 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  01:05:34
 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] = [ 17.44, 35.23] = [ 85.21,347.56] Ry 
 Optimized for a Real-space Cutoff    0.85 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    17.444     6.079    0.13E-04    0.83E-05    0.11E-07
   0      9    17.444     8.448    0.76E-04    0.80E-04    0.79E-07
   0      9    17.444    93.958    0.39E-04    0.14E-03    0.43E-06
   1      8    17.444     2.481    0.85E-05    0.43E-04    0.37E-07
   1      8    17.444     1.887    0.51E-04    0.19E-03    0.12E-06
   1      8    17.444     2.117    0.33E-03    0.41E-03    0.97E-06
   2      8    17.444     1.845    0.22E-03    0.12E-03    0.20E-06
   2      8    17.444     2.455    0.45E-03    0.22E-03    0.32E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 17.44, 35.23] = [ 85.21,347.56] 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      9    17.444     6.557    0.15E-03    0.23E-03    0.49E-06
   0      9    17.444     3.763    0.16E-03    0.25E-03    0.57E-06
   0      9    17.444     0.493    0.74E-04    0.13E-03    0.47E-06
   1      9    17.444     1.858    0.47E-04    0.24E-03    0.44E-06
   1      9    17.444     1.158    0.42E-04    0.29E-03    0.20E-06
   1      9    17.444     1.166    0.99E-04    0.27E-03    0.66E-06
   2      8    17.444     3.124    0.34E-03    0.25E-03    0.43E-06
   2      8    17.444     2.755    0.28E-03    0.21E-03    0.37E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 17.48, 35.43] = [ 85.56,351.56] Ry 
 Optimized for a Real-space Cutoff    0.80 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    17.480    34.671    0.78E-04    0.20E-03    0.35E-06
   0      8    17.480    17.046    0.72E-04    0.19E-03    0.34E-06
   1      8    17.480     4.271    0.46E-03    0.62E-03    0.20E-06
   1      8    17.480     3.806    0.38E-03    0.51E-03    0.17E-06
   2      7    17.480     2.584    0.14E-03    0.33E-04    0.15E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (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 = 134400
   max r-space proj   IRMAX =   1904   max aug-charges    IRDMAX=   4233
   dimension x,y,z NGX =    42 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    84 NGYF=   80 NGZF=  160
   support grid    NGXF=    84 NGYF=   80 NGZF=  160
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  14.33, 14.33, 15.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  28.66, 28.66, 30.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    41 NGY =   39 NGZ =   75
 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  = 1200.0 eV  88.20 Ry    9.39 a.u.  13.76 13.11 25.05*2*pi/ulx,y,z
   ENINI  = 1200.0     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  :     1200.00
  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  :     1200.00
  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:   18915
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   18926
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   18930
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   18943
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   18874
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   18938
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   18922
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   18926

 maximum and minimum number of plane-waves per node :     18943    18874

 maximum number of plane-waves:     18943
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   25
   IXMIN=  -14   IYMIN=  -13   IZMIN=  -25

 WARNING: aliasing errors must be expected set NGX to  56 to avoid them
 WARNING: aliasing errors must be expected set NGY to  54 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 102 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   4800.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4800.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4800.0
 Maximum index for augmentation-charges in exchange          949
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    76521. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       9967. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      22263. kBytes
 
     INWAV:  cpu time    0.4119: real time    0.4128
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 51
  (NGX  = 84   NGY  = 80   NGZ  =160)
  gives a total of  37179 points

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


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


 Maximum index for non-local projection operator         1798
 Maximum index for augmentation-charges          567 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0016


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


    POTLOK:  cpu time    0.0460: real time    0.0466
    SETDIJ:  cpu time    0.3879: real time    0.3865
    TRIAL :  cpu time  111.9450: real time  111.8666
    CORREC:  cpu time  112.8488: real time  112.7673
    CHARGE:  cpu time    0.1040: real time    0.1042
    --------------------------------------------
      LOOP:  cpu time  225.3397: real time  225.1805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170000E+03  (-0.1231710E+01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4105795 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.35312447
  -exchange      EXHF   =       670.40076439
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2636.16084167    -2638.93312954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.64960609
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -216.99996138 eV

  energy without entropy =     -216.99996138  energy(sigma->0) =     -216.99996138
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time  112.7369: real time  112.6544
    CORREC:  cpu time  112.8338: real time  112.7528
    CHARGE:  cpu time    0.1040: real time    0.1034
    --------------------------------------------
      LOOP:  cpu time  226.1066: real time  225.9443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1230500E+01  (-0.5402485E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4128680 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.51070900
  -exchange      EXHF   =       671.30538586
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2434.45563193    -2436.91391027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -904.94115228
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.23046109 eV

  energy without entropy =     -218.23046109  energy(sigma->0) =     -218.23046109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time  112.7679: real time  112.6848
    CORREC:  cpu time  112.9248: real time  112.8413
    CHARGE:  cpu time    0.0700: real time    0.0713
    --------------------------------------------
      LOOP:  cpu time  226.1966: real time  228.1127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5348757E+00  (-0.4499119E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4612086 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.50320139
  -exchange      EXHF   =       672.32528802
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.73845358    -2598.21512220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.48504742
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.76533674 eV

  energy without entropy =     -218.76533674  energy(sigma->0) =     -218.76533674
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0430: real time    0.0447
    SETDIJ:  cpu time    0.3879: real time    0.3866
    TRIAL :  cpu time  112.7419: real time  112.6634
    CORREC:  cpu time  112.8958: real time  112.8179
    CHARGE:  cpu time    0.1040: real time    0.1042
    --------------------------------------------
      LOOP:  cpu time  226.1746: real time  226.0186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4606346E+00  (-0.7548119E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4646451 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.92135313
  -exchange      EXHF   =       675.35631034
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.31099228    -2598.92243379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.42377974
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.22597137 eV

  energy without entropy =     -219.22597137  energy(sigma->0) =     -219.22597137
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0449
    SETDIJ:  cpu time    0.3879: real time    0.3867
    TRIAL :  cpu time  112.7209: real time  112.6424
    CORREC:  cpu time  112.8638: real time  112.7894
    CHARGE:  cpu time    0.1040: real time    0.1040
    --------------------------------------------
      LOOP:  cpu time  226.1226: real time  225.9697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7513895E-01  (-0.8435470E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4670017 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.88448297
  -exchange      EXHF   =       675.76858020
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2566.90103228    -2569.52064691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.93988560
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.30111033 eV

  energy without entropy =     -219.30111033  energy(sigma->0) =     -219.30111033
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0448
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.7669: real time  112.6861
    CORREC:  cpu time  112.8618: real time  112.7825
    CHARGE:  cpu time    0.1030: real time    0.1033
    --------------------------------------------
      LOOP:  cpu time  226.1636: real time  226.0046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8460004E-01  (-0.1906898E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4701448 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.14496627
  -exchange      EXHF   =       676.11279957
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2571.39566284    -2574.01296166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.11053752
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38571037 eV

  energy without entropy =     -219.38571037  energy(sigma->0) =     -219.38571037
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.7619: real time  112.6783
    CORREC:  cpu time  112.8988: real time  112.8155
    CHARGE:  cpu time    0.1040: real time    0.1040
    --------------------------------------------
      LOOP:  cpu time  226.1986: real time  226.0304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910740E-01  (-0.2704001E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4713926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.78769749
  -exchange      EXHF   =       676.50944034
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.57812045    -2599.20472834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.87424539
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40481776 eV

  energy without entropy =     -219.40481776  energy(sigma->0) =     -219.40481776
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time  112.6819: real time  112.5967
    CORREC:  cpu time  112.8198: real time  112.7371
    CHARGE:  cpu time    0.1040: real time    0.1042
    --------------------------------------------
      LOOP:  cpu time  226.0386: real time  225.8720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2705729E-01  (-0.5689576E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4721514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.04894333
  -exchange      EXHF   =       677.32116576
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.68632879    -2599.32363179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.44108715
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43187505 eV

  energy without entropy =     -219.43187505  energy(sigma->0) =     -219.43187505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3859: real time    0.3866
    TRIAL :  cpu time  112.6539: real time  112.8642
    CORREC:  cpu time  112.8418: real time  112.7605
    CHARGE:  cpu time    0.1030: real time    0.1038
    --------------------------------------------
      LOOP:  cpu time  226.0316: real time  226.1615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5691719E-02  (-0.5798037E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4752477 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.18246572
  -exchange      EXHF   =       677.40164161
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2589.21570072    -2591.85590247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.39083358
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43756677 eV

  energy without entropy =     -219.43756677  energy(sigma->0) =     -219.43756677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time  112.6539: real time  112.5712
    CORREC:  cpu time  112.7749: real time  112.6938
    CHARGE:  cpu time    0.1030: real time    0.1040
    --------------------------------------------
      LOOP:  cpu time  225.9666: real time  225.8022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5796486E-02  (-0.1545712E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4770400 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.87665636
  -exchange      EXHF   =       677.39254225
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2592.48051609    -2595.12782873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.68622918
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44336325 eV

  energy without entropy =     -219.44336325  energy(sigma->0) =     -219.44336325
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3879: real time    0.3865
    TRIAL :  cpu time  112.6489: real time  112.5654
    CORREC:  cpu time  112.8518: real time  112.7695
    CHARGE:  cpu time    0.1040: real time    0.1031
    --------------------------------------------
      LOOP:  cpu time  226.0366: real time  225.8721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543078E-02  (-0.1558897E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4788798 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79469442
  -exchange      EXHF   =       677.38762640
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.20911461    -2600.86024454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76100105
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44490633 eV

  energy without entropy =     -219.44490633  energy(sigma->0) =     -219.44490633
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.6269: real time  112.5483
    CORREC:  cpu time  112.7989: real time  112.7219
    CHARGE:  cpu time    0.1040: real time    0.1041
    --------------------------------------------
      LOOP:  cpu time  225.9626: real time  225.8080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1559634E-02  (-0.6202879E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4793168 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78499575
  -exchange      EXHF   =       677.40214115
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.84592905    -2604.50109086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78274222
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44646597 eV

  energy without entropy =     -219.44646597  energy(sigma->0) =     -219.44646597
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time  112.6489: real time  112.5650
    CORREC:  cpu time  112.8278: real time  112.7450
    CHARGE:  cpu time    0.1040: real time    0.1039
    --------------------------------------------
      LOOP:  cpu time  226.0126: real time  225.8477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6193677E-03  (-0.3677360E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4796963 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82305428
  -exchange      EXHF   =       677.41833877
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.14674579    -2602.80314795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76026034
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44708533 eV

  energy without entropy =     -219.44708533  energy(sigma->0) =     -219.44708533
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3859: real time    0.3866
    TRIAL :  cpu time  112.6269: real time  112.5452
    CORREC:  cpu time  112.8188: real time  112.7396
    CHARGE:  cpu time    0.0700: real time    0.0712
    --------------------------------------------
      LOOP:  cpu time  225.9497: real time  226.0372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3677371E-03  (-0.3056360E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4806541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.88606420
  -exchange      EXHF   =       677.43380780
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.06057732    -2601.71837193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71169473
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44745307 eV

  energy without entropy =     -219.44745307  energy(sigma->0) =     -219.44745307
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time  112.6589: real time  112.5817
    CORREC:  cpu time  112.8158: real time  112.7394
    CHARGE:  cpu time    0.1040: real time    0.1042
    --------------------------------------------
      LOOP:  cpu time  226.0116: real time  225.8590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3056715E-03  (-0.1452548E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4812814 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.93378317
  -exchange      EXHF   =       677.44079805
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2602.45505724    -2605.11553618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66858735
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44775874 eV

  energy without entropy =     -219.44775874  energy(sigma->0) =     -219.44775874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time  112.6419: real time  112.5621
    CORREC:  cpu time  112.8378: real time  112.7602
    CHARGE:  cpu time    0.1040: real time    0.1042
    --------------------------------------------
      LOOP:  cpu time  226.0166: real time  225.8607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453218E-03  (-0.1428572E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4817189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.91853056
  -exchange      EXHF   =       677.43630957
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2605.42274623    -2608.08490118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67782080
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44790406 eV

  energy without entropy =     -219.44790406  energy(sigma->0) =     -219.44790406
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.6579: real time  112.5765
    CORREC:  cpu time  112.8368: real time  112.7569
    CHARGE:  cpu time    0.1030: real time    0.1035
    --------------------------------------------
      LOOP:  cpu time  226.0316: real time  225.8703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428417E-03  (-0.9799174E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4822040 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.84798339
  -exchange      EXHF   =       677.42410258
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2606.79853880    -2609.46198310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73501447
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44804691 eV

  energy without entropy =     -219.44804691  energy(sigma->0) =     -219.44804691
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time  112.6379: real time  112.5576
    CORREC:  cpu time  112.8158: real time  112.7367
    CHARGE:  cpu time    0.1040: real time    0.1038
    --------------------------------------------
      LOOP:  cpu time  225.9906: real time  225.8321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9797993E-04  (-0.7579125E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4830035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80050023
  -exchange      EXHF   =       677.41605082
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2607.76231889    -2610.42704464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77326239
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44814489 eV

  energy without entropy =     -219.44814489  energy(sigma->0) =     -219.44814489
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0448
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.6759: real time  112.5931
    CORREC:  cpu time  112.8248: real time  112.7414
    CHARGE:  cpu time    0.1030: real time    0.1031
    --------------------------------------------
      LOOP:  cpu time  226.0366: real time  225.8712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7579437E-04  (-0.7259666E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4840014 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78860338
  -exchange      EXHF   =       677.41285621
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2609.91910297    -2612.58570288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78016627
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44822068 eV

  energy without entropy =     -219.44822068  energy(sigma->0) =     -219.44822068
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time  112.6539: real time  112.8392
    CORREC:  cpu time  112.8049: real time  112.7292
    CHARGE:  cpu time    0.1040: real time    0.1041
    --------------------------------------------
      LOOP:  cpu time  225.9956: real time  226.1063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7261567E-04  (-0.4887117E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4847345 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79088834
  -exchange      EXHF   =       677.41147737
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2612.54880936    -2615.21765961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77432475
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44829330 eV

  energy without entropy =     -219.44829330  energy(sigma->0) =     -219.44829330
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.6589: real time  112.5763
    CORREC:  cpu time  112.7949: real time  112.7158
    CHARGE:  cpu time    0.1030: real time    0.1031
    --------------------------------------------
      LOOP:  cpu time  225.9896: real time  225.8281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4886981E-04  (-0.4203676E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4853489 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78809208
  -exchange      EXHF   =       677.40919831
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.74152293    -2617.41197005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77329395
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44834217 eV

  energy without entropy =     -219.44834217  energy(sigma->0) =     -219.44834217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time  112.6389: real time  112.5581
    CORREC:  cpu time  112.7709: real time  112.6931
    CHARGE:  cpu time    0.1040: real time    0.1039
    --------------------------------------------
      LOOP:  cpu time  225.9467: real time  225.7888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4202527E-04  (-0.3306412E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4857793 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77140892
  -exchange      EXHF   =       677.40413002
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2617.10227918    -2619.77400216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78367498
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44838419 eV

  energy without entropy =     -219.44838419  energy(sigma->0) =     -219.44838419
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time  112.6369: real time  112.5553
    CORREC:  cpu time  112.7979: real time  112.7166
    CHARGE:  cpu time    0.1030: real time    0.1032
    --------------------------------------------
      LOOP:  cpu time  225.9706: real time  225.8082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3309493E-04  (-0.2332389E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4861154 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75114918
  -exchange      EXHF   =       677.39877729
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2618.95969807    -2621.63227644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79775970
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44841729 eV

  energy without entropy =     -219.44841729  energy(sigma->0) =     -219.44841729
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time  112.6109: real time  112.5287
    CORREC:  cpu time  112.7709: real time  112.6893
    CHARGE:  cpu time    0.1040: real time    0.1043
    --------------------------------------------
      LOOP:  cpu time  225.9177: real time  225.7549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2335305E-04  (-0.1766033E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4864738 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74170846
  -exchange      EXHF   =       677.39560294
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2620.50002830    -2623.17325541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.80340068
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44844064 eV

  energy without entropy =     -219.44844064  energy(sigma->0) =     -219.44844064
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time  112.6269: real time  112.5455
    CORREC:  cpu time  112.7759: real time  112.6986
    CHARGE:  cpu time    0.0710: real time    0.0712
    --------------------------------------------
      LOOP:  cpu time  225.9077: real time  226.0119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1766177E-04  (-0.1207567E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4867448 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74766179
  -exchange      EXHF   =       677.39504350
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2622.23670850    -2624.91062066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79622053
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44845830 eV

  energy without entropy =     -219.44845830  energy(sigma->0) =     -219.44845830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.6089: real time  112.5295
    CORREC:  cpu time  112.7219: real time  112.6425
    CHARGE:  cpu time    0.1040: real time    0.1040
    --------------------------------------------
      LOOP:  cpu time  225.8667: real time  225.7096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207204E-04  (-0.8844985E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4869736 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75996490
  -exchange      EXHF   =       677.39620759
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2623.45349284    -2626.12789859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78459999
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44847037 eV

  energy without entropy =     -219.44847037  energy(sigma->0) =     -219.44847037
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0430: real time    0.0447
    SETDIJ:  cpu time    0.3879: real time    0.3865
    TRIAL :  cpu time  112.5729: real time  112.4912
    CORREC:  cpu time  112.7849: real time  112.7034
    CHARGE:  cpu time    0.1020: real time    0.1032
    --------------------------------------------
      LOOP:  cpu time  225.8927: real time  225.7318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8836695E-05  (-0.6327145E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4871262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77321714
  -exchange      EXHF   =       677.39779044
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2624.61128259    -2627.28606891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77255886
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44847921 eV

  energy without entropy =     -219.44847921  energy(sigma->0) =     -219.44847921
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3867
    TRIAL :  cpu time  112.5779: real time  112.4976
    CORREC:  cpu time  112.7409: real time  112.6628
    CHARGE:  cpu time    0.1030: real time    0.1036
    --------------------------------------------
      LOOP:  cpu time  225.8557: real time  225.6977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6307366E-05  (-0.4208573E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4871812 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78145158
  -exchange      EXHF   =       677.39880335
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2625.54858134    -2628.22357114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76514015
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44848552 eV

  energy without entropy =     -219.44848552  energy(sigma->0) =     -219.44848552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.5389: real time  112.4560
    CORREC:  cpu time  112.7519: real time  112.6713
    CHARGE:  cpu time    0.1040: real time    0.1038
    --------------------------------------------
      LOOP:  cpu time  225.8277: real time  225.6647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4193354E-05  (-0.3271472E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872380 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78366280
  -exchange      EXHF   =       677.39919778
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2625.97151835    -2628.64650811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76332760
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44848971 eV

  energy without entropy =     -219.44848971  energy(sigma->0) =     -219.44848971
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time  112.5469: real time  112.4663
    CORREC:  cpu time  112.7119: real time  112.6345
    CHARGE:  cpu time    0.1040: real time    0.1035
    --------------------------------------------
      LOOP:  cpu time  225.7947: real time  225.6382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3265394E-05  (-0.2311295E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78417082
  -exchange      EXHF   =       677.39919404
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2626.49412324    -2629.16910814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76282397
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44849298 eV

  energy without entropy =     -219.44849298  energy(sigma->0) =     -219.44849298
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time  112.5929: real time  112.7939
    CORREC:  cpu time  112.9488: real time  112.8678
    CHARGE:  cpu time    0.1040: real time    0.1043
    --------------------------------------------
      LOOP:  cpu time  226.0786: real time  226.1987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304698E-05  (-0.1930421E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873338 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78491266
  -exchange      EXHF   =       677.39911761
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.09464275    -2629.76964231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76199334
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44849528 eV

  energy without entropy =     -219.44849528  energy(sigma->0) =     -219.44849528
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time  112.8188: real time  112.7360
    CORREC:  cpu time  112.9758: real time  112.8948
    CHARGE:  cpu time    0.1040: real time    0.1044
    --------------------------------------------
      LOOP:  cpu time  226.3316: real time  226.1690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1926237E-05  (-0.1017513E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873212 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78554252
  -exchange      EXHF   =       677.39919381
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.52118777    -2630.19613812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76149082
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44849721 eV

  energy without entropy =     -219.44849721  energy(sigma->0) =     -219.44849721
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time  112.8069: real time  112.7226
    CORREC:  cpu time  112.9498: real time  112.8665
    CHARGE:  cpu time    0.1040: real time    0.1044
    --------------------------------------------
      LOOP:  cpu time  226.2936: real time  226.1272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011450E-05  (-0.7907529E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873066 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78545575
  -exchange      EXHF   =       677.39926621
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.47218650    -2630.14709371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76169413
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44849822 eV

  energy without entropy =     -219.44849822  energy(sigma->0) =     -219.44849822
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time  112.8268: real time  112.7448
    CORREC:  cpu time  112.9368: real time  112.8533
    CHARGE:  cpu time    0.1030: real time    0.1036
    --------------------------------------------
      LOOP:  cpu time  226.2996: real time  226.1355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7883070E-06  (-0.9393197E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78526772
  -exchange      EXHF   =       677.39932488
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.45920582    -2630.13404664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76200802
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44849901 eV

  energy without entropy =     -219.44849901  energy(sigma->0) =     -219.44849901
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0448
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time  112.7799: real time  112.6975
    CORREC:  cpu time  112.9568: real time  112.8792
    CHARGE:  cpu time    0.1040: real time    0.1043
    --------------------------------------------
      LOOP:  cpu time  226.2736: real time  226.1145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9399353E-06  (-0.8585541E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872962 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78467200
  -exchange      EXHF   =       677.39927733
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.53391880    -2630.20866168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76265506
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44849995 eV

  energy without entropy =     -219.44849995  energy(sigma->0) =     -219.44849995
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time  112.8318: real time  112.7474
    CORREC:  cpu time  112.9838: real time  112.9010
    CHARGE:  cpu time    0.0700: real time    0.0711
    --------------------------------------------
      LOOP:  cpu time  226.3186: real time  226.4152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8588872E-06  (-0.8215769E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872594 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78350364
  -exchange      EXHF   =       677.39898093
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.77965938    -2630.45432313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76360701
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850081 eV

  energy without entropy =     -219.44850081  energy(sigma->0) =     -219.44850081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3879: real time    0.3869
    TRIAL :  cpu time  112.8019: real time  112.7190
    CORREC:  cpu time  112.8298: real time  112.7465
    CHARGE:  cpu time    0.1020: real time    0.1031
    --------------------------------------------
      LOOP:  cpu time  226.1686: real time  226.0024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8293707E-06  (-0.6996159E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872419 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78051607
  -exchange      EXHF   =       677.39859609
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.76807610    -2630.44256179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76638863
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850163 eV

  energy without entropy =     -219.44850163  energy(sigma->0) =     -219.44850163
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0446
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.5399: real time  112.4574
    CORREC:  cpu time  112.7769: real time  112.6984
    CHARGE:  cpu time    0.1040: real time    0.1040
    --------------------------------------------
      LOOP:  cpu time  225.8527: real time  225.6932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7080869E-06  (-0.4732510E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872321 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77778634
  -exchange      EXHF   =       677.39809268
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.92274400    -2630.59709381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76875154
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850234 eV

  energy without entropy =     -219.44850234  energy(sigma->0) =     -219.44850234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time  112.5619: real time  112.4778
    CORREC:  cpu time  112.7449: real time  112.6626
    CHARGE:  cpu time    0.1040: real time    0.1042
    --------------------------------------------
      LOOP:  cpu time  225.8437: real time  225.6782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4825536E-06  (-0.3473807E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872133 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77629060
  -exchange      EXHF   =       677.39778275
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.06202590    -2630.73628320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77003035
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850283 eV

  energy without entropy =     -219.44850283  energy(sigma->0) =     -219.44850283
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0430: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time  112.5569: real time  112.4745
    CORREC:  cpu time  112.7789: real time  112.6967
    CHARGE:  cpu time    0.1030: real time    0.1040
    --------------------------------------------
      LOOP:  cpu time  225.8717: real time  225.7094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3487703E-06  (-0.2896879E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872169 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77577936
  -exchange      EXHF   =       677.39773719
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.06455015    -2630.73871592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77058790
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850317 eV

  energy without entropy =     -219.44850317  energy(sigma->0) =     -219.44850317
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time  112.5759: real time  112.4910
    CORREC:  cpu time  112.7299: real time  112.6462
    CHARGE:  cpu time    0.1040: real time    0.1040
    --------------------------------------------
      LOOP:  cpu time  225.8427: real time  225.6756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2878539E-06  (-0.2004962E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872207 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77663548
  -exchange      EXHF   =       677.39779530
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.20570744    -2630.87983743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76982595
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850346 eV

  energy without entropy =     -219.44850346  energy(sigma->0) =     -219.44850346
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0454
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time  112.5909: real time  112.7784
    CORREC:  cpu time  112.7829: real time  112.7030
    CHARGE:  cpu time    0.1040: real time    0.1039
    --------------------------------------------
      LOOP:  cpu time  225.9107: real time  226.0202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1943035E-06  (-0.1741984E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77784234
  -exchange      EXHF   =       677.39793405
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.31219233    -2630.98630071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76877966
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850366 eV

  energy without entropy =     -219.44850366  energy(sigma->0) =     -219.44850366
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time  112.5689: real time  112.4882
    CORREC:  cpu time  112.7149: real time  112.6356
    CHARGE:  cpu time    0.1030: real time    0.1029
    --------------------------------------------
      LOOP:  cpu time  225.8187: real time  225.6601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660455E-06  (-0.1563505E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872143 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77892249
  -exchange      EXHF   =       677.39810674
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.35031533    -2631.02438937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76790670
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850382 eV

  energy without entropy =     -219.44850382  energy(sigma->0) =     -219.44850382
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0448
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time  112.6029: real time  112.5222
    CORREC:  cpu time  112.6929: real time  112.6146
    CHARGE:  cpu time    0.1040: real time    0.1032
    --------------------------------------------
      LOOP:  cpu time  225.8317: real time  225.6735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521348E-06  (-0.1166874E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872176 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77994886
  -exchange      EXHF   =       677.39824757
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.41068975    -2631.08473673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76704838
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850397 eV

  energy without entropy =     -219.44850397  energy(sigma->0) =     -219.44850397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time  112.5919: real time  112.5080
    CORREC:  cpu time  112.7249: real time  112.6418
    CHARGE:  cpu time    0.1020: real time    0.1030
    --------------------------------------------
      LOOP:  cpu time  225.8507: real time  225.6859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144722E-06  (-0.1046104E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78066266
  -exchange      EXHF   =       677.39830201
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.49918062    -2631.17321708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76639964
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850409 eV

  energy without entropy =     -219.44850409  energy(sigma->0) =     -219.44850409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0446
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time  112.5789: real time  112.4963
    CORREC:  cpu time  112.7119: real time  112.6332
    CHARGE:  cpu time    0.1040: real time    0.1044
    --------------------------------------------
      LOOP:  cpu time  225.8277: real time  225.6673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033814E-06  (-0.7385271E-07)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78110795
  -exchange      EXHF   =       677.39834665
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.54195482    -2631.21597101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76601938
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850419 eV

  energy without entropy =     -219.44850419  energy(sigma->0) =     -219.44850419
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0447
    SETDIJ:  cpu time    0.3869: real time    0.3862
    TRIAL :  cpu time  112.5929: real time  112.5120
    CORREC:  cpu time  112.7229: real time  112.6427
    CHARGE:  cpu time    0.0710: real time    0.0711
    --------------------------------------------
      LOOP:  cpu time  225.8197: real time  225.9215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7458584E-07  (-0.7005778E-07)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4872270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78153766
  -exchange      EXHF   =       677.39837320
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.59926188    -2631.27327346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76562090
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44850427 eV

  energy without entropy =     -219.44850427  energy(sigma->0) =     -219.44850427
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5070


 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 -86.8771       2 -86.8771       3 -86.8771       4 -86.8771       5 -79.4186
       6 -79.4186       7 -79.4186       8 -79.4186       9 -20.6496      10 -20.6496
      11 -20.6496      12 -20.6496      13 -17.8599      14 -17.8599      15 -17.8599
      16 -17.8599      17 -18.0570      18 -18.0570      19 -18.0570      20 -18.0570
      21 -17.9975      22 -17.9975      23 -17.9975      24 -17.9975
 
 
 
 E-fermi :  -7.7414     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2612      2.00000
      2     -33.2055      2.00000
      3     -32.4849      2.00000
      4     -32.4402      2.00000
      5     -21.4019      2.00000
      6     -21.2119      2.00000
      7     -21.0182      2.00000
      8     -20.7536      2.00000
      9     -15.7418      2.00000
     10     -15.4443      2.00000
     11     -14.5121      2.00000
     12     -14.5082      2.00000
     13     -13.4516      2.00000
     14     -13.3718      2.00000
     15     -12.7647      2.00000
     16     -12.6936      2.00000
     17     -12.6292      2.00000
     18     -12.3261      2.00000
     19     -11.9293      2.00000
     20     -11.7013      2.00000
     21     -10.0378      2.00000
     22      -9.9232      2.00000
     23      -9.2632      2.00000
     24      -8.9869      2.00000
     25      -8.7487      2.00000
     26      -8.1688      2.00000
     27      -8.0682      2.00000
     28      -7.9680      2.00000
     29       8.0440      0.00000
     30       8.3244      0.00000
     31       8.9526      0.00000
     32       9.4553      0.00000
     33      10.5459      0.00000
     34      11.8906      0.00000
     35      12.3026      0.00000
     36      12.3427      0.00000
     37      12.3831      0.00000
     38      13.0584      0.00000
     39      13.5874      0.00000
     40      13.7846      0.00000
     41      13.8626      0.00000
     42      14.5405      0.00000
     43      14.5533      0.00000
     44      14.8193      0.00000
     45      15.4735      0.00000
     46      15.4889      0.00000
     47      15.5753      0.00000
     48      15.7195      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2345      2.00000
      2     -33.2064      2.00000
      3     -32.4737      2.00000
      4     -32.4516      2.00000
      5     -21.3653      2.00000
      6     -21.2704      2.00000
      7     -21.1666      2.00000
      8     -21.0510      2.00000
      9     -15.6322      2.00000
     10     -15.4871      2.00000
     11     -14.3579      2.00000
     12     -14.1828      2.00000
     13     -13.5317      2.00000
     14     -13.3687      2.00000
     15     -13.1653      2.00000
     16     -12.7484      2.00000
     17     -12.3578      2.00000
     18     -12.0737      2.00000
     19     -11.9791      2.00000
     20     -11.9160      2.00000
     21     -10.0205      2.00000
     22      -9.9344      2.00000
     23      -8.8159      2.00000
     24      -8.6680      2.00000
     25      -8.6388      2.00000
     26      -8.1941      2.00000
     27      -8.0806      2.00000
     28      -7.9410      2.00000
     29       7.7228      0.00000
     30       8.3979      0.00000
     31       8.8239      0.00000
     32       9.7284      0.00000
     33      10.0306      0.00000
     34      10.6107      0.00000
     35      11.0573      0.00000
     36      12.1696      0.00000
     37      12.2674      0.00000
     38      12.3958      0.00000
     39      13.3872      0.00000
     40      13.7546      0.00000
     41      14.4925      0.00000
     42      14.7040      0.00000
     43      14.7942      0.00000
     44      14.9752      0.00000
     45      15.2114      0.00000
     46      15.5586      0.00000
     47      16.2169      0.00000
     48      16.4029      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0628      2.00000
      2     -33.0273      2.00000
      3     -32.6669      2.00000
      4     -32.6523      2.00000
      5     -21.2147      2.00000
      6     -21.1621      2.00000
      7     -21.0767      2.00000
      8     -20.8887      2.00000
      9     -15.4982      2.00000
     10     -15.2157      2.00000
     11     -14.8967      2.00000
     12     -14.7992      2.00000
     13     -13.3277      2.00000
     14     -13.3111      2.00000
     15     -12.7774      2.00000
     16     -12.7502      2.00000
     17     -12.5338      2.00000
     18     -12.3861      2.00000
     19     -11.8169      2.00000
     20     -11.6999      2.00000
     21     -10.1956      2.00000
     22      -9.7228      2.00000
     23      -9.6704      2.00000
     24      -9.0731      2.00000
     25      -8.5164      2.00000
     26      -8.5044      2.00000
     27      -8.1841      2.00000
     28      -7.8778      2.00000
     29       8.8613      0.00000
     30       9.5552      0.00000
     31       9.5718      0.00000
     32      10.4830      0.00000
     33      11.0293      0.00000
     34      11.2926      0.00000
     35      11.5842      0.00000
     36      12.2532      0.00000
     37      12.6004      0.00000
     38      12.7384      0.00000
     39      13.1494      0.00000
     40      13.6440      0.00000
     41      13.7769      0.00000
     42      14.0537      0.00000
     43      14.3358      0.00000
     44      14.5797      0.00000
     45      14.9626      0.00000
     46      16.0174      0.00000
     47      16.0519      0.00000
     48      16.1502      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0438      2.00000
      2     -33.0260      2.00000
      3     -32.6594      2.00000
      4     -32.6522      2.00000
      5     -21.2564      2.00000
      6     -21.2479      2.00000
      7     -21.2087      2.00000
      8     -21.0916      2.00000
      9     -15.3380      2.00000
     10     -15.2257      2.00000
     11     -14.6286      2.00000
     12     -14.6131      2.00000
     13     -13.4518      2.00000
     14     -13.3897      2.00000
     15     -13.2182      2.00000
     16     -12.8843      2.00000
     17     -12.2662      2.00000
     18     -12.1425      2.00000
     19     -11.9022      2.00000
     20     -11.8694      2.00000
     21      -9.9181      2.00000
     22      -9.7514      2.00000
     23      -9.2325      2.00000
     24      -9.0522      2.00000
     25      -8.4098      2.00000
     26      -8.2969      2.00000
     27      -8.1392      2.00000
     28      -7.9029      2.00000
     29       8.7859      0.00000
     30       9.4245      0.00000
     31       9.5910      0.00000
     32      10.2117      0.00000
     33      10.5557      0.00000
     34      10.7734      0.00000
     35      10.8099      0.00000
     36      11.3968      0.00000
     37      12.3203      0.00000
     38      12.5006      0.00000
     39      12.9986      0.00000
     40      13.4996      0.00000
     41      13.9669      0.00000
     42      14.4890      0.00000
     43      14.7758      0.00000
     44      15.0158      0.00000
     45      15.5910      0.00000
     46      16.1901      0.00000
     47      16.3651      0.00000
     48      16.5805      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2342      2.00000
      2     -33.2342      2.00000
      3     -32.4617      2.00000
      4     -32.4617      2.00000
      5     -21.3383      2.00000
      6     -21.3383      2.00000
      7     -20.8539      2.00000
      8     -20.8539      2.00000
      9     -15.6079      2.00000
     10     -15.6079      2.00000
     11     -14.4957      2.00000
     12     -14.4957      2.00000
     13     -13.3987      2.00000
     14     -13.3987      2.00000
     15     -12.7860      2.00000
     16     -12.7860      2.00000
     17     -12.4303      2.00000
     18     -12.4303      2.00000
     19     -11.8351      2.00000
     20     -11.8351      2.00000
     21      -9.9691      2.00000
     22      -9.9691      2.00000
     23      -9.1547      2.00000
     24      -9.1547      2.00000
     25      -8.4232      2.00000
     26      -8.4232      2.00000
     27      -8.0217      2.00000
     28      -8.0217      2.00000
     29       8.2266      0.00000
     30       8.2266      0.00000
     31       9.2309      0.00000
     32       9.2309      0.00000
     33      11.0673      0.00000
     34      11.0673      0.00000
     35      12.3746      0.00000
     36      12.3746      0.00000
     37      12.7766      0.00000
     38      12.7766      0.00000
     39      13.3769      0.00000
     40      13.3769      0.00000
     41      13.9445      0.00000
     42      13.9445      0.00000
     43      14.1033      0.00000
     44      14.1033      0.00000
     45      16.0393      0.00000
     46      16.0412      0.00000
     47      16.3456      0.00000
     48      16.3476      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2206      2.00000
      2     -33.2206      2.00000
      3     -32.4625      2.00000
      4     -32.4625      2.00000
      5     -21.3314      2.00000
      6     -21.3314      2.00000
      7     -21.0950      2.00000
      8     -21.0950      2.00000
      9     -15.5647      2.00000
     10     -15.5647      2.00000
     11     -14.2629      2.00000
     12     -14.2629      2.00000
     13     -13.4878      2.00000
     14     -13.4878      2.00000
     15     -12.9297      2.00000
     16     -12.9297      2.00000
     17     -12.2364      2.00000
     18     -12.2364      2.00000
     19     -11.9272      2.00000
     20     -11.9272      2.00000
     21      -9.9707      2.00000
     22      -9.9707      2.00000
     23      -8.7639      2.00000
     24      -8.7639      2.00000
     25      -8.4016      2.00000
     26      -8.4016      2.00000
     27      -8.0055      2.00000
     28      -8.0055      2.00000
     29       8.2538      0.00000
     30       8.2538      0.00000
     31       8.9707      0.00000
     32       8.9707      0.00000
     33      10.2266      0.00000
     34      10.2266      0.00000
     35      11.7959      0.00000
     36      11.7959      0.00000
     37      12.3331      0.00000
     38      12.3331      0.00000
     39      13.6093      0.00000
     40      13.6093      0.00000
     41      14.5039      0.00000
     42      14.5039      0.00000
     43      14.6286      0.00000
     44      14.6286      0.00000
     45      15.1704      0.00000
     46      15.1704      0.00000
     47      16.5540      0.00000
     48      16.5760      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0455      2.00000
      2     -33.0455      2.00000
      3     -32.6591      2.00000
      4     -32.6591      2.00000
      5     -21.2064      2.00000
      6     -21.2064      2.00000
      7     -20.9649      2.00000
      8     -20.9649      2.00000
      9     -15.3720      2.00000
     10     -15.3720      2.00000
     11     -14.8345      2.00000
     12     -14.8345      2.00000
     13     -13.3359      2.00000
     14     -13.3359      2.00000
     15     -12.7333      2.00000
     16     -12.7333      2.00000
     17     -12.4517      2.00000
     18     -12.4517      2.00000
     19     -11.7829      2.00000
     20     -11.7829      2.00000
     21     -10.0365      2.00000
     22     -10.0365      2.00000
     23      -9.3155      2.00000
     24      -9.3155      2.00000
     25      -8.5299      2.00000
     26      -8.5299      2.00000
     27      -7.9856      2.00000
     28      -7.9856      2.00000
     29       9.2113      0.00000
     30       9.2113      0.00000
     31      10.1258      0.00000
     32      10.1258      0.00000
     33      11.0209      0.00000
     34      11.0209      0.00000
     35      11.8821      0.00000
     36      11.8821      0.00000
     37      12.4963      0.00000
     38      12.4963      0.00000
     39      13.1754      0.00000
     40      13.1754      0.00000
     41      14.1096      0.00000
     42      14.1096      0.00000
     43      14.6337      0.00000
     44      14.6337      0.00000
     45      15.3809      0.00000
     46      15.3809      0.00000
     47      16.1960      0.00000
     48      16.2167      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0350      2.00000
      2     -33.0350      2.00000
      3     -32.6557      2.00000
      4     -32.6557      2.00000
      5     -21.2599      2.00000
      6     -21.2599      2.00000
      7     -21.1429      2.00000
      8     -21.1429      2.00000
      9     -15.2653      2.00000
     10     -15.2653      2.00000
     11     -14.6458      2.00000
     12     -14.6458      2.00000
     13     -13.3890      2.00000
     14     -13.3890      2.00000
     15     -13.0930      2.00000
     16     -13.0930      2.00000
     17     -12.1775      2.00000
     18     -12.1775      2.00000
     19     -11.9011      2.00000
     20     -11.9011      2.00000
     21      -9.8349      2.00000
     22      -9.8349      2.00000
     23      -9.1464      2.00000
     24      -9.1464      2.00000
     25      -8.3332      2.00000
     26      -8.3332      2.00000
     27      -8.0298      2.00000
     28      -8.0298      2.00000
     29       9.1907      0.00000
     30       9.1907      0.00000
     31      10.0087      0.00000
     32      10.0087      0.00000
     33      10.3749      0.00000
     34      10.3749      0.00000
     35      11.1145      0.00000
     36      11.1145      0.00000
     37      12.3136      0.00000
     38      12.3136      0.00000
     39      12.9831      0.00000
     40      12.9831      0.00000
     41      14.7366      0.00000
     42      14.7366      0.00000
     43      15.2091      0.00000
     44      15.2091      0.00000
     45      15.5744      0.00000
     46      15.5744      0.00000
     47      16.3631      0.00000
     48      16.3632      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.928   0.012  -0.065  -0.001   0.006   0.013  -0.000   0.003
  0.012  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.065   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.704   0.000   0.000  -1.311  -0.001
  0.006   0.001   0.001   0.000  -3.704  -0.002  -0.001  -1.307
  0.013   0.002   0.001   0.000  -0.002  -3.707  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.031   0.000
  0.003  -0.001  -0.000  -0.001  -1.307   0.009   0.000  28.028
  0.006  -0.002  -0.000  -0.001   0.009  -1.294   0.001  -0.007
 -0.000  -0.000  -0.000   1.022   0.000   0.001 -19.398  -0.000
 -0.000   0.001   0.000   0.000   1.019  -0.005  -0.000 -19.395
 -0.000   0.002   0.000   0.001  -0.005   1.011  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.013  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.000   0.001   0.020
  0.005   0.001   0.001   0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.349   0.077   0.204   0.018  -0.048  -0.116   0.000  -0.001  -0.002  -0.000  -0.000  -0.000   0.001  -0.002   0.003  -0.006
  0.077   0.005   0.010   0.003  -0.008  -0.018   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.204   0.010   0.052  -0.017   0.041   0.090  -0.001   0.003   0.007  -0.000   0.001   0.003  -0.001  -0.000  -0.002   0.005
  0.018   0.003  -0.017   1.136   0.007   0.020   0.053  -0.001   0.000   0.016  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.048  -0.008   0.041   0.007   1.075  -0.141  -0.001   0.054  -0.002  -0.000   0.017   0.000  -0.009   0.007   0.000  -0.016
 -0.116  -0.018   0.090   0.020  -0.141   0.864   0.000  -0.002   0.051  -0.000   0.000   0.018  -0.003  -0.009  -0.013   0.047
  0.000   0.000  -0.001   0.053  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001  -0.000   0.003  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002  -0.001   0.007   0.000  -0.002   0.051  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000   0.000  -0.000   0.016  -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   0.017   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   0.003  -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
  0.001   0.000  -0.001  -0.008  -0.009  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.049   0.007  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003   0.000  -0.002   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006  -0.001   0.005  -0.009  -0.016   0.047  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002  -0.001   0.005   0.002   0.048   0.015   0.000   0.002   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001   0.000
 -0.000   0.000   0.001   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001  -0.000   0.001  -0.005   0.001   0.008  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002   0.000  -0.004   0.006   0.011  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001   0.000  -0.004  -0.001  -0.032  -0.011  -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    0.0080: real time    0.0089
    FORHF :  cpu time  156.2472: real time  156.1305
    FORNL :  cpu time    0.2670: real time    0.2667
    FORCOR:  cpu time    0.4279: real time    0.4269
    OFIELD:  cpu time    0.0000: real time    0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1200.00
  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   0.734E+01 -.134E+01 0.301E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.734E+01 0.134E+01 0.301E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.734E+01 -.134E+01 -.301E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.734E+01 0.134E+01 -.301E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.281E+02 0.478E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.281E+02 0.478E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.281E+02 -.478E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.281E+02 -.478E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.496E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.401E-01 -.472E+01 0.419E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.401E-01 0.472E+01 0.419E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.401E-01 -.472E+01 -.419E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.401E-01 0.472E+01 -.419E+01
 -----------------------------------------------------------------------------------------------
   -.157E-03 -.379E-04 -.264E-03   0.284E-13 -.284E-13 0.355E-13   0.178E-14 0.355E-14 0.266E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.555412     -1.027516     -1.312112
      1.53639      2.28621      5.36903         0.555412      1.027516     -1.312112
      3.97279      0.03434      3.49807         0.555412     -1.027516      1.312112
      3.33641      4.60676      7.93162        -0.555412      1.027516      1.312112
      2.16840      2.20452      1.52603         6.215440     -4.334106      0.390160
      0.26800      2.43658      5.95958        -6.215440      4.334106      0.390160
      2.70440      4.52507      2.90752        -6.215440     -4.334106     -0.390160
      4.60480      0.11603      7.34107         6.215440      4.334106     -0.390160
      2.40716      3.03203      2.05362        -0.717688     -1.971922     -1.331861
      0.02924      1.60907      6.48717         0.717688      1.971922     -1.331861
      2.46564      0.71148      2.37993         0.717688     -1.971922      1.331861
      4.84356      3.92962      6.81348        -0.717688      1.971922      1.331861
      0.73287      1.45081      0.35202        -0.096205      0.311113      0.210322
      1.70353      3.19029      4.78557         0.096205     -0.311113      0.210322
      4.13993      3.77136      4.08153         0.096205      0.311113     -0.210322
      3.16927      0.86974      8.51508        -0.096205     -0.311113     -0.210322
      0.14082      2.42126      1.66879        -0.624786      0.344479      0.455531
      2.29558      2.21984      6.10234         0.624786     -0.344479      0.455531
      4.73198      0.10071      2.76476         0.624786      0.344479     -0.455531
      2.57722      4.54039      7.19831        -0.624786     -0.344479     -0.455531
      0.89513      3.16894      0.24385        -0.194192      0.510533      0.000189
      1.54127      1.47216      4.67739         0.194192     -0.510533      0.000189
      3.97767      0.84839      4.18970         0.194192      0.510533     -0.000189
      3.33153      3.79271      8.62325        -0.194192     -0.510533     -0.000189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000157     -0.000038     -0.000264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.44850427 eV

  energy  without entropy=     -219.44850427  energy(sigma->0) =     -219.44850427
 


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


    POTLOK:  cpu time    0.4329: real time    0.4328


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


 writing wavefunctions
     LOOP+:  cpu time10780.7891: real time10777.3617
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    77721. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      11167. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   wavefun   :      22263. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    10784.260
                            User time (sec):    10776.404
                          System time (sec):        7.856
                         Elapsed time (sec):    10780.868
  
                   Maximum memory used (kb):      242140.
                   Average memory used (kb):           0.
  
                          Minor page faults:        67201
                          Major page faults:            0
                 Voluntary context switches:          875
 
 PROFILE, used timers:     192
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                        10780.870276                                1   1
    2      rspher_all                            0.016764                              3   2
    3      brgrid                                0.000145                              1   2
    4      fft3d_mpi                             1.495260                           1238   2
    5        fftbas_plan_mpi                       1.364915                         1238   3
    6          dfftw_execute                         0.510168                       3714   4
    7          map_backward                          0.363372                       1140   4
    8            map_gather                            0.070742                      570   5
    9            map_scatter                           0.074978                      570   5
   10          map_forward                           0.446355                       1336   4
   11            map_gather                            0.093415                      763   5
   12            map_scatter                           0.092874                      763   5
   13      setdij_                               0.116176                             96   2
   14      phaser                                0.013310                              8   2
   15      rpro_isp                              0.066794                              8   2
   16        fftwav_mpi                            0.051475                           24   3
   17          fftwav                                0.051462                         24   4
   18            fft3d                                 0.038112                       24   5
   19        rpromu                                0.015198                            8   3
   20          crrexp_mul_wave                       0.006380                        576   4
   21          gemm                                  0.008310                        192   4
   22      orthch                                0.021865                              1   2
   23        overl                                 0.000245                            8   3
   24        redis_proj                            0.001788                           24   3
   25        redis_pw                              0.009105                           16   3
   26        orth1                                 0.004983                           16   3
   27        lincom                                0.004542                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_charge                            9.735389                             95   2
   30        soft_charge_sym                       9.200132                           95   3
   31          w1_copy                               0.142251                       1520   4
   32          fftwav_mpi                            2.894956                       1520   4
   33            fftwav                                2.893506                     1520   5
   34              fft3d                                 2.452563                   1520   6
   35          pw_charge                             1.350875                       3420   4
   36          fft3d_mpi                             3.359059                       1995   4
   37            fft3d                                 3.212918                     1900   5
   38            fftbas_plan_mpi                       0.093973                       95   5
   39              dfftw_execute                         0.027304                    285   6
   40              map_backward                          0.063694                    190   6
   41                map_gather                            0.017979                  190   7
   42                map_scatter                           0.002599                  190   7
   43        depsum_sym                            0.276388                           95   3
   44          w1_copy                               0.175214                       2280   4
   45        fft3d_mpi                             0.111620                           95   3
   46          fftbas_plan_mpi                       0.107111                         95   4
   47            dfftw_execute                         0.038905                      285   5
   48            map_backward                          0.063975                      190   5
   49              map_gather                            0.010467                     95   6
   50              map_scatter                           0.012879                     95   6
   51      set_dd_paw                           36.592714                             95   2
   52        set_rsgf_all                          0.000034                           95   3
   53      edwav                              5293.226212                             94   2
   54        phaser                                1.196532                          752   3
   55        fock_acc                           5259.555498                         1128   3
   56          w1_gather_glb                        35.147882                       1128   4
   57            w1_copy                               0.279557                     1128   5
   58            fftwav_mpi                            2.810205                     1128   5
   59              fftwav                                2.808923                   1128   6
   60                fft3d                                 1.657287                 1128   7
   61          w1_copy                               2.435865                      18048   4
   62          fftwav_mpi                           52.700876                      18048   4
   63            fftwav                               52.662349                    18048   5
   64              fft3d                                39.992003                  18048   6
   65          fock_charge_mu                     1129.528077                      40608   4
   66            racc0mu_hf                          291.701385                    40608   5
   67          fft3d_mpi                          2626.205811                    1322016   4
   68            fft3d                              2623.790307                  1322016   5
   69          apply_gfac_exchange                 299.020391                     649728   4
   70          vhamil_trace                        552.093632                     649728   4
   71          rpromu_hf                           198.447042                      40608   4
   72          calc_dllmm_trans                     98.351789                     649728   4
   73          overl_fock                           10.614309                     649728   4
   74          m_sum                                46.628471                       1128   4
   75          overl1                                0.049971                       1128   4
   76          racc0                                 2.348499                       1128   4
   77            crrexp_mul_work_add                   0.778984                    27072   5
   78          fftext_mpi                            3.941153                       2256   4
   79            fft3d_mpi                             3.384688                     2256   5
   80              fft3d                                 3.381682                   2256   6
   81        overl                                 0.054941                         1880   3
   82        redis_proj                            0.748122                         9400   3
   83        redis_pw                              1.885369                         5640   3
   84        fftwav_mpi                            5.009189                         2256   3
   85          fftwav                                5.006280                       2256   4
   86            fft3d                                 3.373782                     2256   5
   87        hamilt_local                          3.937499                         1128   3
   88          vhamil                                1.860911                       1128   4
   89          kinhamil                              2.070661                       1128   4
   90            fftext_mpi                            1.969625                     1128   5
   91              fft3d_mpi                             1.645759                   1128   6
   92                fft3d                                 1.643903                 1128   7
   93        orth1                                 0.309573                         1128   3
   94        racc0                                 2.307962                         1128   3
   95          crrexp_mul_work_add                   0.765994                      27072   4
   96        fftext_mpi                            1.738817                         1128   3
   97          fft3d_mpi                             1.547224                       1128   4
   98            fft3d                                 1.545881                     1128   5
   99        rpro1                                 1.858799                         1128   3
  100          crrexp_mul_wave                       0.547082                      27072   4
  101        eccp                                  3.416441                         3384   3
  102        w1_dscal                              0.613992                         1128   3
  103        pdssyex_zheevx                        1.131680                          752   3
  104        lincom                                1.525208                         1504   3
  105        orthch                                1.266359                           94   3
  106          overl                                 0.024117                        752   4
  107          redis_proj                            0.137760                       2256   4
  108          orth1                                 0.561089                       1504   4
  109          lincom                                0.436865                        752   4
  110        redis_pw_over_bands                   0.525865                           94   3
  111          redis_pw_all                          0.525793                         94   4
  112            redis_pw                              0.524966                      752   5
  113      eddiag                             5270.464051                             47   2
  114        phaser                                0.603758                          376   3
  115        fock_acc                           5267.006274                         1128   3
  116          w1_gather_glb                        35.156994                       1128   4
  117            w1_copy                               0.271949                     1128   5
  118            fftwav_mpi                            2.750778                     1128   5
  119              fftwav                                2.749485                   1128   6
  120                fft3d                                 1.607003                 1128   7
  121          w1_copy                               2.097473                      18048   4
  122          fftwav_mpi                           50.811781                      18048   4
  123            fftwav                               50.783441                    18048   5
  124              fft3d                                39.861818                  18048   6
  125          fock_charge_mu                     1156.709439                      40608   4
  126            racc0mu_hf                          298.831238                    40608   5
  127          fft3d_mpi                          2501.246209                    1322016   4
  128            fft3d                              2498.784845                  1322016   5
  129          apply_gfac_exchange                 306.184219                     649728   4
  130          vhamil_trace                        567.616085                     649728   4
  131          rpromu_hf                           198.621978                      40608   4
  132          calc_dllmm_trans                     97.285233                     649728   4
  133          overl_fock                           10.422100                     649728   4
  134          m_sum                               136.215107                       1128   4
  135          overl1                                0.049744                       1128   4
  136          racc0                                 2.344700                       1128   4
  137            crrexp_mul_work_add                   0.773619                    27072   5
  138          fftext_mpi                            3.988040                       2256   4
  139            fft3d_mpi                             3.413339                     2256   5
  140              fft3d                                 3.410642                   2256   6
  141        fftwav_mpi                            2.066675                         1128   3
  142          fftwav                                2.065699                       1128   4
  143            fft3d                                 1.719758                     1128   5
  144        eccp                                  0.494546                         1128   3
  145        w1_dot                                0.065296                         1128   3
  146      force_and_stress                    156.835815                              1   2
  147        forloc                                0.008881                            1   3
  148        rspher_all                            0.019606                            3   3
  149        phaser                                0.013004                            8   3
  150        rproxyz                               0.405807                            8   3
  151          rspher_all                            0.246012                         32   4
  152          rpro_isp                              0.159507                         24   4
  153            fftwav_mpi                            0.124095                       72   5
  154              fftwav                                0.124046                     72   6
  155                fft3d                                 0.099046                   72   7
  156            rpromu                                0.035194                       24   5
  157              crrexp_mul_wave                       0.012244                   1728   6
  158              gemm                                  0.021798                    576   6
  159        w1_copy                               0.044011                          408   3
  160        fftwav_mpi                            0.996953                          408   3
  161          fftwav                                0.996303                        408   4
  162            fft3d                                 0.772617                      408   5
  163        fft3d_mpi                            58.683915                        28139   3
  164          fft3d                                58.611864                      28128   4
  165          fftbas_plan_mpi                       0.012148                         11   4
  166            dfftw_execute                         0.004685                       33   5
  167            map_backward                          0.003797                       12   5
  168              map_gather                            0.000758                      6   6
  169              map_scatter                           0.000787                      6   6
  170            map_forward                           0.003254                       10   5
  171              map_gather                            0.000752                      5   6
  172              map_scatter                           0.000692                      5   6
  173        apply_gfac                            6.566464                        13824   3
  174        rpro1_hf                             41.236790                        55296   3
  175        calc_dllmm_trans                     12.122054                        55296   3
  176        eccp_nl_fock                          2.081467                       995328   3
  177        fornlr                                0.259554                            1   3
  178          rspher_all                            0.027599                          3   4
  179          phaser                                0.039395                         24   4
  180          rpro_isp                              0.189208                         24   4
  181            fftwav_mpi                            0.144746                       72   5
  182              fftwav                                0.144690                     72   6
  183                fft3d                                 0.114757                   72   7
  184            rpromu                                0.044181                       24   5
  185              crrexp_mul_wave                       0.018711                   1728   6
  186              gemm                                  0.024071                    576   6
  187        fordep                                0.006538                            1   3
  188          setdij_                               0.006448                          6   4
  189        setdij_                               0.001052                            1   3
  190        set_dd_paw                            0.384072                            1   3
  191          set_rsgf_all                          0.000001                          1   4
  192        forhar                                0.003901                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                5286.070786     2724660
 fock_charge_mu                       1695.704893       81216
 vhamil_trace                         1119.709716     1299456
 apply_gfac_exchange                   605.204610     1299456
 racc0mu_hf                            590.532623       81216
 fock_acc                              400.298903        2256
 rpromu_hf                             397.069021       81216
 calc_dllmm_trans                      207.759075     1354752
 m_sum                                 182.843578        2256
 w1_gather_glb                          64.192387        2256
 rpro1_hf                               41.236790       55296
 set_dd_paw                             36.976752          96
 force_and_stress                       34.001747           1
 fftwav                                 28.597439       43832
 overl_fock                             21.036409     1299456
 total_time                             12.285780           1
 apply_gfac                              6.566464       13824
 edwav                                   6.144365          94
 w1_copy                                 5.446321       42560
 fft3d_mpi                               5.132695     2682267
 racc0                                   4.682564        3384
 eccp                                    3.910987        4512
 redis_pw                                2.419440        6408
 crrexp_mul_work_add                     2.318597       81216
 eccp_nl_fock                            2.081467      995328
 lincom                                  1.966616        2264
 phaser                                  1.865998        1168
 vhamil                                  1.860911        1128
 fftext_mpi                              1.646625        6768
 soft_charge_sym                         1.452991          95
 pw_charge                               1.350875        3420
 rpro1                                   1.311717        1128
 pdssyex_zheevx                          1.131680         752
 redis_proj                              0.887671       11680
 orth1                                   0.875645        2648
 w1_dscal                                0.613992        1128
 crrexp_mul_wave                         0.584417       31104
 dfftw_execute                           0.581063        4317
 rspher_all                              0.309981          41
 map_backward                            0.303650        1532
 map_forward                             0.261876        1346
 eddiag                                  0.227502          47
 map_gather                              0.194112        1629
 map_scatter                             0.184809        1629
 set_charge                              0.147249          95
 setdij_                                 0.123676         103
 orthch                                  0.107729          95
 depsum_sym                              0.101174          95
 kinhamil                                0.101037        1128
 overl1                                  0.099714        2256
 overl                                   0.079303        2640
 fftwav_mpi                              0.075545       43832
 w1_dot                                  0.065296        1128
 gemm                                    0.054178        1344
 fftbas_plan_mpi                         0.052637        1439
 forloc                                  0.008881           1
 hamilt_local                            0.005927        1128
 forhar                                  0.003901           1
 fornlr                                  0.003353           1
 rpromu                                  0.003059          56
 redis_pw_all                            0.000827          94
 rpro_isp                                0.000621          56
 rproxyz                                 0.000288           8
 brgrid                                  0.000145           1
 fordep                                  0.000090           1
 redis_pw_over_bands                     0.000072          95
 set_rsgf_all                            0.000035          96
 ---------------------------------------------------------------
  summed up times    10780.8702759743     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                          10780.870276           1
 fock_acc                            10526.561771        2256
 edwav                                5293.226212          94
 fft3d                                5286.070786     2724660
 eddiag                               5270.464051          47
 fft3d_mpi                            5201.092884     2682267
 fock_charge_mu                       2286.237516       81216
 vhamil_trace                         1119.709716     1299456
 apply_gfac_exchange                   605.204610     1299456
 racc0mu_hf                            590.532623       81216
 rpromu_hf                             397.069021       81216
 calc_dllmm_trans                      207.759075     1354752
 m_sum                                 182.843578        2256
 force_and_stress                      156.835815           1
 fftwav_mpi                            120.361728       43832
 fftwav                                120.286183       43832
 w1_gather_glb                          70.304876        2256
 rpro1_hf                               41.236790       55296
 set_dd_paw                             36.976786          96
 overl_fock                             21.036409     1299456
 fftext_mpi                             11.637635        6768
 set_charge                              9.735389          95
 soft_charge_sym                         9.200132          95
 racc0                                   7.001161        3384
 apply_gfac                              6.566464       13824
 w1_copy                                 5.446321       42560
 hamilt_local                            3.937499        1128
 eccp                                    3.910987        4512
 redis_pw                                2.419440        6408
 crrexp_mul_work_add                     2.318597       81216
 eccp_nl_fock                            2.081467      995328
 kinhamil                                2.070661        1128
 lincom                                  1.966616        2264
 phaser                                  1.865998        1168
 vhamil                                  1.860911        1128
 rpro1                                   1.858799        1128
 fftbas_plan_mpi                         1.578147        1439
 pw_charge                               1.350875        3420
 orthch                                  1.288224          95
 pdssyex_zheevx                          1.131680         752
 redis_proj                              0.887671       11680
 orth1                                   0.875645        2648
 w1_dscal                                0.613992        1128
 crrexp_mul_wave                         0.584417       31104
 dfftw_execute                           0.581063        4317
 redis_pw_over_bands                     0.525865          95
 redis_pw_all                            0.525793          94
 map_backward                            0.494838        1532
 map_forward                             0.449609        1346
 rpro_isp                                0.415509          56
 rproxyz                                 0.405807           8
 rspher_all                              0.309981          41
 depsum_sym                              0.276388          95
 fornlr                                  0.259554           1
 map_gather                              0.194112        1629
 map_scatter                             0.184809        1629
 setdij_                                 0.123676         103
 overl1                                  0.099714        2256
 rpromu                                  0.094573          56
 overl                                   0.079303        2640
 w1_dot                                  0.065296        1128
 gemm                                    0.054178        1344
 forloc                                  0.008881           1
 fordep                                  0.006538           1
 forhar                                  0.003901           1
 brgrid                                  0.000145           1
 set_rsgf_all                            0.000035          96
 ---------------------------------------------------------------
 
Profiling took   5.047466  1.964738  0.003864  0.003797 seconds
Profiling took   6.962016 seconds
