.0630: real time    0.0634
    --------------------------------------------
      LOOP:  cpu time  184.8379: real time  184.9822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5443460E-04  (-0.4033434E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4833390 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75695544
  -exchange      EXHF   =       677.40268064
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2605.06299689    -2607.73682408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76286036
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43250942 eV

  energy without entropy =     -219.43250942  energy(sigma->0) =     -219.43250942
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   92.1160: real time   92.0498
    CORREC:  cpu time   92.2590: real time   92.1926
    CHARGE:  cpu time    0.0780: real time    0.0783
    --------------------------------------------
      LOOP:  cpu time  184.8759: real time  184.7439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4034080E-04  (-0.2727104E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4837709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75351120
  -exchange      EXHF   =       677.40121778
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2606.68900505    -2609.36426660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76344772
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43254976 eV

  energy without entropy =     -219.43254976  energy(sigma->0) =     -219.43254976
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0355
    SETDIJ:  cpu time    0.3879: real time    0.3861
    TRIAL :  cpu time   92.1460: real time   92.0785
    CORREC:  cpu time   92.2910: real time   92.2248
    CHARGE:  cpu time    0.0770: real time    0.0773
    --------------------------------------------
      LOOP:  cpu time  184.9379: real time  184.8049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2727365E-04  (-0.2190525E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4841424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74634303
  -exchange      EXHF   =       677.39914892
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2607.80991915    -2610.48614190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76761311
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43257703 eV

  energy without entropy =     -219.43257703  energy(sigma->0) =     -219.43257703
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1380: real time   92.0692
    CORREC:  cpu time   92.2630: real time   92.1977
    CHARGE:  cpu time    0.0780: real time    0.0778
    --------------------------------------------
      LOOP:  cpu time  184.9019: real time  184.7687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2190624E-04  (-0.1679433E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4844367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73408416
  -exchange      EXHF   =       677.39573989
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2609.05898017    -2611.73600887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77567891
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43259894 eV

  energy without entropy =     -219.43259894  energy(sigma->0) =     -219.43259894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   92.1430: real time   92.0735
    CORREC:  cpu time   92.2530: real time   92.1863
    CHARGE:  cpu time    0.0770: real time    0.0773
    --------------------------------------------
      LOOP:  cpu time  184.8969: real time  184.7612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679296E-04  (-0.1035929E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4846511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72250000
  -exchange      EXHF   =       677.39235272
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2610.19280143    -2612.87045811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78326470
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43261573 eV

  energy without entropy =     -219.43261573  energy(sigma->0) =     -219.43261573
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   92.1260: real time   92.0594
    CORREC:  cpu time   92.2970: real time   92.2298
    CHARGE:  cpu time    0.0770: real time    0.0775
    --------------------------------------------
      LOOP:  cpu time  184.9249: real time  184.7907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034123E-04  (-0.9147766E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4849081 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71964621
  -exchange      EXHF   =       677.39079921
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2611.01129714    -2613.68940758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78412157
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43262607 eV

  energy without entropy =     -219.43262607  energy(sigma->0) =     -219.43262607
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1540: real time   92.0870
    CORREC:  cpu time   92.2970: real time   92.2309
    CHARGE:  cpu time    0.0770: real time    0.0771
    --------------------------------------------
      LOOP:  cpu time  184.9509: real time  184.8192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9159977E-05  (-0.5866585E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4850873 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72564140
  -exchange      EXHF   =       677.39064700
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2612.02575051    -2614.70439609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77744818
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43263523 eV

  energy without entropy =     -219.43263523  energy(sigma->0) =     -219.43263523
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time   92.1620: real time   92.3752
    CORREC:  cpu time   92.3070: real time   92.2410
    CHARGE:  cpu time    0.0770: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  184.9699: real time  185.1181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5853067E-05  (-0.3861099E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4852060 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73345095
  -exchange      EXHF   =       677.39130329
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2612.73620155    -2615.41520596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76994193
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43264108 eV

  energy without entropy =     -219.43264108  energy(sigma->0) =     -219.43264108
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time   92.1300: real time   92.0632
    CORREC:  cpu time   92.2780: real time   92.2131
    CHARGE:  cpu time    0.0770: real time    0.0775
    --------------------------------------------
      LOOP:  cpu time  184.9099: real time  184.7781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3867553E-05  (-0.3103592E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4853098 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74009021
  -exchange      EXHF   =       677.39212141
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2613.27754067    -2615.95675547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76391428
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43264495 eV

  energy without entropy =     -219.43264495  energy(sigma->0) =     -219.43264495
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   92.1080: real time   92.0400
    CORREC:  cpu time   92.2380: real time   92.1721
    CHARGE:  cpu time    0.0780: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  184.8459: real time  184.7139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3118540E-05  (-0.1922381E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4853691 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74505631
  -exchange      EXHF   =       677.39271381
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2613.86982359    -2616.54919561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75938648
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43264807 eV

  energy without entropy =     -219.43264807  energy(sigma->0) =     -219.43264807
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time   92.0810: real time   92.0132
    CORREC:  cpu time   92.3020: real time   92.2343
    CHARGE:  cpu time    0.0780: real time    0.0777
    --------------------------------------------
      LOOP:  cpu time  184.8849: real time  184.7498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1925520E-05  (-0.1369776E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4853976 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74688712
  -exchange      EXHF   =       677.39289534
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.27618754    -2616.95562184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75767684
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265000 eV

  energy without entropy =     -219.43265000  energy(sigma->0) =     -219.43265000
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1300: real time   92.0620
    CORREC:  cpu time   92.3170: real time   92.2525
    CHARGE:  cpu time    0.0780: real time    0.0785
    --------------------------------------------
      LOOP:  cpu time  184.9479: real time  184.8170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370015E-05  (-0.9233092E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74684457
  -exchange      EXHF   =       677.39288549
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.49889746    -2617.17832325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75771943
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265137 eV

  energy without entropy =     -219.43265137  energy(sigma->0) =     -219.43265137
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   92.1670: real time   92.1003
    CORREC:  cpu time   92.3530: real time   92.2882
    CHARGE:  cpu time    0.0780: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  185.0219: real time  184.8900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9133953E-06  (-0.7138167E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74686610
  -exchange      EXHF   =       677.39283592
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.73026417    -2617.40968967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75764953
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265228 eV

  energy without entropy =     -219.43265228  energy(sigma->0) =     -219.43265228
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1140: real time   92.0434
    CORREC:  cpu time   92.2890: real time   92.2219
    CHARGE:  cpu time    0.0630: real time    0.0635
    --------------------------------------------
      LOOP:  cpu time  184.8889: real time  184.9973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7117974E-06  (-0.4089181E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74727561
  -exchange      EXHF   =       677.39284135
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.97081575    -2617.65023776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75724966
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265299 eV

  energy without entropy =     -219.43265299  energy(sigma->0) =     -219.43265299
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   92.1240: real time   92.0568
    CORREC:  cpu time   92.3150: real time   92.2480
    CHARGE:  cpu time    0.0780: real time    0.0778
    --------------------------------------------
      LOOP:  cpu time  184.9409: real time  184.8059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4119495E-06  (-0.4052614E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74729628
  -exchange      EXHF   =       677.39288058
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.96111298    -2617.64051266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75729095
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265340 eV

  energy without entropy =     -219.43265340  energy(sigma->0) =     -219.43265340
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1930: real time   92.1236
    CORREC:  cpu time   92.3320: real time   92.2648
    CHARGE:  cpu time    0.0780: real time    0.0776
    --------------------------------------------
      LOOP:  cpu time  185.0249: real time  184.8902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3851087E-06  (-0.2822353E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854457 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74731482
  -exchange      EXHF   =       677.39285867
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.05647229    -2617.73584608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75727677
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265379 eV

  energy without entropy =     -219.43265379  energy(sigma->0) =     -219.43265379
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   92.1300: real time   92.0619
    CORREC:  cpu time   92.3660: real time   92.2995
    CHARGE:  cpu time    0.0770: real time    0.0771
    --------------------------------------------
      LOOP:  cpu time  184.9949: real time  184.8628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2831616E-06  (-0.2516432E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854425 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74676631
  -exchange      EXHF   =       677.39281793
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.06683245    -2617.74614961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75784146
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265407 eV

  energy without entropy =     -219.43265407  energy(sigma->0) =     -219.43265407
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   92.1730: real time   92.1044
    CORREC:  cpu time   92.3430: real time   92.2747
    CHARGE:  cpu time    0.0770: real time    0.0774
    --------------------------------------------
      LOOP:  cpu time  185.0159: real time  184.8863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2415104E-06  (-0.3051706E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854352 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74590459
  -exchange      EXHF   =       677.39267733
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.11438807    -2617.79366052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75860753
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265431 eV

  energy without entropy =     -219.43265431  energy(sigma->0) =     -219.43265431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3879: real time    0.3868
    TRIAL :  cpu time   92.1420: real time   92.0739
    CORREC:  cpu time   92.3620: real time   92.2962
    CHARGE:  cpu time    0.0780: real time    0.0779
    --------------------------------------------
      LOOP:  cpu time  185.0069: real time  184.8727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3054161E-06  (-0.1722757E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74424338
  -exchange      EXHF   =       677.39239794
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.17908931    -2617.85829175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76005967
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265462 eV

  energy without entropy =     -219.43265462  energy(sigma->0) =     -219.43265462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1630: real time   92.0948
    CORREC:  cpu time   92.3280: real time   92.2617
    CHARGE:  cpu time    0.0780: real time    0.0777
    --------------------------------------------
      LOOP:  cpu time  184.9919: real time  184.8581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712492E-06  (-0.1136461E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74324618
  -exchange      EXHF   =       677.39223971
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.21144965    -2617.89059963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76095127
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265479 eV

  energy without entropy =     -219.43265479  energy(sigma->0) =     -219.43265479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0356
    SETDIJ:  cpu time    0.3869: real time    0.3864
    TRIAL :  cpu time   92.1110: real time   92.2989
    CORREC:  cpu time   92.3520: real time   92.2853
    CHARGE:  cpu time    0.0780: real time    0.0777
    --------------------------------------------
      LOOP:  cpu time  184.9649: real time  185.0858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102010E-06  (-0.1183190E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74295592
  -exchange      EXHF   =       677.39216419
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.27629580    -2617.95541684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76119505
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265490 eV

  energy without entropy =     -219.43265490  energy(sigma->0) =     -219.43265490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   92.1550: real time   92.0902
    CORREC:  cpu time   92.3470: real time   92.2804
    CHARGE:  cpu time    0.0780: real time    0.0773
    --------------------------------------------
      LOOP:  cpu time  185.0019: real time  184.8719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184674E-06  (-0.1020030E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854233 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74305085
  -exchange      EXHF   =       677.39217219
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.33064623    -2618.00973130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76114421
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265502 eV

  energy without entropy =     -219.43265502  energy(sigma->0) =     -219.43265502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0355
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   92.1730: real time   92.1058
    CORREC:  cpu time   92.3760: real time   92.3079
    CHARGE:  cpu time    0.0770: real time    0.0774
    --------------------------------------------
      LOOP:  cpu time  185.0479: real time  184.9153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9885935E-07  (-0.5301294E-07)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854238 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74348849
  -exchange      EXHF   =       677.39223564
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.39431311    -2618.07336277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76080555
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43265512 eV

  energy without entropy =     -219.43265512  energy(sigma->0) =     -219.43265512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5285


 average (electrostatic) potential at core
  the test charge radii are     0.5412  0.5586  0.5531
  (the norm of the test charge is              1.0000)
       1 -86.8823       2 -86.8823       3 -86.8823       4 -86.8823       5 -79.4194
       6 -79.4194       7 -79.4194       8 -79.4194       9 -20.6501      10 -20.6501
      11 -20.6501      12 -20.6501      13 -17.8602      14 -17.8602      15 -17.8602
      16 -17.8602      17 -18.0571      18 -18.0571      19 -18.0571      20 -18.0571
      21 -17.9976      22 -17.9976      23 -17.9976      24 -17.9976
 
 
 
 E-fermi :  -7.6592     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2617      2.00000
      2     -33.2059      2.00000
      3     -32.4854      2.00000
      4     -32.4407      2.00000
      5     -21.4016      2.00000
      6     -21.2116      2.00000
      7     -21.0180      2.00000
      8     -20.7533      2.00000
      9     -15.7417      2.00000
     10     -15.4442      2.00000
     11     -14.5118      2.00000
     12     -14.5079      2.00000
     13     -13.4516      2.00000
     14     -13.3718      2.00000
     15     -12.7647      2.00000
     16     -12.6936      2.00000
     17     -12.6291      2.00000
     18     -12.3259      2.00000
     19     -11.9291      2.00000
     20     -11.7012      2.00000
     21     -10.0377      2.00000
     22      -9.9231      2.00000
     23      -9.2630      2.00000
     24      -8.9866      2.00000
     25      -8.7485      2.00000
     26      -8.1686      2.00000
     27      -8.0679      2.00000
     28      -7.9678      2.00000
     29       8.0448      0.00000
     30       8.3244      0.00000
     31       8.9527      0.00000
     32       9.4559      0.00000
     33      10.5461      0.00000
     34      11.8911      0.00000
     35      12.3030      0.00000
     36      12.3428      0.00000
     37      12.3832      0.00000
     38      13.0585      0.00000
     39      13.5876      0.00000
     40      13.7848      0.00000
     41      13.8628      0.00000
     42      14.5404      0.00000
     43      14.5535      0.00000
     44      14.8202      0.00000
     45      15.4810      0.00000
     46      15.4892      0.00000
     47      15.5758      0.00000
     48      15.7197      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2350      2.00000
      2     -33.2068      2.00000
      3     -32.4741      2.00000
      4     -32.4521      2.00000
      5     -21.3650      2.00000
      6     -21.2701      2.00000
      7     -21.1664      2.00000
      8     -21.0507      2.00000
      9     -15.6320      2.00000
     10     -15.4869      2.00000
     11     -14.3577      2.00000
     12     -14.1825      2.00000
     13     -13.5316      2.00000
     14     -13.3686      2.00000
     15     -13.1653      2.00000
     16     -12.7484      2.00000
     17     -12.3577      2.00000
     18     -12.0735      2.00000
     19     -11.9790      2.00000
     20     -11.9158      2.00000
     21     -10.0204      2.00000
     22      -9.9343      2.00000
     23      -8.8157      2.00000
     24      -8.6677      2.00000
     25      -8.6386      2.00000
     26      -8.1939      2.00000
     27      -8.0805      2.00000
     28      -7.9408      2.00000
     29       7.7236      0.00000
     30       8.3980      0.00000
     31       8.8244      0.00000
     32       9.7287      0.00000
     33      10.0306      0.00000
     34      10.6113      0.00000
     35      11.0578      0.00000
     36      12.1697      0.00000
     37      12.2675      0.00000
     38      12.3958      0.00000
     39      13.3873      0.00000
     40      13.7548      0.00000
     41      14.4925      0.00000
     42      14.7044      0.00000
     43      14.7942      0.00000
     44      14.9753      0.00000
     45      15.2115      0.00000
     46      15.5589      0.00000
     47      16.1882      0.00000
     48      16.3643      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0632      2.00000
      2     -33.0278      2.00000
      3     -32.6673      2.00000
      4     -32.6528      2.00000
      5     -21.2144      2.00000
      6     -21.1618      2.00000
      7     -21.0764      2.00000
      8     -20.8884      2.00000
      9     -15.4980      2.00000
     10     -15.2155      2.00000
     11     -14.8965      2.00000
     12     -14.7989      2.00000
     13     -13.3276      2.00000
     14     -13.3110      2.00000
     15     -12.7774      2.00000
     16     -12.7502      2.00000
     17     -12.5336      2.00000
     18     -12.3859      2.00000
     19     -11.8168      2.00000
     20     -11.6998      2.00000
     21     -10.1955      2.00000
     22      -9.7227      2.00000
     23      -9.6702      2.00000
     24      -9.0729      2.00000
     25      -8.5163      2.00000
     26      -8.5042      2.00000
     27      -8.1839      2.00000
     28      -7.8776      2.00000
     29       8.8620      0.00000
     30       9.5553      0.00000
     31       9.5720      0.00000
     32      10.4834      0.00000
     33      11.0294      0.00000
     34      11.2930      0.00000
     35      11.5846      0.00000
     36      12.2534      0.00000
     37      12.6004      0.00000
     38      12.7385      0.00000
     39      13.1494      0.00000
     40      13.6440      0.00000
     41      13.7772      0.00000
     42      14.0541      0.00000
     43      14.3358      0.00000
     44      14.5799      0.00000
     45      14.9635      0.00000
     46      16.0195      0.00000
     47      16.0880      0.00000
     48      16.2192      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0442      2.00000
      2     -33.0264      2.00000
      3     -32.6599      2.00000
      4     -32.6527      2.00000
      5     -21.2561      2.00000
      6     -21.2476      2.00000
      7     -21.2084      2.00000
      8     -21.0913      2.00000
      9     -15.3378      2.00000
     10     -15.2255      2.00000
     11     -14.6284      2.00000
     12     -14.6128      2.00000
     13     -13.4517      2.00000
     14     -13.3897      2.00000
     15     -13.2181      2.00000
     16     -12.8843      2.00000
     17     -12.2660      2.00000
     18     -12.1424      2.00000
     19     -11.9021      2.00000
     20     -11.8692      2.00000
     21      -9.9180      2.00000
     22      -9.7512      2.00000
     23      -9.2324      2.00000
     24      -9.0520      2.00000
     25      -8.4095      2.00000
     26      -8.2967      2.00000
     27      -8.1390      2.00000
     28      -7.9026      2.00000
     29       8.7866      0.00000
     30       9.4245      0.00000
     31       9.5915      0.00000
     32      10.2122      0.00000
     33      10.5559      0.00000
     34      10.7735      0.00000
     35      10.8101      0.00000
     36      11.3969      0.00000
     37      12.3205      0.00000
     38      12.5007      0.00000
     39      12.9989      0.00000
     40      13.5000      0.00000
     41      13.9674      0.00000
     42      14.4889      0.00000
     43      14.7761      0.00000
     44      15.0160      0.00000
     45      15.5911      0.00000
     46      16.1899      0.00000
     47      16.4004      0.00000
     48      16.7492      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2346      2.00000
      2     -33.2346      2.00000
      3     -32.4622      2.00000
      4     -32.4622      2.00000
      5     -21.3380      2.00000
      6     -21.3380      2.00000
      7     -20.8537      2.00000
      8     -20.8537      2.00000
      9     -15.6077      2.00000
     10     -15.6077      2.00000
     11     -14.4955      2.00000
     12     -14.4955      2.00000
     13     -13.3987      2.00000
     14     -13.3987      2.00000
     15     -12.7860      2.00000
     16     -12.7860      2.00000
     17     -12.4301      2.00000
     18     -12.4301      2.00000
     19     -11.8350      2.00000
     20     -11.8350      2.00000
     21      -9.9690      2.00000
     22      -9.9690      2.00000
     23      -9.1546      2.00000
     24      -9.1546      2.00000
     25      -8.4231      2.00000
     26      -8.4231      2.00000
     27      -8.0215      2.00000
     28      -8.0215      2.00000
     29       8.2271      0.00000
     30       8.2271      0.00000
     31       9.2311      0.00000
     32       9.2311      0.00000
     33      11.0675      0.00000
     34      11.0675      0.00000
     35      12.3750      0.00000
     36      12.3750      0.00000
     37      12.7767      0.00000
     38      12.7767      0.00000
     39      13.3769      0.00000
     40      13.3769      0.00000
     41      13.9445      0.00000
     42      13.9445      0.00000
     43      14.1041      0.00000
     44      14.1041      0.00000
     45      16.0425      0.00000
     46      16.0536      0.00000
     47      16.3448      0.00000
     48      16.3468      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2211      2.00000
      2     -33.2211      2.00000
      3     -32.4630      2.00000
      4     -32.4630      2.00000
      5     -21.3311      2.00000
      6     -21.3311      2.00000
      7     -21.0947      2.00000
      8     -21.0947      2.00000
      9     -15.5645      2.00000
     10     -15.5645      2.00000
     11     -14.2627      2.00000
     12     -14.2627      2.00000
     13     -13.4877      2.00000
     14     -13.4877      2.00000
     15     -12.9297      2.00000
     16     -12.9297      2.00000
     17     -12.2363      2.00000
     18     -12.2363      2.00000
     19     -11.9270      2.00000
     20     -11.9270      2.00000
     21      -9.9706      2.00000
     22      -9.9706      2.00000
     23      -8.7637      2.00000
     24      -8.7637      2.00000
     25      -8.4014      2.00000
     26      -8.4014      2.00000
     27      -8.0053      2.00000
     28      -8.0053      2.00000
     29       8.2544      0.00000
     30       8.2544      0.00000
     31       8.9711      0.00000
     32       8.9711      0.00000
     33      10.2269      0.00000
     34      10.2269      0.00000
     35      11.7960      0.00000
     36      11.7960      0.00000
     37      12.3332      0.00000
     38      12.3332      0.00000
     39      13.6095      0.00000
     40      13.6095      0.00000
     41      14.5040      0.00000
     42      14.5040      0.00000
     43      14.6287      0.00000
     44      14.6287      0.00000
     45      15.1707      0.00000
     46      15.1707      0.00000
     47      16.5537      0.00000
     48      16.5542      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0460      2.00000
      2     -33.0460      2.00000
      3     -32.6596      2.00000
      4     -32.6596      2.00000
      5     -21.2061      2.00000
      6     -21.2061      2.00000
      7     -20.9646      2.00000
      8     -20.9646      2.00000
      9     -15.3718      2.00000
     10     -15.3718      2.00000
     11     -14.8342      2.00000
     12     -14.8342      2.00000
     13     -13.3359      2.00000
     14     -13.3359      2.00000
     15     -12.7333      2.00000
     16     -12.7333      2.00000
     17     -12.4515      2.00000
     18     -12.4515      2.00000
     19     -11.7828      2.00000
     20     -11.7828      2.00000
     21     -10.0364      2.00000
     22     -10.0364      2.00000
     23      -9.3154      2.00000
     24      -9.3154      2.00000
     25      -8.5297      2.00000
     26      -8.5297      2.00000
     27      -7.9854      2.00000
     28      -7.9854      2.00000
     29       9.2118      0.00000
     30       9.2118      0.00000
     31      10.1259      0.00000
     32      10.1259      0.00000
     33      11.0212      0.00000
     34      11.0212      0.00000
     35      11.8824      0.00000
     36      11.8824      0.00000
     37      12.4964      0.00000
     38      12.4964      0.00000
     39      13.1755      0.00000
     40      13.1755      0.00000
     41      14.1100      0.00000
     42      14.1100      0.00000
     43      14.6339      0.00000
     44      14.6339      0.00000
     45      15.3812      0.00000
     46      15.3819      0.00000
     47      16.1976      0.00000
     48      16.2227      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0354      2.00000
      2     -33.0354      2.00000
      3     -32.6561      2.00000
      4     -32.6561      2.00000
      5     -21.2596      2.00000
      6     -21.2596      2.00000
      7     -21.1426      2.00000
      8     -21.1426      2.00000
      9     -15.2651      2.00000
     10     -15.2651      2.00000
     11     -14.6456      2.00000
     12     -14.6456      2.00000
     13     -13.3889      2.00000
     14     -13.3889      2.00000
     15     -13.0929      2.00000
     16     -13.0929      2.00000
     17     -12.1773      2.00000
     18     -12.1773      2.00000
     19     -11.9009      2.00000
     20     -11.9009      2.00000
     21      -9.8347      2.00000
     22      -9.8347      2.00000
     23      -9.1462      2.00000
     24      -9.1462      2.00000
     25      -8.3330      2.00000
     26      -8.3330      2.00000
     27      -8.0295      2.00000
     28      -8.0295      2.00000
     29       9.1911      0.00000
     30       9.1911      0.00000
     31      10.0091      0.00000
     32      10.0091      0.00000
     33      10.3752      0.00000
     34      10.3752      0.00000
     35      11.1146      0.00000
     36      11.1146      0.00000
     37      12.3138      0.00000
     38      12.3138      0.00000
     39      12.9833      0.00000
     40      12.9833      0.00000
     41      14.7370      0.00000
     42      14.7370      0.00000
     43      15.2094      0.00000
     44      15.2094      0.00000
     45      15.5746      0.00000
     46      15.5746      0.00000
     47      16.3637      0.00000
     48      16.3637      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
  9.928   0.012  -0.065  -0.001   0.006   0.013  -0.000   0.003
  0.012  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.065   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.704   0.000   0.000  -1.311  -0.001
  0.006   0.001   0.001   0.000  -3.705  -0.002  -0.001  -1.307
  0.013   0.002   0.001   0.000  -0.002  -3.707  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.031   0.000
  0.003  -0.001  -0.000  -0.001  -1.307   0.009   0.000  28.028
  0.006  -0.002  -0.000  -0.001   0.009  -1.293   0.001  -0.007
 -0.000  -0.000  -0.000   1.022   0.000   0.001 -19.398  -0.000
 -0.000   0.001   0.000   0.000   1.019  -0.005  -0.000 -19.395
 -0.000   0.002   0.000   0.001  -0.005   1.011  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.013  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.000   0.001   0.020
  0.005   0.001   0.001   0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.356   0.067   0.239   0.018  -0.049  -0.117   0.000  -0.001  -0.003  -0.000  -0.000  -0.001   0.001  -0.002   0.003  -0.006
  0.067   0.004   0.011   0.001  -0.007  -0.013  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.239   0.011   0.058  -0.010   0.036   0.072  -0.001   0.003   0.006  -0.000   0.001   0.002  -0.001  -0.000  -0.001   0.004
  0.018   0.001  -0.010   1.135   0.007   0.020   0.053  -0.001   0.000   0.017  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.049  -0.007   0.036   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.018   0.000  -0.009   0.007   0.000  -0.016
 -0.117  -0.013   0.072   0.020  -0.141   0.863   0.000  -0.002   0.051  -0.000   0.000   0.019  -0.003  -0.009  -0.013   0.047
  0.000  -0.000  -0.001   0.053  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001  -0.000   0.003  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003  -0.000   0.006   0.000  -0.002   0.051  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000  -0.000   0.001  -0.000   0.018   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001   0.000  -0.001  -0.008  -0.009  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.049   0.007  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003   0.000  -0.001   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006  -0.001   0.004  -0.009  -0.016   0.047  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002  -0.000   0.004   0.002   0.048   0.015   0.000   0.002   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001   0.000
 -0.000   0.000   0.001   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001  -0.000   0.001  -0.005   0.001   0.008  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002   0.000  -0.003   0.006   0.011  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001   0.000  -0.004  -0.001  -0.032  -0.010  -0.000  -0.002  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time    0.0080: real time    0.0075
    FORHF :  cpu time  128.7684: real time  128.6710
    FORNL :  cpu time    0.2330: real time    0.2330
    FORCOR:  cpu time    0.4179: real time    0.4185
    OFIELD:  cpu time    0.0020: real time    0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.933E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.730E+01 -.134E+01 0.302E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.730E+01 0.134E+01 0.302E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.730E+01 -.134E+01 -.302E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.730E+01 0.134E+01 -.302E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.282E+02 0.481E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.282E+02 0.481E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.282E+02 -.481E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.282E+02 -.481E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.496E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.400E-01 -.472E+01 0.419E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.400E-01 0.472E+01 0.419E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.400E-01 -.472E+01 -.419E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.400E-01 0.472E+01 -.419E+01
 -----------------------------------------------------------------------------------------------
   -.139E-03 -.417E-04 -.220E-03   0.284E-13 -.284E-13 0.355E-13   -.444E-14 -.266E-14 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.586779     -1.026563     -1.312053
      1.53639      2.28621      5.36903         0.586779      1.026563     -1.312053
      3.97279      0.03434      3.49807         0.586779     -1.026563      1.312053
      3.33641      4.60676      7.93162        -0.586779      1.026563      1.312053
      2.16840      2.20452      1.52603         6.230415     -4.317941      0.414746
      0.26800      2.43658      5.95958        -6.230415      4.317941      0.414746
      2.70440      4.52507      2.90752        -6.230415     -4.317941     -0.414746
      4.60480      0.11603      7.34107         6.230415      4.317941     -0.414746
      2.40716      3.03203      2.05362        -0.717188     -1.971643     -1.332010
      0.02924      1.60907      6.48717         0.717188      1.971643     -1.332010
      2.46564      0.71148      2.37993         0.717188     -1.971643      1.332010
      4.84356      3.92962      6.81348        -0.717188      1.971643      1.332010
      0.73287      1.45081      0.35202        -0.096346      0.311492      0.210351
      1.70353      3.19029      4.78557         0.096346     -0.311492      0.210351
      4.13993      3.77136      4.08153         0.096346      0.311492     -0.210351
      3.16927      0.86974      8.51508        -0.096346     -0.311492     -0.210351
      0.14082      2.42126      1.66879        -0.623909      0.344298      0.454176
      2.29558      2.21984      6.10234         0.623909     -0.344298      0.454176
      4.73198      0.10071      2.76476         0.623909      0.344298     -0.454176
      2.57722      4.54039      7.19831        -0.623909     -0.344298     -0.454176
      0.89513      3.16894      0.24385        -0.194475      0.510223      0.000173
      1.54127      1.47216      4.67739         0.194475     -0.510223      0.000173
      3.97767      0.84839      4.18970         0.194475      0.510223     -0.000173
      3.33153      3.79271      8.62325        -0.194475     -0.510223     -0.000173
 -----------------------------------------------------------------------------------
    total drift:                               -0.000139     -0.000042     -0.000220


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.43265512 eV

  energy  without entropy=     -219.43265512  energy(sigma->0) =     -219.43265512
 


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


    POTLOK:  cpu time    0.4229: real time    0.4229


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


 writing wavefunctions
     LOOP+:  cpu time 7712.6795: real time 7708.2417
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    71135. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       9868. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      19611. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7715.771
                            User time (sec):     7709.545
                          System time (sec):        6.226
                         Elapsed time (sec):     7711.427
  
                   Maximum memory used (kb):      215648.
                   Average memory used (kb):           0.
  
                          Minor page faults:        59570
                          Major page faults:            0
                 Voluntary context switches:          772
 
 PROFILE, used timers:     192
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         7711.428910                                1   1
    2      rspher_all                            0.015161                              3   2
    3      brgrid                                0.000128                              1   2
    4      fft3d_mpi                             1.073103                           1082   2
    5        fftbas_plan_mpi                       0.982111                         1082   3
    6          dfftw_execute                         0.349336                       3246   4
    7          map_backward                          0.290243                        996   4
    8            map_gather                            0.057735                      498   5
    9            map_scatter                           0.070693                      498   5
   10          map_forward                           0.310751                       1168   4
   11            map_gather                            0.069197                      667   5
   12            map_scatter                           0.051568                      667   5
   13      setdij_                               0.083660                             84   2
   14      phaser                                0.012633                              8   2
   15      rpro_isp                              0.056441                              8   2
   16        fftwav_mpi                            0.041816                           24   3
   17          fftwav                                0.041798                         24   4
   18            fft3d                                 0.031635                       24   5
   19        rpromu                                0.014526                            8   3
   20          crrexp_mul_wave                       0.006246                        576   4
   21          gemm                                  0.007808                        192   4
   22      orthch                                0.020181                              1   2
   23        overl                                 0.000245                            8   3
   24        redis_proj                            0.002499                           24   3
   25        redis_pw                              0.007952                           16   3
   26        orth1                                 0.004366                           16   3
   27        lincom                                0.003980                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_charge                            6.442704                             83   2
   30        soft_charge_sym                       6.031825                           83   3
   31          w1_copy                               0.109357                       1328   4
   32          fftwav_mpi                            1.974719                       1328   4
   33            fftwav                                1.973539                     1328   5
   34              fft3d                                 1.690271                   1328   6
   35          pw_charge                             0.801174                       2988   4
   36          fft3d_mpi                             2.395437                       1743   4
   37            fft3d                                 2.280915                     1660   5
   38            fftbas_plan_mpi                       0.076054                       83   5
   39              dfftw_execute                         0.022718                    249   6
   40              map_backward                          0.050888                    166   6
   41                map_gather                            0.013132                  166   7
   42                map_scatter                           0.002239                  166   7
   43        depsum_sym                            0.226327                           83   3
   44          w1_copy                               0.137641                       1992   4
   45        fft3d_mpi                             0.091630                           83   3
   46          fftbas_plan_mpi                       0.088620                         83   4
   47            dfftw_execute                         0.026790                      249   5
   48            map_backward                          0.057792                      166   5
   49              map_gather                            0.010529                     83   6
   50              map_scatter                           0.012276                     83   6
   51      set_dd_paw                           31.968391                             83   2
   52        set_rsgf_all                          0.000051                           83   3
   53      edwav                              3776.677119                             82   2
   54        phaser                                0.995232                          656   3
   55        fock_acc                           3751.347889                          984   3
   56          w1_gather_glb                        26.434364                        984   4
   57            w1_copy                               0.217731                      984   5
   58            fftwav_mpi                            2.086673                      984   5
   59              fftwav                                2.085748                    984   6
   60                fft3d                                 1.259566                  984   7
   61          w1_copy                               1.994749                      15744   4
   62          fftwav_mpi                           40.049117                      15744   4
   63            fftwav                               40.017119                    15744   5
   64              fft3d                                30.412349                  15744   6
   65          fock_charge_mu                      794.474381                      35424   4
   66            racc0mu_hf                          197.652527                    35424   5
   67          fft3d_mpi                          1891.166005                    1153248   4
   68            fft3d                              1889.298849                  1153248   5
   69          apply_gfac_exchange                 194.324727                     566784   4
   70          vhamil_trace                        375.287971                     566784   4
   71          rpromu_hf                           139.796479                      35424   4
   72          calc_dllmm_trans                     86.587143                     566784   4
   73          overl_fock                            9.134806                     566784   4
   74          m_sum                                35.809003                        984   4
   75          overl1                                0.042656                        984   4
   76          racc0                                 1.872516                        984   4
   77            crrexp_mul_work_add                   0.631963                    23616   5
   78          fftext_mpi                            2.946454                       1968   4
   79            fft3d_mpi                             2.607467                     1968   5
   80              fft3d                                 2.605478                   1968   6
   81        overl                                 0.048657                         1640   3
   82        redis_proj                            0.496740                         8200   3
   83        redis_pw                              1.198654                         4920   3
   84        fftwav_mpi                            3.704126                         1968   3
   85          fftwav                                3.702025                       1968   4
   86            fft3d                                 2.639016                     1968   5
   87        hamilt_local                          2.892476                          984   3
   88          vhamil                                1.351599                        984   4
   89          kinhamil                              1.535714                        984   4
   90            fftext_mpi                            1.438967                      984   5
   91              fft3d_mpi                             1.233873                    984   6
   92                fft3d                                 1.232548                  984   7
   93        orth1                                 0.239160                          984   3
   94        racc0                                 1.769342                          984   3
   95          crrexp_mul_work_add                   0.607596                      23616   4
   96        fftext_mpi                            1.443313                          984   3
   97          fft3d_mpi                             1.275888                        984   4
   98            fft3d                                 1.274676                      984   5
   99        rpro1                                 1.580612                          984   3
  100          crrexp_mul_wave                       0.476578                      23616   4
  101        eccp                                  2.355753                         2952   3
  102        w1_dscal                              0.344027                          984   3
  103        pdssyex_zheevx                        0.980041                          656   3
  104        lincom                                1.224352                         1312   3
  105        orthch                                0.999479                           82   3
  106          overl                                 0.020776                        656   4
  107          redis_proj                            0.119088                       1968   4
  108          orth1                                 0.438978                       1312   4
  109          lincom                                0.334893                        656   4
  110        redis_pw_over_bands                   0.399978                           82   3
  111          redis_pw_all                          0.399921                         82   4
  112            redis_pw                              0.399235                      656   5
  113      eddiag                             3758.085018                             41   2
  114        phaser                                0.504321                          328   3
  115        fock_acc                           3755.611050                          984   3
  116          w1_gather_glb                        26.388627                        984   4
  117            w1_copy                               0.213063                      984   5
  118            fftwav_mpi                            2.069511                      984   5
  119              fftwav                                2.068490                    984   6
  120                fft3d                                 1.248468                  984   7
  121          w1_copy                               1.881775                      15744   4
  122          fftwav_mpi                           40.284181                      15744   4
  123            fftwav                               40.256097                    15744   5
  124              fft3d                                31.114760                  15744   6
  125          fock_charge_mu                      794.012028                      35424   4
  126            racc0mu_hf                          203.778889                    35424   5
  127          fft3d_mpi                          1899.479478                    1153248   4
  128            fft3d                              1897.648444                  1153248   5
  129          apply_gfac_exchange                 197.543332                     566784   4
  130          vhamil_trace                        371.768195                     566784   4
  131          rpromu_hf                           141.547283                      35424   4
  132          calc_dllmm_trans                     87.108085                     566784   4
  133          overl_fock                            9.304485                     566784   4
  134          m_sum                                32.195709                        984   4
  135          overl1                                0.041047                        984   4
  136          racc0                                 1.872551                        984   4
  137            crrexp_mul_work_add                   0.618356                    23616   5
  138          fftext_mpi                            2.977798                       1968   4
  139            fft3d_mpi                             2.631591                     1968   5
  140              fft3d                                 2.629293                   1968   6
  141        fftwav_mpi                            1.456898                          984   3
  142          fftwav                                1.456099                        984   4
  143            fft3d                                 1.260013                      984   5
  144        eccp                                  0.283457                          984   3
  145        w1_dot                                0.041285                          984   3
  146      force_and_stress                    129.332473                              1   2
  147        forloc                                0.007544                            1   3
  148        rspher_all                            0.016278                            3   3
  149        phaser                                0.012374                            8   3
  150        rproxyz                               0.370266                            8   3
  151          rspher_all                            0.228300                         32   4
  152          rpro_isp                              0.141596                         24   4
  153            fftwav_mpi                            0.108345                       72   5
  154              fftwav                                0.108297                     72   6
  155                fft3d                                 0.087327                   72   7
  156            rpromu                                0.033047                       24   5
  157              crrexp_mul_wave                       0.011572                   1728   6
  158              gemm                                  0.020297                    576   6
  159        w1_copy                               0.036225                          408   3
  160        fftwav_mpi                            0.798445                          408   3
  161          fftwav                                0.797820                        408   4
  162            fft3d                                 0.619595                      408   5
  163        fft3d_mpi                            48.588410                        28139   3
  164          fft3d                                48.523768                      28128   4
  165          fftbas_plan_mpi                       0.010254                         11   4
  166            dfftw_execute                         0.003661                       33   5
  167            map_backward                          0.003454                       12   5
  168              map_gather                            0.000706                      6   6
  169              map_scatter                           0.000848                      6   6
  170            map_forward                           0.002766                       10   5
  171              map_gather                            0.000692                      5   6
  172              map_scatter                           0.000391                      5   6
  173        apply_gfac                            5.097450                        13824   3
  174        rpro1_hf                             32.237722                        55296   3
  175        calc_dllmm_trans                     11.800876                        55296   3
  176        eccp_nl_fock                          1.988810                       995328   3
  177        fornlr                                0.227244                            1   3
  178          rspher_all                            0.025101                          3   4
  179          phaser                                0.037450                         24   4
  180          rpro_isp                              0.162661                         24   4
  181            fftwav_mpi                            0.121418                       72   5
  182              fftwav                                0.121359                     72   6
  183                fft3d                                 0.096719                   72   7
  184            rpromu                                0.040990                       24   5
  185              crrexp_mul_wave                       0.017178                   1728   6
  186              gemm                                  0.022453                    576   6
  187        fordep                                0.005187                            1   3
  188          setdij_                               0.005118                          6   4
  189        setdij_                               0.000814                            1   3
  190        set_dd_paw                            0.384316                            1   3
  191          set_rsgf_all                          0.000001                          1   4
  192        forhar                                0.003371                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                3915.953689     2380500
 fock_charge_mu                       1187.054993       70848
 vhamil_trace                          747.056167     1133568
 racc0mu_hf                            401.431416       70848
 apply_gfac_exchange                   391.868059     1133568
 fock_acc                              300.633992        1968
 rpromu_hf                             281.343762       70848
 calc_dllmm_trans                      185.496105     1188864
 m_sum                                  68.004712        1968
 w1_gather_glb                          48.236013        1968
 set_dd_paw                             32.352655          84
 rpro1_hf                               32.237722       55296
 force_and_stress                       27.757141           1
 fftwav                                 22.168674       38312
 overl_fock                             18.439291     1133568
 total_time                              7.661899           1
 apply_gfac                              5.097450       13824
 edwav                                   4.657288          82
 w1_copy                                 4.590542       37184
 fft3d_mpi                               3.891872     2343447
 racc0                                   3.656494        2952
 eccp                                    2.639210        3936
 eccp_nl_fock                            1.988810      995328
 crrexp_mul_work_add                     1.857915       70848
 redis_pw                                1.605841        5592
 lincom                                  1.563226        1976
 phaser                                  1.562010        1024
 vhamil                                  1.351599         984
 rpro1                                   1.104034         984
 fftext_mpi                              1.057712        5904
 pdssyex_zheevx                          0.980041         656
 pw_charge                               0.801174        2988
 soft_charge_sym                         0.751137          83
 orth1                                   0.682504        2312
 redis_proj                              0.618326       10192
 crrexp_mul_wave                         0.511574       27648
 dfftw_execute                           0.402505        3777
 w1_dscal                                0.344027         984
 rspher_all                              0.284840          41
 map_backward                            0.234219        1340
 map_forward                             0.191669        1178
 eddiag                                  0.188007          41
 map_gather                              0.151990        1425
 map_scatter                             0.138015        1425
 kinhamil                                0.096747         984
 set_charge                              0.092921          83
 setdij_                                 0.089592          91
 depsum_sym                              0.088686          83
 orthch                                  0.086881          83
 overl1                                  0.083703        1968
 overl                                   0.069679        2304
 fftwav_mpi                              0.066858       38312
 gemm                                    0.050559        1344
 w1_dot                                  0.041285         984
 fftbas_plan_mpi                         0.038640        1259
 forloc                                  0.007544           1
 hamilt_local                            0.005163         984
 forhar                                  0.003371           1
 rpromu                                  0.003009          56
 fornlr                                  0.002032           1
 redis_pw_all                            0.000686          82
 rpro_isp                                0.000556          56
 rproxyz                                 0.000370           8
 brgrid                                  0.000128           1
 fordep                                  0.000069           1
 redis_pw_over_bands                     0.000057          83
 set_rsgf_all                            0.000052          84
 ---------------------------------------------------------------
  summed up times    7711.42890977859     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           7711.428910           1
 fock_acc                             7506.958939        1968
 fft3d                                3915.953689     2380500
 fft3d_mpi                            3850.542882     2343447
 edwav                                3776.677119          82
 eddiag                               3758.085018          41
 fock_charge_mu                       1588.486409       70848
 vhamil_trace                          747.056167     1133568
 racc0mu_hf                            401.431416       70848
 apply_gfac_exchange                   391.868059     1133568
 rpromu_hf                             281.343762       70848
 calc_dllmm_trans                      185.496105     1188864
 force_and_stress                      129.332473           1
 fftwav_mpi                             92.695250       38312
 fftwav                                 92.628392       38312
 m_sum                                  68.004712        1968
 w1_gather_glb                          52.822992        1968
 set_dd_paw                             32.352707          84
 rpro1_hf                               32.237722       55296
 overl_fock                             18.439291     1133568
 fftext_mpi                              8.806531        5904
 set_charge                              6.442704          83
 soft_charge_sym                         6.031825          83
 racc0                                   5.514409        2952
 apply_gfac                              5.097450       13824
 w1_copy                                 4.590542       37184
 hamilt_local                            2.892476         984
 eccp                                    2.639210        3936
 eccp_nl_fock                            1.988810      995328
 crrexp_mul_work_add                     1.857915       70848
 redis_pw                                1.605841        5592
 rpro1                                   1.580612         984
 lincom                                  1.563226        1976
 phaser                                  1.562010        1024
 kinhamil                                1.535714         984
 vhamil                                  1.351599         984
 fftbas_plan_mpi                         1.157039        1259
 orthch                                  1.019660          83
 pdssyex_zheevx                          0.980041         656
 pw_charge                               0.801174        2988
 orth1                                   0.682504        2312
 redis_proj                              0.618326       10192
 crrexp_mul_wave                         0.511574       27648
 dfftw_execute                           0.402505        3777
 map_backward                            0.402376        1340
 redis_pw_over_bands                     0.399978          83
 redis_pw_all                            0.399921          82
 rproxyz                                 0.370266           8
 rpro_isp                                0.360698          56
 w1_dscal                                0.344027         984
 map_forward                             0.313518        1178
 rspher_all                              0.284840          41
 fornlr                                  0.227244           1
 depsum_sym                              0.226327          83
 map_gather                              0.151990        1425
 map_scatter                             0.138015        1425
 setdij_                                 0.089592          91
 rpromu                                  0.088563          56
 overl1                                  0.083703        1968
 overl                                   0.069679        2304
 gemm                                    0.050559        1344
 w1_dot                                  0.041285         984
 forloc                                  0.007544           1
 fordep                                  0.005187           1
 forhar                                  0.003371           1
 brgrid                                  0.000128           1
 set_rsgf_all                            0.000052          84
 ---------------------------------------------------------------
 
Profiling took   4.338394  1.595149  0.003924  0.003855 seconds
Profiling took   5.332216 seconds
