 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  06:57:30
 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] = [ 16.08, 32.15] = [ 72.37,289.48] Ry 
 Optimized for a Real-space Cutoff    0.93 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    16.076     6.079    0.18E-04    0.50E-06    0.17E-07
   0      9    16.076     8.448    0.83E-04    0.46E-04    0.18E-06
   0      9    16.076    93.958    0.26E-03    0.26E-03    0.39E-06
   1      8    16.076     2.481    0.27E-04    0.50E-04    0.77E-07
   1      8    16.076     1.887    0.93E-04    0.61E-04    0.27E-06
   1      8    16.076     2.117    0.33E-03    0.10E-02    0.63E-06
   2      8    16.076     1.845    0.22E-04    0.90E-04    0.26E-06
   2      8    16.076     2.455    0.35E-04    0.19E-03    0.39E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 16.08, 32.15] = [ 72.37,289.48] Ry 
 Optimized for a Real-space Cutoff    0.93 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    16.076     6.557    0.41E-03    0.36E-03    0.45E-06
   0      9    16.076     3.763    0.46E-03    0.40E-03    0.52E-06
   0      9    16.076     0.493    0.28E-03    0.27E-03    0.42E-06
   1      8    16.076     1.858    0.24E-03    0.47E-03    0.18E-06
   1      8    16.076     1.158    0.26E-03    0.39E-03    0.33E-06
   1      8    16.076     1.166    0.28E-03    0.63E-03    0.26E-06
   2      8    16.076     3.124    0.55E-04    0.28E-03    0.47E-06
   2      8    16.076     2.755    0.43E-04    0.23E-03    0.41E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 16.06, 32.13] = [ 72.25,289.00] Ry 
 Optimized for a Real-space Cutoff    0.87 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    16.063    34.671    0.17E-03    0.49E-03    0.31E-06
   0      8    16.063    17.046    0.16E-03    0.48E-03    0.30E-06
   1      8    16.063     4.271    0.47E-03    0.49E-03    0.26E-06
   1      8    16.063     3.806    0.38E-03    0.39E-03    0.25E-06
   2      7    16.063     2.568    0.88E-04    0.51E-03    0.24E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0041 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0172 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0006 (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 = 100800
   max r-space proj   IRMAX =   1723   max aug-charges    IRDMAX=   3225
   dimension x,y,z NGX =    40 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    80 NGYF=   72 NGZF=  140
   support grid    NGXF=    80 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    38 NGY =   36 NGZ =   69
 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  = 1000.0 eV  73.50 Ry    8.57 a.u.  12.56 11.97 22.86*2*pi/ulx,y,z
   ENINI  = 1000.0     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  :     1000.00
  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  :     1000.00
  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:   14399
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   14355
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   14396
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   14395
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   14382
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   14400
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   14422
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   14390

 maximum and minimum number of plane-waves per node :     14422    14355

 maximum number of plane-waves:     14422
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   11   IZMAX=   22
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -23

 WARNING: aliasing errors must be expected set NGX to  50 to avoid them
 WARNING: aliasing errors must be expected set NGY to  48 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  92 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   4000.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4000.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4000.0
 Maximum index for augmentation-charges in exchange          723
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    66066. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       8693. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      17067. kBytes
 
     INWAV:  cpu time    0.3140: real time    0.3138
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 23   NGZ = 45
  (NGX  = 80   NGY  = 72   NGZ  =140)
  gives a total of  25875 points

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


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


 Maximum index for non-local projection operator         1622
 Maximum index for augmentation-charges          236 (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    0.0016


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


    POTLOK:  cpu time    0.0320: real time    0.0323
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   78.8710: real time   78.8196
    CORREC:  cpu time   79.9209: real time   79.8646
    CHARGE:  cpu time    0.0680: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  159.2848: real time  159.1781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169694E+03  (-0.1309334E+01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4097629 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28449836
  -exchange      EXHF   =       670.38460779
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2629.86830379    -2632.66350519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.62143044
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -216.96935466 eV

  energy without entropy =     -216.96935466  energy(sigma->0) =     -216.96935466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3849: real time    0.3857
    TRIAL :  cpu time   79.4769: real time   79.4199
    CORREC:  cpu time   79.8329: real time   79.7744
    CHARGE:  cpu time    0.0680: real time    0.0680
    --------------------------------------------
      LOOP:  cpu time  159.7967: real time  159.6815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309297E+01  (-0.5152108E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4188676 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1217.77705609
  -exchange      EXHF   =       671.31321339
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2435.97865394    -2438.46169807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.67893267
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -218.27865175 eV

  energy without entropy =     -218.27865175  energy(sigma->0) =     -218.27865175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0310
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   79.4419: real time   79.3835
    CORREC:  cpu time   79.8759: real time   79.8187
    CHARGE:  cpu time    0.0670: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  159.8027: real time  159.6899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5103496E+00  (-0.4144860E+00)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4634927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.59220188
  -exchange      EXHF   =       672.44575309
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.75753484    -2602.27376899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.47348614
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -218.78900134 eV

  energy without entropy =     -218.78900134  energy(sigma->0) =     -218.78900134
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   79.4399: real time   79.6428
    CORREC:  cpu time   79.8749: real time   79.8186
    CHARGE:  cpu time    0.0690: real time    0.0686
    --------------------------------------------
      LOOP:  cpu time  159.8017: real time  159.9484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4254885E+00  (-0.7256401E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4669766 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.43144682
  -exchange      EXHF   =       675.52061442
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.48801007    -2593.12473114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.01410412
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.21448986 eV

  energy without entropy =     -219.21448986  energy(sigma->0) =     -219.21448986
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0310
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   79.4189: real time   79.3614
    CORREC:  cpu time   79.7759: real time   79.7193
    CHARGE:  cpu time    0.0670: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  159.6807: real time  159.5686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7229057E-01  (-0.7113730E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4694199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.33047712
  -exchange      EXHF   =       675.91570369
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2563.16031107    -2565.80442095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.57506486
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.28678043 eV

  energy without entropy =     -219.28678043  energy(sigma->0) =     -219.28678043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0310
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   79.4199: real time   79.3618
    CORREC:  cpu time   79.8159: real time   79.7590
    CHARGE:  cpu time    0.0680: real time    0.0686
    --------------------------------------------
      LOOP:  cpu time  159.7237: real time  159.6090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7132368E-01  (-0.1953452E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4724035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.34842051
  -exchange      EXHF   =       676.16664880
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2567.62243292    -2570.26508710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.88084595
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35810411 eV

  energy without entropy =     -219.35810411  energy(sigma->0) =     -219.35810411
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time   79.4079: real time   79.3504
    CORREC:  cpu time   79.8709: real time   79.8139
    CHARGE:  cpu time    0.0680: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  159.7667: real time  159.6516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954404E-01  (-0.2219570E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4733786 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1232.20561260
  -exchange      EXHF   =       676.61527414
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.47051068    -2593.12289440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.48209370
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37764815 eV

  energy without entropy =     -219.37764815  energy(sigma->0) =     -219.37764815
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3849: real time    0.3858
    TRIAL :  cpu time   79.4699: real time   79.4129
    CORREC:  cpu time   79.8279: real time   79.7719
    CHARGE:  cpu time    0.0680: real time    0.0686
    --------------------------------------------
      LOOP:  cpu time  159.7837: real time  159.6724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2218996E-01  (-0.5172134E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4743971 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.08303000
  -exchange      EXHF   =       677.33742725
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2587.68594691    -2590.34804446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.33930555
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39983811 eV

  energy without entropy =     -219.39983811  energy(sigma->0) =     -219.39983811
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0310
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   79.4239: real time   79.3639
    CORREC:  cpu time   79.8049: real time   79.7464
    CHARGE:  cpu time    0.0690: real time    0.0687
    --------------------------------------------
      LOOP:  cpu time  159.7157: real time  159.5976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5172686E-02  (-0.4313921E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4766944 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.06814424
  -exchange      EXHF   =       677.39010784
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2583.49918823    -2586.16458529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.40874508
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40501080 eV

  energy without entropy =     -219.40501080  energy(sigma->0) =     -219.40501080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3849: real time    0.3856
    TRIAL :  cpu time   79.4379: real time   79.3792
    CORREC:  cpu time   79.8049: real time   79.7458
    CHARGE:  cpu time    0.0670: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  159.7277: real time  159.6122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4313368E-02  (-0.1279591E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4781814 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.70232565
  -exchange      EXHF   =       677.36245493
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2586.01363327    -2588.68417287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74608159
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40932417 eV

  energy without entropy =     -219.40932417  energy(sigma->0) =     -219.40932417
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3856
    TRIAL :  cpu time   79.3889: real time   79.3316
    CORREC:  cpu time   79.8129: real time   79.7573
    CHARGE:  cpu time    0.0680: real time    0.0687
    --------------------------------------------
      LOOP:  cpu time  159.6897: real time  159.5767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278637E-02  (-0.1164895E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4795398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65148826
  -exchange      EXHF   =       677.36303261
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2589.52798693    -2592.20167517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79562666
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41060280 eV

  energy without entropy =     -219.41060280  energy(sigma->0) =     -219.41060280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   79.3859: real time   79.5801
    CORREC:  cpu time   79.8139: real time   79.7570
    CHARGE:  cpu time    0.0690: real time    0.0689
    --------------------------------------------
      LOOP:  cpu time  159.6867: real time  159.8254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1165088E-02  (-0.3698106E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4798144 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72462113
  -exchange      EXHF   =       677.38899666
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.52882322    -2593.20558080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74655359
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41176789 eV

  energy without entropy =     -219.41176789  energy(sigma->0) =     -219.41176789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0310
    SETDIJ:  cpu time    0.3869: real time    0.3856
    TRIAL :  cpu time   79.4689: real time   79.4096
    CORREC:  cpu time   79.8589: real time   79.8016
    CHARGE:  cpu time    0.0680: real time    0.0681
    --------------------------------------------
      LOOP:  cpu time  159.8147: real time  159.6977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3693115E-03  (-0.2532781E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4800578 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78445714
  -exchange      EXHF   =       677.40514977
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2589.81025642    -2592.48790437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70234963
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41213720 eV

  energy without entropy =     -219.41213720  energy(sigma->0) =     -219.41213720
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   79.4039: real time   79.3462
    CORREC:  cpu time   79.7499: real time   79.6936
    CHARGE:  cpu time    0.0680: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  159.6417: real time  159.5275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2532663E-03  (-0.1671446E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4804980 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82995761
  -exchange      EXHF   =       677.41596737
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2589.97230055    -2592.65096416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66690436
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41239047 eV

  energy without entropy =     -219.41239047  energy(sigma->0) =     -219.41239047
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   79.4339: real time   79.3748
    CORREC:  cpu time   79.8329: real time   79.7765
    CHARGE:  cpu time    0.0680: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  159.7527: real time  159.6387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669649E-03  (-0.8401198E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4808590 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.84091691
  -exchange      EXHF   =       677.41777127
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.71466731    -2594.39470164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65654520
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41255743 eV

  energy without entropy =     -219.41255743  energy(sigma->0) =     -219.41255743
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3867
    TRIAL :  cpu time   79.3959: real time   79.3377
    CORREC:  cpu time   79.8299: real time   79.7716
    CHARGE:  cpu time    0.0680: real time    0.0685
    --------------------------------------------
      LOOP:  cpu time  159.7147: real time  159.5978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8401860E-04  (-0.6646762E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4811792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81631390
  -exchange      EXHF   =       677.41314398
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2592.91705118    -2595.59812412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67556635
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41264145 eV

  energy without entropy =     -219.41264145  energy(sigma->0) =     -219.41264145
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   79.4329: real time   79.3737
    CORREC:  cpu time   79.8539: real time   79.7945
    CHARGE:  cpu time    0.0680: real time    0.0687
    --------------------------------------------
      LOOP:  cpu time  159.7727: real time  159.6562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6648186E-04  (-0.4109941E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4815190 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77673668
  -exchange      EXHF   =       677.40676682
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.35403717    -2596.03602397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70791901
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41270794 eV

  energy without entropy =     -219.41270794  energy(sigma->0) =     -219.41270794
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0310
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   79.4459: real time   79.3878
    CORREC:  cpu time   79.8379: real time   79.7821
    CHARGE:  cpu time    0.0690: real time    0.0687
    --------------------------------------------
      LOOP:  cpu time  159.7717: real time  159.6574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4109766E-04  (-0.2916905E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4819373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75169769
  -exchange      EXHF   =       677.40295490
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.80648563    -2596.48933061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72832900
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41274903 eV

  energy without entropy =     -219.41274903  energy(sigma->0) =     -219.41274903
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3856
    TRIAL :  cpu time   79.4039: real time   79.3460
    CORREC:  cpu time   79.7869: real time   79.7295
    CHARGE:  cpu time    0.0680: real time    0.0679
    --------------------------------------------
      LOOP:  cpu time  159.6767: real time  159.5624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2919941E-04  (-0.1931705E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4822878 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73999796
  -exchange      EXHF   =       677.40099650
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2594.69352919    -2597.37734534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73712836
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41277823 eV

  energy without entropy =     -219.41277823  energy(sigma->0) =     -219.41277823
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   79.4369: real time   79.6566
    CORREC:  cpu time   79.8489: real time   79.7934
    CHARGE:  cpu time    0.0680: real time    0.0681
    --------------------------------------------
      LOOP:  cpu time  159.7727: real time  159.9369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1932339E-04  (-0.1195002E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4825316 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73375923
  -exchange      EXHF   =       677.39967034
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.48645409    -2598.17106788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74126262
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41279756 eV

  energy without entropy =     -219.41279756  energy(sigma->0) =     -219.41279756
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time   79.3939: real time   79.3371
    CORREC:  cpu time   79.8529: real time   79.7978
    CHARGE:  cpu time    0.0670: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  159.7327: real time  159.6224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194260E-04  (-0.9632364E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4827407 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72805020
  -exchange      EXHF   =       677.39821155
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.06380747    -2598.74898144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74496463
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41280950 eV

  energy without entropy =     -219.41280950  energy(sigma->0) =     -219.41280950
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   79.4249: real time   79.3668
    CORREC:  cpu time   79.9208: real time   79.8635
    CHARGE:  cpu time    0.0680: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  159.8337: real time  159.7180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9632668E-05  (-0.5933583E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4829082 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72071183
  -exchange      EXHF   =       677.39621895
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.59912001    -2599.28478300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74983101
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41281913 eV

  energy without entropy =     -219.41281913  energy(sigma->0) =     -219.41281913
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0310
    SETDIJ:  cpu time    0.3879: real time    0.3871
    TRIAL :  cpu time   79.4059: real time   79.3477
    CORREC:  cpu time   79.8099: real time   79.7549
    CHARGE:  cpu time    0.0680: real time    0.0687
    --------------------------------------------
      LOOP:  cpu time  159.7037: real time  159.5910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5938663E-05  (-0.4789561E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4830687 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71617144
  -exchange      EXHF   =       677.39459337
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.17463846    -2599.86068891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75236428
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41282507 eV

  energy without entropy =     -219.41282507  energy(sigma->0) =     -219.41282507
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3849: real time    0.3856
    TRIAL :  cpu time   79.4169: real time   79.3566
    CORREC:  cpu time   79.8459: real time   79.7880
    CHARGE:  cpu time    0.0680: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time  159.7497: real time  159.6361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4785261E-05  (-0.2970393E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4831888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71449795
  -exchange      EXHF   =       677.39349356
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.73068457    -2600.41710401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75257376
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41282985 eV

  energy without entropy =     -219.41282985  energy(sigma->0) =     -219.41282985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0310
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time   79.4119: real time   79.3512
    CORREC:  cpu time   79.8039: real time   79.7626
    CHARGE:  cpu time    0.0680: real time    0.0686
    --------------------------------------------
      LOOP:  cpu time  159.7037: real time  159.6029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2977449E-05  (-0.2002817E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4832836 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71684895
  -exchange      EXHF   =       677.39337457
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.13357909    -2600.82026903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74983626
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283283 eV

  energy without entropy =     -219.41283283  energy(sigma->0) =     -219.41283283
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0308
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   79.4049: real time   79.3461
    CORREC:  cpu time   79.8019: real time   79.7443
    CHARGE:  cpu time    0.0680: real time    0.0678
    --------------------------------------------
      LOOP:  cpu time  159.6947: real time  159.5775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2003540E-05  (-0.1438077E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4833702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72147044
  -exchange      EXHF   =       677.39385742
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.43930518    -2601.12620079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74549395
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283484 eV

  energy without entropy =     -219.41283484  energy(sigma->0) =     -219.41283484
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   79.3539: real time   79.2958
    CORREC:  cpu time   79.7729: real time   79.7162
    CHARGE:  cpu time    0.0670: real time    0.0680
    --------------------------------------------
      LOOP:  cpu time  159.6127: real time  159.4995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440475E-05  (-0.8163040E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834127 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72579636
  -exchange      EXHF   =       677.39433727
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.76648125    -2601.45355318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74147299
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283628 eV

  energy without entropy =     -219.41283628  energy(sigma->0) =     -219.41283628
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   79.3989: real time   79.5945
    CORREC:  cpu time   79.7289: real time   79.6752
    CHARGE:  cpu time    0.0680: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  159.6147: real time  159.7571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8238842E-06  (-0.6119595E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834413 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72760195
  -exchange      EXHF   =       677.39455568
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.94901554    -2601.63616235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73981177
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283710 eV

  energy without entropy =     -219.41283710  energy(sigma->0) =     -219.41283710
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0310: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   79.5149: real time   79.4567
    CORREC:  cpu time   79.9688: real time   79.9122
    CHARGE:  cpu time    0.0670: real time    0.0673
    --------------------------------------------
      LOOP:  cpu time  159.9687: real time  159.8573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6165524E-06  (-0.3483103E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834612 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72823748
  -exchange      EXHF   =       677.39463355
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.10268910    -2601.78987439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73921624
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283772 eV

  energy without entropy =     -219.41283772  energy(sigma->0) =     -219.41283772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   79.6099: real time   79.5528
    CORREC:  cpu time   79.9798: real time   79.9222
    CHARGE:  cpu time    0.0680: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time  160.0757: real time  159.9634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3552022E-06  (-0.2585121E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834781 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72851203
  -exchange      EXHF   =       677.39466851
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.21663351    -2601.90384148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73895432
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283807 eV

  energy without entropy =     -219.41283807  energy(sigma->0) =     -219.41283807
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   79.5419: real time   79.4816
    CORREC:  cpu time   79.9658: real time   79.9077
    CHARGE:  cpu time    0.0690: real time    0.0686
    --------------------------------------------
      LOOP:  cpu time  159.9957: real time  159.8776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2598204E-06  (-0.1573730E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834883 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72895121
  -exchange      EXHF   =       677.39473391
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.32006981    -2602.00729235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73856624
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283833 eV

  energy without entropy =     -219.41283833  energy(sigma->0) =     -219.41283833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time   79.5789: real time   79.5200
    CORREC:  cpu time   80.0088: real time   79.9499
    CHARGE:  cpu time    0.0690: real time    0.0687
    --------------------------------------------
      LOOP:  cpu time  160.0757: real time  159.9580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1581905E-06  (-0.8021375E-07)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72929728
  -exchange      EXHF   =       677.39479427
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.38443283    -2602.07165831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73827774
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283849 eV

  energy without entropy =     -219.41283849  energy(sigma->0) =     -219.41283849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3869: real time    0.3860
    TRIAL :  cpu time   79.5599: real time   79.5026
    CORREC:  cpu time   79.9978: real time   79.9410
    CHARGE:  cpu time    0.0690: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time  160.0457: real time  159.9323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7383505E-07  (-0.4857949E-07)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834862 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72920941
  -exchange      EXHF   =       677.39479465
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.37047037    -2602.05768650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73837542
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41283856 eV

  energy without entropy =     -219.41283856  energy(sigma->0) =     -219.41283856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5447


 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 -86.8876       2 -86.8876       3 -86.8876       4 -86.8876       5 -79.4189
       6 -79.4189       7 -79.4189       8 -79.4189       9 -20.6510      10 -20.6510
      11 -20.6510      12 -20.6510      13 -17.8611      14 -17.8611      15 -17.8611
      16 -17.8611      17 -18.0580      18 -18.0580      19 -18.0580      20 -18.0580
      21 -17.9985      22 -17.9985      23 -17.9985      24 -17.9985
 
 
 
 E-fermi :  -7.6891     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2614      2.00000
      2     -33.2056      2.00000
      3     -32.4851      2.00000
      4     -32.4404      2.00000
      5     -21.4008      2.00000
      6     -21.2108      2.00000
      7     -21.0171      2.00000
      8     -20.7524      2.00000
      9     -15.7412      2.00000
     10     -15.4437      2.00000
     11     -14.5115      2.00000
     12     -14.5075      2.00000
     13     -13.4514      2.00000
     14     -13.3716      2.00000
     15     -12.7644      2.00000
     16     -12.6934      2.00000
     17     -12.6288      2.00000
     18     -12.3255      2.00000
     19     -11.9287      2.00000
     20     -11.7009      2.00000
     21     -10.0374      2.00000
     22      -9.9229      2.00000
     23      -9.2627      2.00000
     24      -8.9863      2.00000
     25      -8.7482      2.00000
     26      -8.1683      2.00000
     27      -8.0677      2.00000
     28      -7.9675      2.00000
     29       8.0458      0.00000
     30       8.3246      0.00000
     31       8.9527      0.00000
     32       9.4566      0.00000
     33      10.5462      0.00000
     34      11.8916      0.00000
     35      12.3032      0.00000
     36      12.3429      0.00000
     37      12.3833      0.00000
     38      13.0585      0.00000
     39      13.5878      0.00000
     40      13.7849      0.00000
     41      13.8629      0.00000
     42      14.5403      0.00000
     43      14.5538      0.00000
     44      14.8211      0.00000
     45      15.4847      0.00000
     46      15.4896      0.00000
     47      15.5856      0.00000
     48      15.7198      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2347      2.00000
      2     -33.2065      2.00000
      3     -32.4738      2.00000
      4     -32.4518      2.00000
      5     -21.3642      2.00000
      6     -21.2693      2.00000
      7     -21.1655      2.00000
      8     -21.0499      2.00000
      9     -15.6316      2.00000
     10     -15.4865      2.00000
     11     -14.3573      2.00000
     12     -14.1821      2.00000
     13     -13.5314      2.00000
     14     -13.3684      2.00000
     15     -13.1650      2.00000
     16     -12.7482      2.00000
     17     -12.3574      2.00000
     18     -12.0732      2.00000
     19     -11.9787      2.00000
     20     -11.9154      2.00000
     21     -10.0201      2.00000
     22      -9.9341      2.00000
     23      -8.8154      2.00000
     24      -8.6675      2.00000
     25      -8.6383      2.00000
     26      -8.1936      2.00000
     27      -8.0801      2.00000
     28      -7.9405      2.00000
     29       7.7245      0.00000
     30       8.3983      0.00000
     31       8.8249      0.00000
     32       9.7290      0.00000
     33      10.0307      0.00000
     34      10.6119      0.00000
     35      11.0582      0.00000
     36      12.1698      0.00000
     37      12.2677      0.00000
     38      12.3959      0.00000
     39      13.3874      0.00000
     40      13.7549      0.00000
     41      14.4928      0.00000
     42      14.7054      0.00000
     43      14.7944      0.00000
     44      14.9753      0.00000
     45      15.2119      0.00000
     46      15.5621      0.00000
     47      16.2116      0.00000
     48      16.4047      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0629      2.00000
      2     -33.0275      2.00000
      3     -32.6670      2.00000
      4     -32.6525      2.00000
      5     -21.2136      2.00000
      6     -21.1610      2.00000
      7     -21.0756      2.00000
      8     -20.8876      2.00000
      9     -15.4975      2.00000
     10     -15.2151      2.00000
     11     -14.8961      2.00000
     12     -14.7985      2.00000
     13     -13.3274      2.00000
     14     -13.3108      2.00000
     15     -12.7771      2.00000
     16     -12.7499      2.00000
     17     -12.5333      2.00000
     18     -12.3856      2.00000
     19     -11.8164      2.00000
     20     -11.6995      2.00000
     21     -10.1952      2.00000
     22      -9.7224      2.00000
     23      -9.6699      2.00000
     24      -9.0726      2.00000
     25      -8.5159      2.00000
     26      -8.5039      2.00000
     27      -8.1836      2.00000
     28      -7.8773      2.00000
     29       8.8627      0.00000
     30       9.5553      0.00000
     31       9.5721      0.00000
     32      10.4838      0.00000
     33      11.0295      0.00000
     34      11.2933      0.00000
     35      11.5849      0.00000
     36      12.2535      0.00000
     37      12.6004      0.00000
     38      12.7386      0.00000
     39      13.1495      0.00000
     40      13.6440      0.00000
     41      13.7775      0.00000
     42      14.0545      0.00000
     43      14.3360      0.00000
     44      14.5803      0.00000
     45      14.9646      0.00000
     46      16.0160      0.00000
     47      16.0628      0.00000
     48      16.2492      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0439      2.00000
      2     -33.0262      2.00000
      3     -32.6596      2.00000
      4     -32.6524      2.00000
      5     -21.2553      2.00000
      6     -21.2468      2.00000
      7     -21.2076      2.00000
      8     -21.0905      2.00000
      9     -15.3373      2.00000
     10     -15.2251      2.00000
     11     -14.6280      2.00000
     12     -14.6124      2.00000
     13     -13.4515      2.00000
     14     -13.3894      2.00000
     15     -13.2179      2.00000
     16     -12.8841      2.00000
     17     -12.2657      2.00000
     18     -12.1420      2.00000
     19     -11.9017      2.00000
     20     -11.8688      2.00000
     21      -9.9177      2.00000
     22      -9.7509      2.00000
     23      -9.2320      2.00000
     24      -9.0517      2.00000
     25      -8.4092      2.00000
     26      -8.2964      2.00000
     27      -8.1387      2.00000
     28      -7.9024      2.00000
     29       8.7872      0.00000
     30       9.4245      0.00000
     31       9.5921      0.00000
     32      10.2127      0.00000
     33      10.5561      0.00000
     34      10.7736      0.00000
     35      10.8102      0.00000
     36      11.3969      0.00000
     37      12.3207      0.00000
     38      12.5008      0.00000
     39      12.9991      0.00000
     40      13.5003      0.00000
     41      13.9677      0.00000
     42      14.4891      0.00000
     43      14.7765      0.00000
     44      15.0163      0.00000
     45      15.5930      0.00000
     46      16.1979      0.00000
     47      16.3947      0.00000
     48      16.6915      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2343      2.00000
      2     -33.2343      2.00000
      3     -32.4619      2.00000
      4     -32.4619      2.00000
      5     -21.3372      2.00000
      6     -21.3372      2.00000
      7     -20.8528      2.00000
      8     -20.8528      2.00000
      9     -15.6073      2.00000
     10     -15.6073      2.00000
     11     -14.4950      2.00000
     12     -14.4950      2.00000
     13     -13.3984      2.00000
     14     -13.3984      2.00000
     15     -12.7858      2.00000
     16     -12.7858      2.00000
     17     -12.4298      2.00000
     18     -12.4298      2.00000
     19     -11.8346      2.00000
     20     -11.8346      2.00000
     21      -9.9688      2.00000
     22      -9.9688      2.00000
     23      -9.1543      2.00000
     24      -9.1543      2.00000
     25      -8.4227      2.00000
     26      -8.4227      2.00000
     27      -8.0212      2.00000
     28      -8.0212      2.00000
     29       8.2277      0.00000
     30       8.2277      0.00000
     31       9.2314      0.00000
     32       9.2314      0.00000
     33      11.0677      0.00000
     34      11.0677      0.00000
     35      12.3754      0.00000
     36      12.3754      0.00000
     37      12.7769      0.00000
     38      12.7769      0.00000
     39      13.3770      0.00000
     40      13.3770      0.00000
     41      13.9445      0.00000
     42      13.9445      0.00000
     43      14.1047      0.00000
     44      14.1047      0.00000
     45      16.0667      0.00000
     46      16.0785      0.00000
     47      16.3487      0.00000
     48      16.3520      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2208      2.00000
      2     -33.2208      2.00000
      3     -32.4626      2.00000
      4     -32.4626      2.00000
      5     -21.3303      2.00000
      6     -21.3303      2.00000
      7     -21.0939      2.00000
      8     -21.0939      2.00000
      9     -15.5641      2.00000
     10     -15.5641      2.00000
     11     -14.2622      2.00000
     12     -14.2622      2.00000
     13     -13.4875      2.00000
     14     -13.4875      2.00000
     15     -12.9295      2.00000
     16     -12.9295      2.00000
     17     -12.2360      2.00000
     18     -12.2360      2.00000
     19     -11.9266      2.00000
     20     -11.9266      2.00000
     21      -9.9703      2.00000
     22      -9.9703      2.00000
     23      -8.7634      2.00000
     24      -8.7634      2.00000
     25      -8.4011      2.00000
     26      -8.4011      2.00000
     27      -8.0050      2.00000
     28      -8.0050      2.00000
     29       8.2551      0.00000
     30       8.2551      0.00000
     31       8.9715      0.00000
     32       8.9715      0.00000
     33      10.2272      0.00000
     34      10.2272      0.00000
     35      11.7961      0.00000
     36      11.7961      0.00000
     37      12.3333      0.00000
     38      12.3333      0.00000
     39      13.6097      0.00000
     40      13.6097      0.00000
     41      14.5041      0.00000
     42      14.5042      0.00000
     43      14.6288      0.00000
     44      14.6288      0.00000
     45      15.1711      0.00000
     46      15.1712      0.00000
     47      16.5554      0.00000
     48      16.5694      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0457      2.00000
      2     -33.0457      2.00000
      3     -32.6593      2.00000
      4     -32.6593      2.00000
      5     -21.2053      2.00000
      6     -21.2053      2.00000
      7     -20.9637      2.00000
      8     -20.9637      2.00000
      9     -15.3713      2.00000
     10     -15.3713      2.00000
     11     -14.8339      2.00000
     12     -14.8339      2.00000
     13     -13.3357      2.00000
     14     -13.3357      2.00000
     15     -12.7331      2.00000
     16     -12.7331      2.00000
     17     -12.4512      2.00000
     18     -12.4512      2.00000
     19     -11.7824      2.00000
     20     -11.7824      2.00000
     21     -10.0361      2.00000
     22     -10.0361      2.00000
     23      -9.3151      2.00000
     24      -9.3151      2.00000
     25      -8.5294      2.00000
     26      -8.5294      2.00000
     27      -7.9851      2.00000
     28      -7.9851      2.00000
     29       9.2122      0.00000
     30       9.2122      0.00000
     31      10.1260      0.00000
     32      10.1260      0.00000
     33      11.0216      0.00000
     34      11.0216      0.00000
     35      11.8826      0.00000
     36      11.8826      0.00000
     37      12.4964      0.00000
     38      12.4964      0.00000
     39      13.1757      0.00000
     40      13.1757      0.00000
     41      14.1104      0.00000
     42      14.1104      0.00000
     43      14.6341      0.00000
     44      14.6341      0.00000
     45      15.3814      0.00000
     46      15.3817      0.00000
     47      16.2214      0.00000
     48      16.3278      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0351      2.00000
      2     -33.0351      2.00000
      3     -32.6558      2.00000
      4     -32.6558      2.00000
      5     -21.2588      2.00000
      6     -21.2588      2.00000
      7     -21.1418      2.00000
      8     -21.1418      2.00000
      9     -15.2647      2.00000
     10     -15.2647      2.00000
     11     -14.6452      2.00000
     12     -14.6452      2.00000
     13     -13.3887      2.00000
     14     -13.3887      2.00000
     15     -13.0927      2.00000
     16     -13.0927      2.00000
     17     -12.1770      2.00000
     18     -12.1770      2.00000
     19     -11.9006      2.00000
     20     -11.9006      2.00000
     21      -9.8344      2.00000
     22      -9.8344      2.00000
     23      -9.1459      2.00000
     24      -9.1459      2.00000
     25      -8.3327      2.00000
     26      -8.3327      2.00000
     27      -8.0292      2.00000
     28      -8.0292      2.00000
     29       9.1916      0.00000
     30       9.1916      0.00000
     31      10.0095      0.00000
     32      10.0095      0.00000
     33      10.3754      0.00000
     34      10.3754      0.00000
     35      11.1147      0.00000
     36      11.1147      0.00000
     37      12.3139      0.00000
     38      12.3139      0.00000
     39      12.9833      0.00000
     40      12.9833      0.00000
     41      14.7375      0.00000
     42      14.7375      0.00000
     43      15.2097      0.00000
     44      15.2097      0.00000
     45      15.5752      0.00000
     46      15.5753      0.00000
     47      16.3657      0.00000
     48      16.3658      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  -3.708  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.030   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   1.021   0.000   0.001 -19.397  -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   1.010  -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
  1.364   0.054   0.283   0.018  -0.050  -0.119   0.000  -0.001  -0.003  -0.000  -0.000  -0.001   0.001  -0.002   0.003  -0.006
  0.054   0.003   0.012   0.002  -0.004  -0.008  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.283   0.012   0.070  -0.011   0.025   0.054  -0.001   0.002   0.005  -0.000   0.001   0.002  -0.001  -0.000  -0.001   0.003
  0.018   0.002  -0.011   1.135   0.007   0.020   0.053  -0.001   0.000   0.018  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.050  -0.004   0.025   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.019   0.000  -0.009   0.006   0.000  -0.016
 -0.119  -0.008   0.054   0.020  -0.141   0.863   0.000  -0.002   0.052  -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   0.002  -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   0.005   0.000  -0.002   0.052  -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   0.018  -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   0.019   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   0.001  -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   0.006  -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  -0.000   0.003  -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   0.003   0.002   0.047   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   0.009  -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  -0.003  -0.001  -0.032  -0.011  -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    0.0060: real time    0.0066
    FORHF :  cpu time  110.3672: real time  110.2850
    FORNL :  cpu time    0.2210: real time    0.2207
    FORCOR:  cpu time    0.4139: real time    0.4143
    OFIELD:  cpu time    0.0000: real time    0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  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   0.731E+01 -.133E+01 0.299E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.731E+01 0.133E+01 0.299E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.731E+01 -.133E+01 -.299E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.731E+01 0.133E+01 -.299E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.282E+02 0.483E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.282E+02 0.483E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.282E+02 -.483E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.282E+02 -.483E+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   0.406E-01 -.472E+01 0.419E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.406E-01 0.472E+01 0.419E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.406E-01 -.472E+01 -.419E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.406E-01 0.472E+01 -.419E+01
 -----------------------------------------------------------------------------------------------
   -.145E-03 -.379E-04 -.269E-03   0.284E-13 -.284E-13 0.355E-13   0.694E-17 0.355E-14 -.178E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.585688     -1.018070     -1.330084
      1.53639      2.28621      5.36903         0.585688      1.018070     -1.330084
      3.97279      0.03434      3.49807         0.585688     -1.018070      1.330084
      3.33641      4.60676      7.93162        -0.585688      1.018070      1.330084
      2.16840      2.20452      1.52603         6.213988     -4.284428      0.426816
      0.26800      2.43658      5.95958        -6.213988      4.284428      0.426816
      2.70440      4.52507      2.90752        -6.213988     -4.284428     -0.426816
      4.60480      0.11603      7.34107         6.213988      4.284428     -0.426816
      2.40716      3.03203      2.05362        -0.717647     -1.971799     -1.331832
      0.02924      1.60907      6.48717         0.717647      1.971799     -1.331832
      2.46564      0.71148      2.37993         0.717647     -1.971799      1.331832
      4.84356      3.92962      6.81348        -0.717647      1.971799      1.331832
      0.73287      1.45081      0.35202        -0.096482      0.310981      0.210335
      1.70353      3.19029      4.78557         0.096482     -0.310981      0.210335
      4.13993      3.77136      4.08153         0.096482      0.310981     -0.210335
      3.16927      0.86974      8.51508        -0.096482     -0.310981     -0.210335
      0.14082      2.42126      1.66879        -0.624247      0.345002      0.453864
      2.29558      2.21984      6.10234         0.624247     -0.345002      0.453864
      4.73198      0.10071      2.76476         0.624247      0.345002     -0.453864
      2.57722      4.54039      7.19831        -0.624247     -0.345002     -0.453864
      0.89513      3.16894      0.24385        -0.193815      0.509560      0.000891
      1.54127      1.47216      4.67739         0.193815     -0.509560      0.000891
      3.97767      0.84839      4.18970         0.193815      0.509560     -0.000891
      3.33153      3.79271      8.62325        -0.193815     -0.509560     -0.000891
 -----------------------------------------------------------------------------------
    total drift:                               -0.000145     -0.000038     -0.000269


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.41283856 eV

  energy  without entropy=     -219.41283856  energy(sigma->0) =     -219.41283856
 


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


    POTLOK:  cpu time    0.4189: real time    0.4178


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


 writing wavefunctions
     LOOP+:  cpu time 5384.9674: real time 5382.8850
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    66981. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       9608. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      17067. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5387.719
                            User time (sec):     5383.143
                          System time (sec):        4.576
                         Elapsed time (sec):     5385.686
  
                   Maximum memory used (kb):      191272.
                   Average memory used (kb):           0.
  
                          Minor page faults:        52132
                          Major page faults:            0
                 Voluntary context switches:          664
 
 PROFILE, used timers:     192
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         5385.688045                                1   1
    2      rspher_all                            0.014878                              3   2
    3      brgrid                                0.000121                              1   2
    4      fft3d_mpi                             0.773365                            874   2
    5        fftbas_plan_mpi                       0.712172                          874   3
    6          dfftw_execute                         0.256395                       2622   4
    7          map_backward                          0.201513                        804   4
    8            map_gather                            0.037939                      402   5
    9            map_scatter                           0.049109                      402   5
   10          map_forward                           0.227887                        944   4
   11            map_gather                            0.045882                      539   5
   12            map_scatter                           0.043727                      539   5
   13      setdij_                               0.062124                             68   2
   14      phaser                                0.012782                              8   2
   15      rpro_isp                              0.051722                              8   2
   16        fftwav_mpi                            0.035280                           24   3
   17          fftwav                                0.035260                         24   4
   18            fft3d                                 0.027400                       24   5
   19        rpromu                                0.016335                            8   3
   20          crrexp_mul_wave                       0.007400                        576   4
   21          gemm                                  0.008411                        192   4
   22      orthch                                0.018250                              1   2
   23        overl                                 0.000249                            8   3
   24        redis_proj                            0.003087                           24   3
   25        redis_pw                              0.006697                           16   3
   26        orth1                                 0.003661                           16   3
   27        lincom                                0.003439                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_charge                            4.563074                             67   2
   30        soft_charge_sym                       4.264006                           67   3
   31          w1_copy                               0.057360                       1072   4
   32          fftwav_mpi                            1.367439                       1072   4
   33            fftwav                                1.366660                     1072   5
   34              fft3d                                 1.195166                   1072   6
   35          pw_charge                             0.480424                       2412   4
   36          fft3d_mpi                             1.655633                       1407   4
   37            fft3d                                 1.571453                     1340   5
   38            fftbas_plan_mpi                       0.055581                       67   5
   39              dfftw_execute                         0.015151                    201   6
   40              map_backward                          0.038330                    134   6
   41                map_gather                            0.009612                  134   7
   42                map_scatter                           0.001678                  134   7
   43        depsum_sym                            0.171158                           67   3
   44          w1_copy                               0.099200                       1608   4
   45        fft3d_mpi                             0.063756                           67   3
   46          fftbas_plan_mpi                       0.061643                         67   4
   47            dfftw_execute                         0.019835                      201   5
   48            map_backward                          0.038997                      134   5
   49              map_gather                            0.007992                     67   6
   50              map_scatter                           0.008416                     67   6
   51      set_dd_paw                           25.792117                             67   2
   52        set_rsgf_all                          0.000034                           67   3
   53      edwav                              2620.807351                             66   2
   54        phaser                                0.812583                          528   3
   55        fock_acc                           2602.541328                          792   3
   56          w1_gather_glb                        18.901453                        792   4
   57            w1_copy                               0.144121                      792   5
   58            fftwav_mpi                            1.653971                      792   5
   59              fftwav                                1.653115                    792   6
   60                fft3d                                 0.990606                  792   7
   61          w1_copy                               0.969296                      12672   4
   62          fftwav_mpi                           23.491318                      12672   4
   63            fftwav                               23.473043                    12672   5
   64              fft3d                                18.992101                  12672   6
   65          fock_charge_mu                      577.935304                      28512   4
   66            racc0mu_hf                          150.932895                    28512   5
   67          fft3d_mpi                          1312.874149                     928224   4
   68            fft3d                              1311.503927                   928224   5
   69          apply_gfac_exchange                 121.507885                     456192   4
   70          vhamil_trace                        237.696651                     456192   4
   71          rpromu_hf                            94.999810                      28512   4
   72          calc_dllmm_trans                     60.200361                     456192   4
   73          overl_fock                            7.473574                     456192   4
   74          m_sum                                38.965192                        792   4
   75          overl1                                0.033872                        792   4
   76          racc0                                 1.525588                        792   4
   77            crrexp_mul_work_add                   0.434541                    19008   5
   78          fftext_mpi                            2.031993                       1584   4
   79            fft3d_mpi                             1.852563                     1584   5
   80              fft3d                                 1.851026                   1584   6
   81        overl                                 0.038929                         1320   3
   82        redis_proj                            0.419761                         6600   3
   83        redis_pw                              0.997299                         3960   3
   84        fftwav_mpi                            2.477909                         1584   3
   85          fftwav                                2.476346                       1584   4
   86            fft3d                                 1.806782                     1584   5
   87        hamilt_local                          1.900415                          792   3
   88          vhamil                                0.738502                        792   4
   89          kinhamil                              1.157821                        792   4
   90            fftext_mpi                            1.114692                      792   5
   91              fft3d_mpi                             1.019601                    792   6
   92                fft3d                                 1.018476                  792   7
   93        orth1                                 0.168947                          792   3
   94        racc0                                 1.442588                          792   3
   95          crrexp_mul_work_add                   0.452299                      19008   4
   96        fftext_mpi                            1.036342                          792   3
   97          fft3d_mpi                             0.931895                        792   4
   98            fft3d                                 0.931041                      792   5
   99        rpro1                                 1.340837                          792   3
  100          crrexp_mul_wave                       0.380255                      19008   4
  101        eccp                                  1.610689                         2376   3
  102        w1_dscal                              0.202082                          792   3
  103        pdssyex_zheevx                        0.783474                          528   3
  104        lincom                                0.844486                         1056   3
  105        orthch                                0.711399                           66   3
  106          overl                                 0.015662                        528   4
  107          redis_proj                            0.093964                       1584   4
  108          orth1                                 0.306241                       1056   4
  109          lincom                                0.229710                        528   4
  110        redis_pw_over_bands                   0.277599                           66   3
  111          redis_pw_all                          0.277555                         66   4
  112            redis_pw                              0.277114                      528   5
  113      eddiag                             2615.480359                             33   2
  114        phaser                                0.409108                          264   3
  115        fock_acc                           2613.674599                          792   3
  116          w1_gather_glb                        18.868521                        792   4
  117            w1_copy                               0.145891                      792   5
  118            fftwav_mpi                            1.649779                      792   5
  119              fftwav                                1.648969                    792   6
  120                fft3d                                 0.981458                  792   7
  121          w1_copy                               1.026592                      12672   4
  122          fftwav_mpi                           25.532146                      12672   4
  123            fftwav                               25.517534                    12672   5
  124              fft3d                                20.609089                  12672   6
  125          fock_charge_mu                      601.184130                      28512   4
  126            racc0mu_hf                          144.734879                    28512   5
  127          fft3d_mpi                          1309.573735                     928224   4
  128            fft3d                              1308.210464                   928224   5
  129          apply_gfac_exchange                 120.458847                     456192   4
  130          vhamil_trace                        237.739801                     456192   4
  131          rpromu_hf                            92.888069                      28512   4
  132          calc_dllmm_trans                     60.191570                     456192   4
  133          overl_fock                            7.340196                     456192   4
  134          m_sum                                32.894847                        792   4
  135          overl1                                0.034286                        792   4
  136          racc0                                 1.522723                        792   4
  137            crrexp_mul_work_add                   0.433594                    19008   5
  138          fftext_mpi                            2.046816                       1584   4
  139            fft3d_mpi                             1.865952                     1584   5
  140              fft3d                                 1.864418                   1584   6
  141        fftwav_mpi                            1.002830                          792   3
  142          fftwav                                1.002305                        792   4
  143            fft3d                                 0.872764                      792   5
  144        eccp                                  0.190648                          792   3
  145        w1_dot                                0.027484                          792   3
  146      force_and_stress                    111.566709                              1   2
  147        forloc                                0.006543                            1   3
  148        rspher_all                            0.014838                            3   3
  149        phaser                                0.013218                            8   3
  150        rproxyz                               0.389799                            8   3
  151          rspher_all                            0.244689                         32   4
  152          rpro_isp                              0.144767                         24   4
  153            fftwav_mpi                            0.106077                       72   5
  154              fftwav                                0.106020                     72   6
  155                fft3d                                 0.085119                   72   7
  156            rpromu                                0.038423                       24   5
  157              crrexp_mul_wave                       0.014742                   1728   6
  158              gemm                                  0.022370                    576   6
  159        w1_copy                               0.027596                          408   3
  160        fftwav_mpi                            0.696675                          408   3
  161          fftwav                                0.696096                        408   4
  162            fft3d                                 0.565652                      408   5
  163        fft3d_mpi                            42.621385                        28139   3
  164          fft3d                                42.560885                      28128   4
  165          fftbas_plan_mpi                       0.009265                         11   4
  166            dfftw_execute                         0.003348                       33   5
  167            map_backward                          0.003098                       12   5
  168              map_gather                            0.000551                      6   6
  169              map_scatter                           0.000725                      6   6
  170            map_forward                           0.002477                       10   5
  171              map_gather                            0.000589                      5   6
  172              map_scatter                           0.000431                      5   6
  173        apply_gfac                            3.858635                        13824   3
  174        rpro1_hf                             26.866091                        55296   3
  175        calc_dllmm_trans                     10.105018                        55296   3
  176        eccp_nl_fock                          1.855561                       995328   3
  177        fornlr                                0.215300                            1   3
  178          rspher_all                            0.025983                          3   4
  179          phaser                                0.038014                         24   4
  180          rpro_isp                              0.147158                         24   4
  181            fftwav_mpi                            0.105706                       72   5
  182              fftwav                                0.105657                     72   6
  183                fft3d                                 0.085932                   72   7
  184            rpromu                                0.041223                       24   5
  185              crrexp_mul_wave                       0.016960                   1728   6
  186              gemm                                  0.022906                    576   6
  187        fordep                                0.004778                            1   3
  188          setdij_                               0.004696                          6   4
  189        setdij_                               0.000741                            1   3
  190        set_dd_paw                            0.384254                            1   3
  191          set_rsgf_all                          0.000001                          1   4
  192        forhar                                0.002964                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                2715.723758     1921620
 fock_charge_mu                        883.451660       57024
 vhamil_trace                          475.436452      912384
 racc0mu_hf                            295.667774       57024
 apply_gfac_exchange                   241.966732      912384
 fock_acc                              206.307204        1584
 rpromu_hf                             187.887879       57024
 calc_dllmm_trans                      130.496950      967680
 m_sum                                  71.860039        1584
 w1_gather_glb                          34.176213        1584
 rpro1_hf                               26.866091       55296
 set_dd_paw                             26.176336          68
 force_and_stress                       24.503311           1
 overl_fock                             14.813770      912384
 fftwav                                 11.868936       30952
 total_time                              6.545193           1
 apply_gfac                              3.858635       13824
 edwav                                   3.200684          66
 racc0                                   3.170464        2376
 fft3d_mpi                               2.881683     1891687
 w1_copy                                 2.470055       30016
 eccp_nl_fock                            1.855561      995328
 eccp                                    1.801338        3168
 crrexp_mul_work_add                     1.320434       57024
 phaser                                  1.285705         832
 redis_pw                                1.281110        4504
 lincom                                  1.077635        1592
 rpro1                                   0.960582         792
 pdssyex_zheevx                          0.783474         528
 vhamil                                  0.738502         792
 soft_charge_sym                         0.703150          67
 fftext_mpi                              0.559833        4752
 redis_proj                              0.516812        8208
 pw_charge                               0.480424        2412
 orth1                                   0.478848        1864
 crrexp_mul_wave                         0.419357       23040
 rspher_all                              0.300388          41
 dfftw_execute                           0.294729        3057
 w1_dscal                                0.202082         792
 eddiag                                  0.175690          33
 map_backward                            0.165914        1084
 map_forward                             0.139735         954
 map_scatter                             0.104087        1153
 map_gather                              0.102565        1153
 depsum_sym                              0.071958          67
 overl1                                  0.068157        1584
 setdij_                                 0.067561          75
 orthch                                  0.066938          67
 set_charge                              0.064154          67
 overl                                   0.054840        1856
 gemm                                    0.053688        1344
 kinhamil                                0.043130         792
 fftwav_mpi                              0.038124       30952
 fftbas_plan_mpi                         0.031631        1019
 w1_dot                                  0.027484         792
 forloc                                  0.006543           1
 fornlr                                  0.004145           1
 hamilt_local                            0.004092         792
 rpromu                                  0.003191          56
 forhar                                  0.002964           1
 rpro_isp                                0.000604          56
 redis_pw_all                            0.000441          66
 rproxyz                                 0.000343           8
 brgrid                                  0.000121           1
 fordep                                  0.000082           1
 redis_pw_over_bands                     0.000044          67
 set_rsgf_all                            0.000035          68
 ---------------------------------------------------------------
  summed up times    5385.68804502487     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           5385.688045           1
 fock_acc                             5216.215927        1584
 fft3d                                2715.723758     1921620
 fft3d_mpi                            2673.232033     1891687
 edwav                                2620.807351          66
 eddiag                               2615.480359          33
 fock_charge_mu                       1179.119434       57024
 vhamil_trace                          475.436452      912384
 racc0mu_hf                            295.667774       57024
 apply_gfac_exchange                   241.966732      912384
 rpromu_hf                             187.887879       57024
 calc_dllmm_trans                      130.496950      967680
 force_and_stress                      111.566709           1
 m_sum                                  71.860039        1584
 fftwav_mpi                             58.119129       30952
 fftwav                                 58.081004       30952
 w1_gather_glb                          37.769974        1584
 rpro1_hf                               26.866091       55296
 set_dd_paw                             26.176371          68
 overl_fock                             14.813770      912384
 fftext_mpi                              6.229842        4752
 set_charge                              4.563074          67
 racc0                                   4.490898        2376
 soft_charge_sym                         4.264006          67
 apply_gfac                              3.858635       13824
 w1_copy                                 2.470055       30016
 hamilt_local                            1.900415         792
 eccp_nl_fock                            1.855561      995328
 eccp                                    1.801338        3168
 rpro1                                   1.340837         792
 crrexp_mul_work_add                     1.320434       57024
 phaser                                  1.285705         832
 redis_pw                                1.281110        4504
 kinhamil                                1.157821         792
 lincom                                  1.077635        1592
 fftbas_plan_mpi                         0.838660        1019
 pdssyex_zheevx                          0.783474         528
 vhamil                                  0.738502         792
 orthch                                  0.729649          67
 redis_proj                              0.516812        8208
 pw_charge                               0.480424        2412
 orth1                                   0.478848        1864
 crrexp_mul_wave                         0.419357       23040
 rproxyz                                 0.389799           8
 rpro_isp                                0.343648          56
 rspher_all                              0.300388          41
 dfftw_execute                           0.294729        3057
 map_backward                            0.281937        1084
 redis_pw_over_bands                     0.277599          67
 redis_pw_all                            0.277555          66
 map_forward                             0.230365         954
 fornlr                                  0.215300           1
 w1_dscal                                0.202082         792
 depsum_sym                              0.171158          67
 map_scatter                             0.104087        1153
 map_gather                              0.102565        1153
 rpromu                                  0.095981          56
 overl1                                  0.068157        1584
 setdij_                                 0.067561          75
 overl                                   0.054840        1856
 gemm                                    0.053688        1344
 w1_dot                                  0.027484         792
 forloc                                  0.006543           1
 fordep                                  0.004778           1
 forhar                                  0.002964           1
 brgrid                                  0.000121           1
 set_rsgf_all                            0.000035          68
 ---------------------------------------------------------------
 
Profiling took   2.888207  1.244737  0.003886  0.003813 seconds
Profiling took   3.476762 seconds
