 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  05:45:55
 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] = [ 15.05, 30.44] = [ 63.43,259.50] Ry 
 Optimized for a Real-space Cutoff    1.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    15.050     6.079    0.23E-04    0.44E-05    0.17E-07
   0     10    15.050     8.448    0.48E-04    0.16E-04    0.35E-06
   0     10    15.050    93.958    0.69E-04    0.90E-04    0.66E-06
   1      9    15.050     2.481    0.19E-04    0.12E-04    0.15E-06
   1      9    15.050     1.887    0.95E-05    0.26E-04    0.40E-06
   1      9    15.050     2.079    0.48E-03    0.45E-03    0.50E-06
   2      9    15.050     1.845    0.29E-04    0.96E-04    0.30E-06
   2      9    15.050     2.455    0.58E-04    0.19E-03    0.41E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 15.05, 30.44] = [ 63.43,259.50] Ry 
 Optimized for a Real-space Cutoff    0.98 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    15.050     6.557    0.34E-03    0.16E-03    0.65E-06
   0      9    15.050     3.513    0.41E-03    0.21E-03    0.79E-06
   0      9    15.050     0.493    0.27E-03    0.17E-03    0.55E-06
   1      8    15.050     1.858    0.24E-03    0.29E-03    0.35E-06
   1      8    15.050     1.158    0.20E-03    0.11E-03    0.50E-06
   1      8    15.050     1.099    0.34E-03    0.49E-03    0.53E-06
   2      8    15.050     3.124    0.35E-03    0.46E-03    0.32E-06
   2      8    15.050     2.755    0.29E-03    0.38E-03    0.29E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 15.12, 30.71] = [ 64.00,264.06] 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    15.118    34.671    0.40E-03    0.79E-03    0.16E-06
   0      8    15.118    17.046    0.39E-03    0.76E-03    0.15E-06
   1      7    15.118     4.271    0.42E-03    0.14E-04    0.30E-06
   1      7    15.118     3.806    0.33E-03    0.11E-04    0.28E-06
   2      7    15.118     2.486    0.43E-03    0.11E-02    0.21E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0205 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0015 (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 =  90720
   max r-space proj   IRMAX =   2351   max aug-charges    IRDMAX=   2922
   dimension x,y,z NGX =    36 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    72 NGYF=   72 NGZF=  140
   support grid    NGXF=    72 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    36 NGY =   34 NGZ =   65
 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  =  900.0 eV  66.15 Ry    8.13 a.u.  11.92 11.35 21.69*2*pi/ulx,y,z
   ENINI  =  900.0     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  :      900.00
  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  :      900.00
  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:   12323
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   12324
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   12251
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   12289
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   12300
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   12284
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   12262
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   12310

 maximum and minimum number of plane-waves per node :     12324    12251

 maximum number of plane-waves:     12324
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   11   IZMAX=   21
   IXMIN=  -12   IYMIN=  -11   IZMIN=  -22

 WARNING: aliasing errors must be expected set NGX to  48 to avoid them
 WARNING: aliasing errors must be expected set NGY to  46 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  88 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   3600.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   3600.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   3600.0
 Maximum index for augmentation-charges in exchange          656
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    63375. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       8914. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      14652. kBytes
 
     INWAV:  cpu time    0.2680: real time    0.2688
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 43
  (NGX  = 72   NGY  = 72   NGZ  =140)
  gives a total of  22747 points

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


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


 Maximum index for non-local projection operator         2236
 Maximum index for augmentation-charges          368 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0300: real time    0.0304
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   68.9535: real time   68.9164
    CORREC:  cpu time   69.4444: real time   69.3953
    CHARGE:  cpu time    0.0580: real time    0.0575
    --------------------------------------------
      LOOP:  cpu time  138.8769: real time  138.7919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169671E+03  (-0.1376647E+01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4077667 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.27664117
  -exchange      EXHF   =       670.39099997
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.59322992    -2618.38539200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.60325269
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -216.96710620 eV

  energy without entropy =     -216.96710620  energy(sigma->0) =     -216.96710620
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0294
    SETDIJ:  cpu time    0.3879: real time    0.3866
    TRIAL :  cpu time   69.3125: real time   69.2610
    CORREC:  cpu time   69.3815: real time   69.3304
    CHARGE:  cpu time    0.0560: real time    0.0566
    --------------------------------------------
      LOOP:  cpu time  139.1678: real time  139.0658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378020E+01  (-0.4965131E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4222027 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1217.33813053
  -exchange      EXHF   =       671.36742504
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2433.35269312    -2435.84083747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.20022566
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34512574 eV

  energy without entropy =     -218.34512574  energy(sigma->0) =     -218.34512574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0292
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   69.0815: real time   69.0308
    CORREC:  cpu time   69.1725: real time   69.1225
    CHARGE:  cpu time    0.0570: real time    0.0570
    --------------------------------------------
      LOOP:  cpu time  138.7269: real time  138.6278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4922058E+00  (-0.3798487E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4621917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.98363733
  -exchange      EXHF   =       672.63482835
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.39880930    -2595.93185788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.26942369
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -218.83733150 eV

  energy without entropy =     -218.83733150  energy(sigma->0) =     -218.83733150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   69.0415: real time   68.9906
    CORREC:  cpu time   69.2575: real time   69.2079
    CHARGE:  cpu time    0.0560: real time    0.0566
    --------------------------------------------
      LOOP:  cpu time  138.7719: real time  138.6728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3907552E+00  (-0.6980321E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4658984 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.00684726
  -exchange      EXHF   =       675.70530883
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.13116554    -2579.76904681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.60261678
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.22808673 eV

  energy without entropy =     -219.22808673  energy(sigma->0) =     -219.22808673
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   69.1055: real time   69.0548
    CORREC:  cpu time   69.2445: real time   69.1938
    CHARGE:  cpu time    0.0560: real time    0.0571
    --------------------------------------------
      LOOP:  cpu time  138.8219: real time  138.7233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6960045E-01  (-0.6042867E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4689660 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.80223164
  -exchange      EXHF   =       676.07223152
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.94877998    -2554.59370855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.23670824
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.29768718 eV

  energy without entropy =     -219.29768718  energy(sigma->0) =     -219.29768718
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0292
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   69.0465: real time   68.9974
    CORREC:  cpu time   69.2115: real time   69.1616
    CHARGE:  cpu time    0.0570: real time    0.0569
    --------------------------------------------
      LOOP:  cpu time  138.7329: real time  138.6335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6057266E-01  (-0.1962383E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4714056 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.61271310
  -exchange      EXHF   =       676.24059340
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.33258911    -2559.97824405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.65443495
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35825984 eV

  energy without entropy =     -219.35825984  energy(sigma->0) =     -219.35825984
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0293
    SETDIJ:  cpu time    0.3879: real time    0.3864
    TRIAL :  cpu time   69.1425: real time   69.0930
    CORREC:  cpu time   69.2545: real time   69.2063
    CHARGE:  cpu time    0.0570: real time    0.0576
    --------------------------------------------
      LOOP:  cpu time  138.8719: real time  138.7742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1961150E-01  (-0.1771972E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4719504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1232.63982026
  -exchange      EXHF   =       676.73461500
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.05855922    -2579.71317520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.13199986
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37787134 eV

  energy without entropy =     -219.37787134  energy(sigma->0) =     -219.37787134
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   69.0685: real time   69.0183
    CORREC:  cpu time   69.2165: real time   69.1670
    CHARGE:  cpu time    0.0500: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time  138.7519: real time  138.9039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1771781E-01  (-0.4979689E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4736331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.10261366
  -exchange      EXHF   =       677.36288589
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2572.09853317    -2574.76086381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30748050
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39558915 eV

  energy without entropy =     -219.39558915  energy(sigma->0) =     -219.39558915
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0291
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   69.0655: real time   69.0136
    CORREC:  cpu time   69.2395: real time   69.1884
    CHARGE:  cpu time    0.0580: real time    0.0574
    --------------------------------------------
      LOOP:  cpu time  138.7789: real time  138.6769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4977796E-02  (-0.2921411E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4753231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.98386938
  -exchange      EXHF   =       677.39614262
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2571.96830939    -2574.63524832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.45985102
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40056695 eV

  energy without entropy =     -219.40056695  energy(sigma->0) =     -219.40056695
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0292
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   69.0975: real time   69.0462
    CORREC:  cpu time   69.1495: real time   69.0983
    CHARGE:  cpu time    0.0570: real time    0.0566
    --------------------------------------------
      LOOP:  cpu time  138.7199: real time  138.6179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923753E-02  (-0.1163085E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4762774 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.67693911
  -exchange      EXHF   =       677.36799062
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2574.19341073    -2576.86404050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73786220
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40349070 eV

  energy without entropy =     -219.40349070  energy(sigma->0) =     -219.40349070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   69.1125: real time   69.0631
    CORREC:  cpu time   69.2375: real time   69.1871
    CHARGE:  cpu time    0.0560: real time    0.0567
    --------------------------------------------
      LOOP:  cpu time  138.8229: real time  138.7242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163074E-02  (-0.7584262E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4770761 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.62970856
  -exchange      EXHF   =       677.37150152
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2574.25606086    -2576.92862906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78782830
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40465378 eV

  energy without entropy =     -219.40465378  energy(sigma->0) =     -219.40465378
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   69.0505: real time   69.0000
    CORREC:  cpu time   69.1595: real time   69.1095
    CHARGE:  cpu time    0.0570: real time    0.0572
    --------------------------------------------
      LOOP:  cpu time  138.6839: real time  138.5842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7585066E-03  (-0.2494411E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4774175 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.70964673
  -exchange      EXHF   =       677.39443128
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2574.30995050    -2576.98430408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72979301
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40541228 eV

  energy without entropy =     -219.40541228  energy(sigma->0) =     -219.40541228
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0293
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   69.1045: real time   69.0543
    CORREC:  cpu time   69.2235: real time   69.1739
    CHARGE:  cpu time    0.0570: real time    0.0575
    --------------------------------------------
      LOOP:  cpu time  138.8029: real time  138.7025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2495980E-03  (-0.1795075E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4776202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78719663
  -exchange      EXHF   =       677.41091785
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2575.22492929    -2577.90027897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66798318
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40566188 eV

  energy without entropy =     -219.40566188  energy(sigma->0) =     -219.40566188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   69.1215: real time   69.0703
    CORREC:  cpu time   69.3035: real time   69.2555
    CHARGE:  cpu time    0.0570: real time    0.0570
    --------------------------------------------
      LOOP:  cpu time  138.8979: real time  138.8002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1795149E-03  (-0.8699749E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4777591 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.83481403
  -exchange      EXHF   =       677.42145270
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2575.99445594    -2578.67062414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.63026163
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40584140 eV

  energy without entropy =     -219.40584140  energy(sigma->0) =     -219.40584140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time   69.1155: real time   69.0646
    CORREC:  cpu time   69.2575: real time   69.2083
    CHARGE:  cpu time    0.0570: real time    0.0574
    --------------------------------------------
      LOOP:  cpu time  138.8469: real time  138.7483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8684835E-04  (-0.5442936E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4779553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82830209
  -exchange      EXHF   =       677.42120554
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2576.36761977    -2579.04431766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.63608357
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40592824 eV

  energy without entropy =     -219.40592824  energy(sigma->0) =     -219.40592824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   69.0915: real time   69.0402
    CORREC:  cpu time   69.1925: real time   69.1406
    CHARGE:  cpu time    0.0570: real time    0.0577
    --------------------------------------------
      LOOP:  cpu time  138.7579: real time  138.6560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5441810E-04  (-0.3689968E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4781961 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79079589
  -exchange      EXHF   =       677.41511116
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2576.65823438    -2579.33549943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66698263
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40598266 eV

  energy without entropy =     -219.40598266  energy(sigma->0) =     -219.40598266
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   69.1355: real time   69.0832
    CORREC:  cpu time   69.2235: real time   69.1729
    CHARGE:  cpu time    0.0500: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time  138.8259: real time  138.9852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3681782E-04  (-0.1931116E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4784452 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75684567
  -exchange      EXHF   =       677.40971340
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2576.97554949    -2579.65341018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69497627
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40601948 eV

  energy without entropy =     -219.40601948  energy(sigma->0) =     -219.40601948
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0291
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   69.0545: real time   69.0046
    CORREC:  cpu time   69.2295: real time   69.1776
    CHARGE:  cpu time    0.0570: real time    0.0572
    --------------------------------------------
      LOOP:  cpu time  138.7579: real time  138.6569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1931373E-04  (-0.1435071E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4786747 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74450857
  -exchange      EXHF   =       677.40813842
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.42769686    -2580.10611467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70520059
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40603879 eV

  energy without entropy =     -219.40603879  energy(sigma->0) =     -219.40603879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   69.0595: real time   69.0102
    CORREC:  cpu time   69.2425: real time   69.1909
    CHARGE:  cpu time    0.0560: real time    0.0569
    --------------------------------------------
      LOOP:  cpu time  138.7749: real time  138.6753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433978E-04  (-0.6556931E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4787836 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73855713
  -exchange      EXHF   =       677.40775365
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.81060741    -2580.48953138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71027544
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40605313 eV

  energy without entropy =     -219.40605313  energy(sigma->0) =     -219.40605313
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   69.1235: real time   69.0721
    CORREC:  cpu time   69.2605: real time   69.2105
    CHARGE:  cpu time    0.0560: real time    0.0566
    --------------------------------------------
      LOOP:  cpu time  138.8569: real time  138.7568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6553395E-05  (-0.4713711E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4788804 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73384647
  -exchange      EXHF   =       677.40713532
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.97159515    -2580.65076659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71412685
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40605969 eV

  energy without entropy =     -219.40605969  energy(sigma->0) =     -219.40605969
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0293
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time   69.1315: real time   69.0815
    CORREC:  cpu time   69.2525: real time   69.2032
    CHARGE:  cpu time    0.0570: real time    0.0573
    --------------------------------------------
      LOOP:  cpu time  138.8589: real time  138.7605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4712355E-05  (-0.2828767E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4789712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72693278
  -exchange      EXHF   =       677.40569080
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.17632228    -2580.85572397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71937049
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40606440 eV

  energy without entropy =     -219.40606440  energy(sigma->0) =     -219.40606440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0293
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   69.1285: real time   69.0776
    CORREC:  cpu time   69.2545: real time   69.2055
    CHARGE:  cpu time    0.0570: real time    0.0567
    --------------------------------------------
      LOOP:  cpu time  138.8559: real time  138.7574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2832493E-05  (-0.1790683E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4790501 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72212539
  -exchange      EXHF   =       677.40434531
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.43454620    -2581.11417038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72261273
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40606723 eV

  energy without entropy =     -219.40606723  energy(sigma->0) =     -219.40606723
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0293
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   69.1535: real time   69.1018
    CORREC:  cpu time   69.4064: real time   69.3559
    CHARGE:  cpu time    0.0570: real time    0.0580
    --------------------------------------------
      LOOP:  cpu time  139.0339: real time  138.9332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1788681E-05  (-0.1199078E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4791072 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72056045
  -exchange      EXHF   =       677.40359151
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.66653046    -2581.34635292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72322737
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40606902 eV

  energy without entropy =     -219.40606902  energy(sigma->0) =     -219.40606902
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   69.2985: real time   69.2502
    CORREC:  cpu time   69.4474: real time   69.3983
    CHARGE:  cpu time    0.0570: real time    0.0575
    --------------------------------------------
      LOOP:  cpu time  139.2208: real time  139.1238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194075E-05  (-0.7680876E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4791525 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72143437
  -exchange      EXHF   =       677.40344442
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.80798605    -2581.48795696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72205912
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40607022 eV

  energy without entropy =     -219.40607022  energy(sigma->0) =     -219.40607022
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   69.3425: real time   69.2909
    CORREC:  cpu time   69.4184: real time   69.3677
    CHARGE:  cpu time    0.0570: real time    0.0583
    --------------------------------------------
      LOOP:  cpu time  139.2358: real time  139.1344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7577419E-06  (-0.5094558E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4791874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72338351
  -exchange      EXHF   =       677.40359450
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.93638899    -2581.61647301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72014770
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40607097 eV

  energy without entropy =     -219.40607097  energy(sigma->0) =     -219.40607097
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   69.3005: real time   69.2486
    CORREC:  cpu time   69.4254: real time   69.3769
    CHARGE:  cpu time    0.0500: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time  139.1928: real time  139.3889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5066661E-06  (-0.3783530E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4792214 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72515371
  -exchange      EXHF   =       677.40378865
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.04475431    -2581.72492094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71848955
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40607148 eV

  energy without entropy =     -219.40607148  energy(sigma->0) =     -219.40607148
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0291
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   69.2785: real time   69.2290
    CORREC:  cpu time   69.3555: real time   69.3059
    CHARGE:  cpu time    0.0580: real time    0.0581
    --------------------------------------------
      LOOP:  cpu time  139.1089: real time  139.0108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3813650E-06  (-0.2661443E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4792518 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72655804
  -exchange      EXHF   =       677.40392920
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.16087819    -2581.84112071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71715026
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40607186 eV

  energy without entropy =     -219.40607186  energy(sigma->0) =     -219.40607186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0291
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   69.2955: real time   69.2454
    CORREC:  cpu time   69.3475: real time   69.2986
    CHARGE:  cpu time    0.0580: real time    0.0580
    --------------------------------------------
      LOOP:  cpu time  139.1179: real time  139.0196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2758595E-06  (-0.2125717E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4792832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72756726
  -exchange      EXHF   =       677.40401815
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.26119388    -2581.94150182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71616483
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40607214 eV

  energy without entropy =     -219.40607214  energy(sigma->0) =     -219.40607214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   69.3035: real time   69.2515
    CORREC:  cpu time   69.3895: real time   69.3395
    CHARGE:  cpu time    0.0570: real time    0.0579
    --------------------------------------------
      LOOP:  cpu time  139.1668: real time  139.0668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2100435E-06  (-0.9149045E-07)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4793009 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72853238
  -exchange      EXHF   =       677.40409927
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.36291594    -2582.04328964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71521530
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40607235 eV

  energy without entropy =     -219.40607235  energy(sigma->0) =     -219.40607235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0292
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   69.2555: real time   69.2034
    CORREC:  cpu time   69.4055: real time   69.3549
    CHARGE:  cpu time    0.0570: real time    0.0573
    --------------------------------------------
      LOOP:  cpu time  139.1338: real time  139.0333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9653627E-07  (-0.6089672E-07)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4793090 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72912144
  -exchange      EXHF   =       677.40415610
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.42259754    -2582.10300726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71464714
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40607244 eV

  energy without entropy =     -219.40607244  energy(sigma->0) =     -219.40607244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5695


 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 -86.8940       2 -86.8940       3 -86.8940       4 -86.8940       5 -79.4205
       6 -79.4205       7 -79.4205       8 -79.4205       9 -20.6530      10 -20.6530
      11 -20.6530      12 -20.6530      13 -17.8632      14 -17.8632      15 -17.8632
      16 -17.8632      17 -18.0599      18 -18.0599      19 -18.0599      20 -18.0599
      21 -18.0004      22 -18.0004      23 -18.0004      24 -18.0004
 
 
 
 E-fermi :  -7.6783     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2616      2.00000
      2     -33.2058      2.00000
      3     -32.4853      2.00000
      4     -32.4406      2.00000
      5     -21.3996      2.00000
      6     -21.2096      2.00000
      7     -21.0160      2.00000
      8     -20.7511      2.00000
      9     -15.7407      2.00000
     10     -15.4432      2.00000
     11     -14.5111      2.00000
     12     -14.5071      2.00000
     13     -13.4511      2.00000
     14     -13.3713      2.00000
     15     -12.7641      2.00000
     16     -12.6931      2.00000
     17     -12.6287      2.00000
     18     -12.3253      2.00000
     19     -11.9285      2.00000
     20     -11.7008      2.00000
     21     -10.0369      2.00000
     22      -9.9223      2.00000
     23      -9.2622      2.00000
     24      -8.9859      2.00000
     25      -8.7476      2.00000
     26      -8.1678      2.00000
     27      -8.0673      2.00000
     28      -7.9671      2.00000
     29       8.0466      0.00000
     30       8.3246      0.00000
     31       8.9527      0.00000
     32       9.4571      0.00000
     33      10.5464      0.00000
     34      11.8920      0.00000
     35      12.3036      0.00000
     36      12.3431      0.00000
     37      12.3833      0.00000
     38      13.0585      0.00000
     39      13.5879      0.00000
     40      13.7851      0.00000
     41      13.8631      0.00000
     42      14.5403      0.00000
     43      14.5539      0.00000
     44      14.8218      0.00000
     45      15.4803      0.00000
     46      15.4896      0.00000
     47      15.5789      0.00000
     48      15.7201      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2349      2.00000
      2     -33.2067      2.00000
      3     -32.4740      2.00000
      4     -32.4520      2.00000
      5     -21.3630      2.00000
      6     -21.2681      2.00000
      7     -21.1644      2.00000
      8     -21.0487      2.00000
      9     -15.6310      2.00000
     10     -15.4859      2.00000
     11     -14.3569      2.00000
     12     -14.1817      2.00000
     13     -13.5311      2.00000
     14     -13.3681      2.00000
     15     -13.1648      2.00000
     16     -12.7479      2.00000
     17     -12.3573      2.00000
     18     -12.0730      2.00000
     19     -11.9785      2.00000
     20     -11.9152      2.00000
     21     -10.0196      2.00000
     22      -9.9335      2.00000
     23      -8.8149      2.00000
     24      -8.6670      2.00000
     25      -8.6377      2.00000
     26      -8.1931      2.00000
     27      -8.0797      2.00000
     28      -7.9401      2.00000
     29       7.7252      0.00000
     30       8.3984      0.00000
     31       8.8253      0.00000
     32       9.7292      0.00000
     33      10.0308      0.00000
     34      10.6124      0.00000
     35      11.0587      0.00000
     36      12.1699      0.00000
     37      12.2679      0.00000
     38      12.3961      0.00000
     39      13.3874      0.00000
     40      13.7551      0.00000
     41      14.4928      0.00000
     42      14.7056      0.00000
     43      14.7949      0.00000
     44      14.9753      0.00000
     45      15.2119      0.00000
     46      15.5603      0.00000
     47      16.2481      0.00000
     48      16.4267      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0631      2.00000
      2     -33.0277      2.00000
      3     -32.6672      2.00000
      4     -32.6527      2.00000
      5     -21.2123      2.00000
      6     -21.1597      2.00000
      7     -21.0744      2.00000
      8     -20.8863      2.00000
      9     -15.4970      2.00000
     10     -15.2145      2.00000
     11     -14.8957      2.00000
     12     -14.7981      2.00000
     13     -13.3270      2.00000
     14     -13.3105      2.00000
     15     -12.7769      2.00000
     16     -12.7497      2.00000
     17     -12.5330      2.00000
     18     -12.3854      2.00000
     19     -11.8162      2.00000
     20     -11.6993      2.00000
     21     -10.1946      2.00000
     22      -9.7218      2.00000
     23      -9.6693      2.00000
     24      -9.0720      2.00000
     25      -8.5154      2.00000
     26      -8.5034      2.00000
     27      -8.1832      2.00000
     28      -7.8768      2.00000
     29       8.8632      0.00000
     30       9.5554      0.00000
     31       9.5722      0.00000
     32      10.4841      0.00000
     33      11.0296      0.00000
     34      11.2937      0.00000
     35      11.5852      0.00000
     36      12.2536      0.00000
     37      12.6004      0.00000
     38      12.7388      0.00000
     39      13.1496      0.00000
     40      13.6440      0.00000
     41      13.7778      0.00000
     42      14.0548      0.00000
     43      14.3361      0.00000
     44      14.5807      0.00000
     45      14.9657      0.00000
     46      16.0226      0.00000
     47      16.0912      0.00000
     48      16.4557      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0441      2.00000
      2     -33.0263      2.00000
      3     -32.6597      2.00000
      4     -32.6525      2.00000
      5     -21.2541      2.00000
      6     -21.2456      2.00000
      7     -21.2064      2.00000
      8     -21.0893      2.00000
      9     -15.3368      2.00000
     10     -15.2246      2.00000
     11     -14.6275      2.00000
     12     -14.6119      2.00000
     13     -13.4512      2.00000
     14     -13.3892      2.00000
     15     -13.2176      2.00000
     16     -12.8838      2.00000
     17     -12.2655      2.00000
     18     -12.1418      2.00000
     19     -11.9015      2.00000
     20     -11.8686      2.00000
     21      -9.9171      2.00000
     22      -9.7503      2.00000
     23      -9.2315      2.00000
     24      -9.0511      2.00000
     25      -8.4087      2.00000
     26      -8.2959      2.00000
     27      -8.1382      2.00000
     28      -7.9019      2.00000
     29       8.7878      0.00000
     30       9.4245      0.00000
     31       9.5927      0.00000
     32      10.2132      0.00000
     33      10.5563      0.00000
     34      10.7737      0.00000
     35      10.8103      0.00000
     36      11.3969      0.00000
     37      12.3209      0.00000
     38      12.5009      0.00000
     39      12.9994      0.00000
     40      13.5007      0.00000
     41      13.9681      0.00000
     42      14.4892      0.00000
     43      14.7768      0.00000
     44      15.0166      0.00000
     45      15.5936      0.00000
     46      16.2137      0.00000
     47      16.4242      0.00000
     48      16.7139      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2345      2.00000
      2     -33.2345      2.00000
      3     -32.4621      2.00000
      4     -32.4621      2.00000
      5     -21.3360      2.00000
      6     -21.3360      2.00000
      7     -20.8516      2.00000
      8     -20.8516      2.00000
      9     -15.6067      2.00000
     10     -15.6067      2.00000
     11     -14.4947      2.00000
     12     -14.4947      2.00000
     13     -13.3981      2.00000
     14     -13.3981      2.00000
     15     -12.7855      2.00000
     16     -12.7855      2.00000
     17     -12.4296      2.00000
     18     -12.4296      2.00000
     19     -11.8345      2.00000
     20     -11.8345      2.00000
     21      -9.9682      2.00000
     22      -9.9682      2.00000
     23      -9.1537      2.00000
     24      -9.1537      2.00000
     25      -8.4222      2.00000
     26      -8.4222      2.00000
     27      -8.0208      2.00000
     28      -8.0208      2.00000
     29       8.2281      0.00000
     30       8.2281      0.00000
     31       9.2316      0.00000
     32       9.2316      0.00000
     33      11.0680      0.00000
     34      11.0680      0.00000
     35      12.3757      0.00000
     36      12.3757      0.00000
     37      12.7770      0.00000
     38      12.7770      0.00000
     39      13.3770      0.00000
     40      13.3770      0.00000
     41      13.9445      0.00000
     42      13.9445      0.00000
     43      14.1053      0.00000
     44      14.1053      0.00000
     45      16.0563      0.00000
     46      16.1199      0.00000
     47      16.3460      0.00000
     48      16.3534      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2210      2.00000
      2     -33.2210      2.00000
      3     -32.4628      2.00000
      4     -32.4628      2.00000
      5     -21.3291      2.00000
      6     -21.3291      2.00000
      7     -21.0927      2.00000
      8     -21.0927      2.00000
      9     -15.5635      2.00000
     10     -15.5635      2.00000
     11     -14.2618      2.00000
     12     -14.2618      2.00000
     13     -13.4871      2.00000
     14     -13.4871      2.00000
     15     -12.9292      2.00000
     16     -12.9292      2.00000
     17     -12.2358      2.00000
     18     -12.2358      2.00000
     19     -11.9264      2.00000
     20     -11.9264      2.00000
     21      -9.9697      2.00000
     22      -9.9697      2.00000
     23      -8.7628      2.00000
     24      -8.7628      2.00000
     25      -8.4006      2.00000
     26      -8.4006      2.00000
     27      -8.0045      2.00000
     28      -8.0045      2.00000
     29       8.2555      0.00000
     30       8.2555      0.00000
     31       8.9718      0.00000
     32       8.9718      0.00000
     33      10.2275      0.00000
     34      10.2275      0.00000
     35      11.7963      0.00000
     36      11.7963      0.00000
     37      12.3335      0.00000
     38      12.3335      0.00000
     39      13.6099      0.00000
     40      13.6099      0.00000
     41      14.5042      0.00000
     42      14.5042      0.00000
     43      14.6292      0.00000
     44      14.6293      0.00000
     45      15.1718      0.00000
     46      15.1719      0.00000
     47      16.5557      0.00000
     48      16.5577      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0458      2.00000
      2     -33.0458      2.00000
      3     -32.6594      2.00000
      4     -32.6594      2.00000
      5     -21.2041      2.00000
      6     -21.2041      2.00000
      7     -20.9625      2.00000
      8     -20.9625      2.00000
      9     -15.3708      2.00000
     10     -15.3708      2.00000
     11     -14.8334      2.00000
     12     -14.8334      2.00000
     13     -13.3353      2.00000
     14     -13.3353      2.00000
     15     -12.7328      2.00000
     16     -12.7328      2.00000
     17     -12.4509      2.00000
     18     -12.4509      2.00000
     19     -11.7822      2.00000
     20     -11.7822      2.00000
     21     -10.0355      2.00000
     22     -10.0355      2.00000
     23      -9.3145      2.00000
     24      -9.3145      2.00000
     25      -8.5288      2.00000
     26      -8.5288      2.00000
     27      -7.9846      2.00000
     28      -7.9846      2.00000
     29       9.2126      0.00000
     30       9.2126      0.00000
     31      10.1260      0.00000
     32      10.1260      0.00000
     33      11.0219      0.00000
     34      11.0219      0.00000
     35      11.8828      0.00000
     36      11.8828      0.00000
     37      12.4965      0.00000
     38      12.4965      0.00000
     39      13.1758      0.00000
     40      13.1758      0.00000
     41      14.1108      0.00000
     42      14.1108      0.00000
     43      14.6344      0.00000
     44      14.6344      0.00000
     45      15.3819      0.00000
     46      15.3821      0.00000
     47      16.2292      0.00000
     48      16.2743      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0353      2.00000
      2     -33.0353      2.00000
      3     -32.6560      2.00000
      4     -32.6560      2.00000
      5     -21.2576      2.00000
      6     -21.2576      2.00000
      7     -21.1406      2.00000
      8     -21.1406      2.00000
      9     -15.2642      2.00000
     10     -15.2642      2.00000
     11     -14.6447      2.00000
     12     -14.6447      2.00000
     13     -13.3884      2.00000
     14     -13.3884      2.00000
     15     -13.0925      2.00000
     16     -13.0925      2.00000
     17     -12.1768      2.00000
     18     -12.1768      2.00000
     19     -11.9004      2.00000
     20     -11.9004      2.00000
     21      -9.8339      2.00000
     22      -9.8339      2.00000
     23      -9.1454      2.00000
     24      -9.1454      2.00000
     25      -8.3322      2.00000
     26      -8.3322      2.00000
     27      -8.0288      2.00000
     28      -8.0288      2.00000
     29       9.1920      0.00000
     30       9.1920      0.00000
     31      10.0098      0.00000
     32      10.0098      0.00000
     33      10.3757      0.00000
     34      10.3757      0.00000
     35      11.1148      0.00000
     36      11.1148      0.00000
     37      12.3140      0.00000
     38      12.3140      0.00000
     39      12.9835      0.00000
     40      12.9835      0.00000
     41      14.7380      0.00000
     42      14.7380      0.00000
     43      15.2101      0.00000
     44      15.2101      0.00000
     45      15.5786      0.00000
     46      15.5786      0.00000
     47      16.3661      0.00000
     48      16.3662      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
  9.927   0.012  -0.064  -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
 -0.064   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  -1.306
  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  -1.306   0.009   0.000  28.027
  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   1.018  -0.005  -0.000 -19.394
 -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
  1.374   0.039   0.336   0.019  -0.050  -0.121   0.000  -0.001  -0.003  -0.000  -0.000  -0.000   0.001  -0.002   0.003  -0.006
  0.039   0.002   0.010   0.000  -0.002  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.336   0.010   0.090  -0.006   0.019   0.038  -0.001   0.002   0.004  -0.000   0.001   0.002  -0.000  -0.001  -0.001   0.002
  0.019   0.000  -0.006   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  -0.002   0.019   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.018   0.000  -0.008   0.006   0.000  -0.016
 -0.121  -0.003   0.038   0.020  -0.141   0.863   0.000  -0.002   0.052  -0.000   0.000   0.019  -0.003  -0.009  -0.013   0.046
  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   0.004   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   0.018   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.002  -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  -0.000  -0.008  -0.008  -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  -0.001  -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   0.002  -0.009  -0.016   0.046  -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   0.000   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   0.034  -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  -0.002   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
 -0.000  -0.000  -0.003  -0.001  -0.033  -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    0.0064
    FORHF :  cpu time   97.3862: real time   97.3132
    FORNL :  cpu time    0.2130: real time    0.2131
    FORCOR:  cpu time    0.4139: real time    0.4124
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  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 0.300E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.731E+01 0.133E+01 0.300E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.731E+01 -.133E+01 -.300E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.731E+01 0.133E+01 -.300E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.234E+02 0.283E+02 0.483E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.234E+02 -.283E+02 0.483E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.234E+02 0.283E+02 -.483E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.234E+02 -.283E+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 -.309E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.309E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.309E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.309E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.399E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.399E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.399E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.399E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   -.145E-03 -.484E-04 -.249E-03   0.284E-13 -.284E-13 0.355E-13   -.266E-14 -.888E-15 -.888E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.594155     -1.020092     -1.330431
      1.53639      2.28621      5.36903         0.594155      1.020092     -1.330431
      3.97279      0.03434      3.49807         0.594155     -1.020092      1.330431
      3.33641      4.60676      7.93162        -0.594155      1.020092      1.330431
      2.16840      2.20452      1.52603         6.142827     -4.201416      0.428042
      0.26800      2.43658      5.95958        -6.142827      4.201416      0.428042
      2.70440      4.52507      2.90752        -6.142827     -4.201416     -0.428042
      4.60480      0.11603      7.34107         6.142827      4.201416     -0.428042
      2.40716      3.03203      2.05362        -0.716264     -1.969386     -1.331236
      0.02924      1.60907      6.48717         0.716264      1.969386     -1.331236
      2.46564      0.71148      2.37993         0.716264     -1.969386      1.331236
      4.84356      3.92962      6.81348        -0.716264      1.969386      1.331236
      0.73287      1.45081      0.35202        -0.097039      0.309584      0.210328
      1.70353      3.19029      4.78557         0.097039     -0.309584      0.210328
      4.13993      3.77136      4.08153         0.097039      0.309584     -0.210328
      3.16927      0.86974      8.51508        -0.097039     -0.309584     -0.210328
      0.14082      2.42126      1.66879        -0.624877      0.343499      0.454688
      2.29558      2.21984      6.10234         0.624877     -0.343499      0.454688
      4.73198      0.10071      2.76476         0.624877      0.343499     -0.454688
      2.57722      4.54039      7.19831        -0.624877     -0.343499     -0.454688
      0.89513      3.16894      0.24385        -0.194764      0.511803     -0.000386
      1.54127      1.47216      4.67739         0.194764     -0.511803     -0.000386
      3.97767      0.84839      4.18970         0.194764      0.511803      0.000386
      3.33153      3.79271      8.62325        -0.194764     -0.511803      0.000386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000145     -0.000048     -0.000249


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.40607244 eV

  energy  without entropy=     -219.40607244  energy(sigma->0) =     -219.40607244
 


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


    POTLOK:  cpu time    0.4169: real time    0.4168


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


 writing wavefunctions
     LOOP+:  cpu time 4266.8493: real time 4264.6424
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    64203. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       9742. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      14652. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4269.349
                            User time (sec):     4265.655
                          System time (sec):        3.694
                         Elapsed time (sec):     4267.218
  
                   Maximum memory used (kb):      177016.
                   Average memory used (kb):           0.
  
                          Minor page faults:        48064
                          Major page faults:            0
                 Voluntary context switches:          662
 
 PROFILE, used timers:     192
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         4267.219838                                1   1
    2      rspher_all                            0.015300                              3   2
    3      brgrid                                0.000123                              1   2
    4      fft3d_mpi                             0.646405                            796   2
    5        fftbas_plan_mpi                       0.593932                          796   3
    6          dfftw_execute                         0.234483                       2388   4
    7          map_backward                          0.152650                        732   4
    8            map_gather                            0.026403                      366   5
    9            map_scatter                           0.031603                      366   5
   10          map_forward                           0.184294                        860   4
   11            map_gather                            0.029197                      491   5
   12            map_scatter                           0.040877                      491   5
   13      setdij_                               0.056978                             62   2
   14      phaser                                0.013047                              8   2
   15      rpro_isp                              0.049299                              8   2
   16        fftwav_mpi                            0.032453                           24   3
   17          fftwav                                0.032440                         24   4
   18            fft3d                                 0.025153                       24   5
   19        rpromu                                0.016744                            8   3
   20          crrexp_mul_wave                       0.007190                        576   4
   21          gemm                                  0.009011                        192   4
   22      orthch                                0.014973                              1   2
   23        overl                                 0.000217                            8   3
   24        redis_proj                            0.001601                           24   3
   25        redis_pw                              0.005792                           16   3
   26        orth1                                 0.003155                           16   3
   27        lincom                                0.003098                            8   3
   28      redis_pw_over_bands                   0.000001                              1   2
   29      set_charge                            3.479675                             61   2
   30        soft_charge_sym                       3.226654                           61   3
   31          w1_copy                               0.041637                        976   4
   32          fftwav_mpi                            1.105711                        976   4
   33            fftwav                                1.105172                      976   5
   34              fft3d                                 0.973522                    976   6
   35          pw_charge                             0.372310                       2196   4
   36          fft3d_mpi                             1.329740                       1281   4
   37            fft3d                                 1.260038                     1220   5
   38            fftbas_plan_mpi                       0.047324                       61   5
   39              dfftw_execute                         0.012395                    183   6
   40              map_backward                          0.033067                    122   6
   41                map_gather                            0.007826                  122   7
   42                map_scatter                           0.001290                  122   7
   43        depsum_sym                            0.143387                           61   3
   44          w1_copy                               0.078104                       1464   4
   45        fft3d_mpi                             0.051699                           61   3
   46          fftbas_plan_mpi                       0.049779                         61   4
   47            dfftw_execute                         0.018329                      183   5
   48            map_backward                          0.029261                      122   5
   49              map_gather                            0.005356                     61   6
   50              map_scatter                           0.005225                     61   6
   51      set_dd_paw                           23.494060                             61   2
   52        set_rsgf_all                          0.000032                           61   3
   53      edwav                              2074.282072                             60   2
   54        phaser                                0.744427                          480   3
   55        fock_acc                           2059.208322                          720   3
   56          w1_gather_glb                        15.186238                        720   4
   57            w1_copy                               0.119709                      720   5
   58            fftwav_mpi                            1.215980                      720   5
   59              fftwav                                1.215267                    720   6
   60                fft3d                                 0.731105                  720   7
   61          w1_copy                               0.757211                      11520   4
   62          fftwav_mpi                           17.555650                      11520   4
   63            fftwav                               17.539265                    11520   5
   64              fft3d                                13.934128                  11520   6
   65          fock_charge_mu                      432.360993                      25920   4
   66            racc0mu_hf                          114.197226                    25920   5
   67          fft3d_mpi                          1009.642834                     843840   4
   68            fft3d                              1008.404162                   843840   5
   69          apply_gfac_exchange                  97.819870                     414720   4
   70          vhamil_trace                        192.662494                     414720   4
   71          rpromu_hf                            76.930200                      25920   4
   72          calc_dllmm_trans                     55.298391                     414720   4
   73          overl_fock                            6.813318                     414720   4
   74          m_sum                                64.567616                        720   4
   75          overl1                                0.030983                        720   4
   76          racc0                                 1.439471                        720   4
   77            crrexp_mul_work_add                   0.426737                    17280   5
   78          fftext_mpi                            1.658131                       1440   4
   79            fft3d_mpi                             1.515933                     1440   5
   80              fft3d                                 1.514786                   1440   6
   81        overl                                 0.038523                         1200   3
   82        redis_proj                            0.336313                         6000   3
   83        redis_pw                              0.644861                         3600   3
   84        fftwav_mpi                            1.959405                         1440   3
   85          fftwav                                1.958172                       1440   4
   86            fft3d                                 1.454041                     1440   5
   87        hamilt_local                          1.620500                          720   3
   88          vhamil                                0.720668                        720   4
   89          kinhamil                              0.896973                        720   4
   90            fftext_mpi                            0.840667                      720   5
   91              fft3d_mpi                             0.735513                    720   6
   92                fft3d                                 0.734648                  720   7
   93        orth1                                 0.134647                          720   3
   94        racc0                                 1.342767                          720   3
   95          crrexp_mul_work_add                   0.418692                      17280   4
   96        fftext_mpi                            0.820724                          720   3
   97          fft3d_mpi                             0.744029                        720   4
   98            fft3d                                 0.743190                      720   5
   99        rpro1                                 1.265110                          720   3
  100          crrexp_mul_wave                       0.344925                      17280   4
  101        eccp                                  1.259398                         2160   3
  102        w1_dscal                              0.143177                          720   3
  103        pdssyex_zheevx                        0.706500                          480   3
  104        lincom                                0.693949                          960   3
  105        orthch                                0.586012                           60   3
  106          overl                                 0.013763                        480   4
  107          redis_proj                            0.086004                       1440   4
  108          orth1                                 0.236099                        960   4
  109          lincom                                0.185689                        480   4
  110        redis_pw_over_bands                   0.216404                           60   3
  111          redis_pw_all                          0.216352                         60   4
  112            redis_pw                              0.215971                      480   5
  113      eddiag                             2061.477163                             30   2
  114        phaser                                0.374203                          240   3
  115        fock_acc                           2060.023487                          720   3
  116          w1_gather_glb                        15.192246                        720   4
  117            w1_copy                               0.119700                      720   5
  118            fftwav_mpi                            1.245425                      720   5
  119              fftwav                                1.244702                    720   6
  120                fft3d                                 0.751402                  720   7
  121          w1_copy                               0.748653                      11520   4
  122          fftwav_mpi                           17.697787                      11520   4
  123            fftwav                               17.682894                    11520   5
  124              fft3d                                14.137781                  11520   6
  125          fock_charge_mu                      440.062345                      25920   4
  126            racc0mu_hf                          114.154950                    25920   5
  127          fft3d_mpi                          1010.318114                     843840   4
  128            fft3d                              1009.120821                   843840   5
  129          apply_gfac_exchange                  98.491894                     414720   4
  130          vhamil_trace                        193.343211                     414720   4
  131          rpromu_hf                            73.991718                      25920   4
  132          calc_dllmm_trans                     55.269494                     414720   4
  133          overl_fock                            6.746013                     414720   4
  134          m_sum                                59.574693                        720   4
  135          overl1                                0.031039                        720   4
  136          racc0                                 1.436986                        720   4
  137            crrexp_mul_work_add                   0.420284                    17280   5
  138          fftext_mpi                            1.667569                       1440   4
  139            fft3d_mpi                             1.523219                     1440   5
  140              fft3d                                 1.522022                   1440   6
  141        fftwav_mpi                            0.817870                          720   3
  142          fftwav                                0.817391                        720   4
  143            fft3d                                 0.713454                      720   5
  144        eccp                                  0.158868                          720   3
  145        w1_dot                                0.020593                          720   3
  146      force_and_stress                     97.947642                              1   2
  147        forloc                                0.006351                            1   3
  148        rspher_all                            0.012789                            3   3
  149        phaser                                0.013062                            8   3
  150        rproxyz                               0.391902                            8   3
  151          rspher_all                            0.259041                         32   4
  152          rpro_isp                              0.132526                         24   4
  153            fftwav_mpi                            0.091853                       72   5
  154              fftwav                                0.091790                     72   6
  155                fft3d                                 0.074130                   72   7
  156            rpromu                                0.040428                       24   5
  157              crrexp_mul_wave                       0.015321                   1728   6
  158              gemm                                  0.023821                    576   6
  159        w1_copy                               0.023740                          408   3
  160        fftwav_mpi                            0.597560                          408   3
  161          fftwav                                0.597008                        408   4
  162            fft3d                                 0.482162                      408   5
  163        fft3d_mpi                            36.291212                        28139   3
  164          fft3d                                36.237089                      28128   4
  165          fftbas_plan_mpi                       0.008307                         11   4
  166            dfftw_execute                         0.003358                       33   5
  167            map_backward                          0.002471                       12   5
  168              map_gather                            0.000437                      6   6
  169              map_scatter                           0.000509                      6   6
  170            map_forward                           0.002168                       10   5
  171              map_gather                            0.000429                      5   6
  172              map_scatter                           0.000446                      5   6
  173        apply_gfac                            3.149923                        13824   3
  174        rpro1_hf                             23.502713                        55296   3
  175        calc_dllmm_trans                     10.037003                        55296   3
  176        eccp_nl_fock                          1.795978                       995328   3
  177        fornlr                                0.207659                            1   3
  178          rspher_all                            0.027735                          3   4
  179          phaser                                0.038899                         24   4
  180          rpro_isp                              0.139415                         24   4
  181            fftwav_mpi                            0.095964                       72   5
  182              fftwav                                0.095926                     72   6
  183                fft3d                                 0.076935                   72   7
  184            rpromu                                0.043222                       24   5
  185              crrexp_mul_wave                       0.017296                   1728   6
  186              gemm                                  0.024551                    576   6
  187        fordep                                0.004843                            1   3
  188          setdij_                               0.004765                          6   4
  189        setdij_                               0.000761                            1   3
  190        set_dd_paw                            0.384166                            1   3
  191          set_rsgf_all                          0.000000                          1   4
  192        forhar                                0.002656                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                2092.890571     1749540
 fock_charge_mu                        644.071162       51840
 vhamil_trace                          386.005705      829440
 racc0mu_hf                            228.352176       51840
 apply_gfac_exchange                   196.311764      829440
 fock_acc                              171.936646        1440
 rpromu_hf                             150.921918       51840
 m_sum                                 124.142309        1440
 calc_dllmm_trans                      120.604889      884736
 w1_gather_glb                          27.677669        1440
 set_dd_paw                             23.878194          62
 rpro1_hf                               23.502713       55296
 force_and_stress                       21.525325           1
 overl_fock                             13.559331      829440
 fftwav                                  9.026212       28192
 total_time                              5.743099           1
 apply_gfac                              3.149923       13824
 racc0                                   2.953511        2160
 fft3d_mpi                               2.562599     1722277
 edwav                                   2.561033          60
 w1_copy                                 1.888755       27328
 eccp_nl_fock                            1.795978      995328
 eccp                                    1.418266        2880
 crrexp_mul_work_add                     1.265713       51840
 phaser                                  1.183638         760
 rpro1                                   0.920185         720
 lincom                                  0.882737        1448
 redis_pw                                0.866624        4096
 vhamil                                  0.720668         720
 pdssyex_zheevx                          0.706500         480
 fftext_mpi                              0.468397        4320
 redis_proj                              0.423918        7464
 crrexp_mul_wave                         0.384732       21312
 soft_charge_sym                         0.377256          61
 orth1                                   0.373900        1696
 pw_charge                               0.372310        2196
 rspher_all                              0.314865          41
 dfftw_execute                           0.268566        2787
 w1_dscal                                0.143177         720
 map_backward                            0.138800         988
 map_forward                             0.115513         870
 eddiag                                  0.082142          30
 map_scatter                             0.079950        1051
 map_gather                              0.069648        1051
 orthch                                  0.065567          61
 depsum_sym                              0.065283          61
 setdij_                                 0.062504          69
 overl1                                  0.062022        1440
 set_charge                              0.057935          61
 gemm                                    0.057383        1344
 kinhamil                                0.056306         720
 overl                                   0.052504        1688
 fftwav_mpi                              0.035634       28192
 fftbas_plan_mpi                         0.026865         929
 w1_dot                                  0.020593         720
 forloc                                  0.006351           1
 rpromu                                  0.003204          56
 hamilt_local                            0.002859         720
 forhar                                  0.002656           1
 fornlr                                  0.001609           1
 rpro_isp                                0.000576          56
 redis_pw_all                            0.000382          60
 rproxyz                                 0.000334           8
 brgrid                                  0.000123           1
 fordep                                  0.000078           1
 redis_pw_over_bands                     0.000053          61
 set_rsgf_all                            0.000032          62
 ---------------------------------------------------------------
  summed up times    4267.21983814240     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           4267.219838           1
 fock_acc                             4119.231809        1440
 fft3d                                2092.890571     1749540
 edwav                                2074.282072          60
 fft3d_mpi                            2062.798698     1722277
 eddiag                               2061.477163          30
 fock_charge_mu                        872.423338       51840
 vhamil_trace                          386.005705      829440
 racc0mu_hf                            228.352176       51840
 apply_gfac_exchange                   196.311764      829440
 rpromu_hf                             150.921918       51840
 m_sum                                 124.142309        1440
 calc_dllmm_trans                      120.604889      884736
 force_and_stress                       97.947642           1
 fftwav_mpi                             42.415660       28192
 fftwav                                 42.380026       28192
 w1_gather_glb                          30.378484        1440
 set_dd_paw                             23.878226          62
 rpro1_hf                               23.502713       55296
 overl_fock                             13.559331      829440
 fftext_mpi                              4.987091        4320
 racc0                                   4.219224        2160
 set_charge                              3.479675          61
 soft_charge_sym                         3.226654          61
 apply_gfac                              3.149923       13824
 w1_copy                                 1.888755       27328
 eccp_nl_fock                            1.795978      995328
 hamilt_local                            1.620500         720
 eccp                                    1.418266        2880
 crrexp_mul_work_add                     1.265713       51840
 rpro1                                   1.265110         720
 phaser                                  1.183638         760
 kinhamil                                0.896973         720
 lincom                                  0.882737        1448
 redis_pw                                0.866624        4096
 vhamil                                  0.720668         720
 pdssyex_zheevx                          0.706500         480
 fftbas_plan_mpi                         0.699342         929
 orthch                                  0.600986          61
 redis_proj                              0.423918        7464
 rproxyz                                 0.391902           8
 crrexp_mul_wave                         0.384732       21312
 orth1                                   0.373900        1696
 pw_charge                               0.372310        2196
 rpro_isp                                0.321240          56
 rspher_all                              0.314865          41
 dfftw_execute                           0.268566        2787
 map_backward                            0.217448         988
 redis_pw_over_bands                     0.216405          61
 redis_pw_all                            0.216352          60
 fornlr                                  0.207659           1
 map_forward                             0.186462         870
 depsum_sym                              0.143387          61
 w1_dscal                                0.143177         720
 rpromu                                  0.100394          56
 map_scatter                             0.079950        1051
 map_gather                              0.069648        1051
 setdij_                                 0.062504          69
 overl1                                  0.062022        1440
 gemm                                    0.057383        1344
 overl                                   0.052504        1688
 w1_dot                                  0.020593         720
 forloc                                  0.006351           1
 fordep                                  0.004843           1
 forhar                                  0.002656           1
 brgrid                                  0.000123           1
 set_rsgf_all                            0.000032          62
 ---------------------------------------------------------------
 
Profiling took   2.570669  1.147635  0.003977  0.003908 seconds
Profiling took   2.999420 seconds
