 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  06:57:02
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C_h_GW 23May2013              
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C_h_GW 23May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  741.689; ENMIN  =  556.267 eV                                      
   RCLOC  =    0.804    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1782.225                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.162    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
     4  3  2.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508457     23  1.000                                             
     0     81.6349560     23  1.000                                             
     0    204.0873900     23  1.000                                             
     1     -5.2854382     23  1.100                                             
     1    204.0873900     23  1.100                                             
     1    380.9631280     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    204.0873900     23  1.100                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE O_h_GW 22May2013              
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O_h_GW 22May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  765.519; ENMIN  =  574.139 eV                                      
   RCLOC  =    0.907    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1673.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.125    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
     4  3  2.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615316     23  1.000                                             
     0     40.8174780     23  1.000                                             
     0    544.2330400     23  1.000                                             
     1     -9.0304908     23  1.100                                             
     1    163.2699120     23  1.100                                             
     1    435.3864320     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    163.2699120     23  1.100                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE H_h_GW 21Apr2008              
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H_h_GW 21Apr2008                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    0.800    outmost cutoff radius                                   
   RWIGS  =    1.100; RWIGS  =    0.582    wigner-seitz radius (au A)           
   ENMAX  =  700.000; ENMIN  =  350.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1000.000                                                            
   RMAX   =    0.819    core radius for proj-oper                               
   RAUG   =    1.000    factor for augmentation sphere                          
   RDEP   =    0.817    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    3 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
     3  2  1.50        13.6058   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927495     23  0.800                                             
     0      6.8029130     23  0.800                                             
     1     -4.0817478     23  0.800                                             
     1    108.8466080     23  0.800                                             
     2     81.6349560     23  0.800                                             
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 Optimization of the real space projectors (new method)

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

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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    16.063    34.671    0.17E-03    0.49E-03    0.31E-06
   0      8    16.063    17.046    0.16E-03    0.48E-03    0.30E-06
   1      8    16.063     4.271    0.47E-03    0.49E-03    0.26E-06
   1      8    16.063     3.806    0.38E-03    0.39E-03    0.25E-06
   2      7    16.063     2.568    0.88E-04    0.51E-03    0.24E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0041 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0172 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.185  0.507  0.105-  17 1.06  21 1.07  13 1.09   5 1.41
   2  0.315  0.493  0.605-  18 1.06  22 1.07  14 1.09   6 1.41
   3  0.815  0.007  0.395-  19 1.06  23 1.07  15 1.09   7 1.41
   4  0.685  0.993  0.895-  20 1.06  24 1.07  16 1.09   8 1.41
   5  0.445  0.475  0.172-   9 1.01   1 1.41
   6  0.055  0.525  0.672-  10 1.01   2 1.41
   7  0.555  0.975  0.328-  11 1.01   3 1.41
   8  0.945  0.025  0.828-  12 1.01   4 1.41
   9  0.494  0.653  0.232-   5 1.01
  10  0.006  0.347  0.732-   6 1.01
  11  0.506  0.153  0.268-   7 1.01
  12  0.994  0.847  0.768-   8 1.01
  13  0.150  0.313  0.040-   1 1.09
  14  0.350  0.687  0.540-   2 1.09
  15  0.850  0.813  0.460-   3 1.09
  16  0.650  0.187  0.960-   4 1.09
  17  0.029  0.522  0.188-   1 1.06
  18  0.471  0.478  0.688-   2 1.06
  19  0.971  0.022  0.312-   3 1.06
  20  0.529  0.978  0.812-   4 1.06
  21  0.184  0.683  0.027-   1 1.07
  22  0.316  0.317  0.527-   2 1.07
  23  0.816  0.183  0.472-   3 1.07
  24  0.684  0.817  0.973-   4 1.07
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.6410999298
 B/A-ratio  =     1.0499234981
 C/A-ratio  =     1.9105599742
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -4.6410999298,   0.0000000000)
 A2 = (  -4.8727998734,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -8.8670997620)


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.333333  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.068407  0.000000  0.000000      2.000000
  0.000000  0.071822  0.000000      2.000000
  0.068407  0.071822  0.000000      4.000000
  0.000000  0.000000  0.056388      1.000000
  0.068407  0.000000  0.056388      2.000000
  0.000000  0.071822  0.056388      2.000000
  0.068407  0.071822  0.056388      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 100800
   max r-space proj   IRMAX =   1723   max aug-charges    IRDMAX=   3225
   dimension x,y,z NGX =    40 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    80 NGYF=   72 NGZF=  140
   support grid    NGXF=    80 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    38 NGY =   36 NGZ =   69
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  = 1000.0 eV  73.50 Ry    8.57 a.u.  12.56 11.97 22.86*2*pi/ulx,y,z
   ENINI  = 1000.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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-04   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   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 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  =     38    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-08  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
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs
   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
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :     1000.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


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


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14399
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   14355
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   14396
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   14395
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   14382
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   14400
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   14422
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   14390

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

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

 WARNING: aliasing errors must be expected set NGX to  50 to avoid them
 WARNING: aliasing errors must be expected set NGY to  48 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  92 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    51382. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5677. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   wavefun   :       5689. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 23   NGZ = 45
  (NGX  = 80   NGY  = 72   NGZ  =140)
  gives a total of  25875 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      56.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1622
 Maximum index for augmentation-charges          236 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0350: real time    0.0363
    SETDIJ:  cpu time    0.3789: real time    0.3784
     EDDAV:  cpu time    0.8399: real time    0.8390
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2539

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.4913947E+03  (-0.3587381E+04)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.09215414
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       491.39465703 eV

  energy without entropy =      491.39465703  energy(sigma->0) =      491.39465703


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




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


     EDDAV:  cpu time    1.3368: real time    1.3430
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3368: real time    1.3432

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.5379609E+03  (-0.5065736E+03)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -572.05310171
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.56629053 eV

  energy without entropy =      -46.56629053  energy(sigma->0) =      -46.56629053


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




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


     EDDAV:  cpu time    1.0638: real time    1.0656
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0648: real time    1.0658

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.7988305E+02  (-0.7850199E+02)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -651.93614851
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.44933734 eV

  energy without entropy =     -126.44933734  energy(sigma->0) =     -126.44933734


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




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


     EDDAV:  cpu time    1.3928: real time    1.3947
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3938: real time    1.3949

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.6891537E+01  (-0.6874226E+01)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.82768512
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.34087395 eV

  energy without entropy =     -133.34087395  energy(sigma->0) =     -133.34087395


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




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


     EDDAV:  cpu time    1.0768: real time    1.0782
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0381
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1158: real time    1.1177

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1306667E+00  (-0.1305951E+00)
 number of electron      55.9999989 magnetization 
 augmentation part        0.7346953 magnetization 

 Broyden mixing:
  rms(total) = 0.19520E+01    rms(broyden)= 0.19517E+01
  rms(prec ) = 0.26898E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.95835181
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.47154063 eV

  energy without entropy =     -133.47154063  energy(sigma->0) =     -133.47154063


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




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


    POTLOK:  cpu time    0.0330: real time    0.0340
    SETDIJ:  cpu time    0.3799: real time    0.3798
     EDDAV:  cpu time    1.3208: real time    1.3198
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0370: real time    0.0373
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.7717: real time    1.7722

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.9755519E+01  (-0.1646442E+01)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5792003 magnetization 

 Broyden mixing:
  rms(total) = 0.88149E+00    rms(broyden)= 0.88143E+00
  rms(prec ) = 0.11446E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3378
  1.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.19009235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41734406
  PAW double counting   =      2248.79895008    -2233.07043883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.22713131
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.71602194 eV

  energy without entropy =     -123.71602194  energy(sigma->0) =     -123.71602194


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




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


    POTLOK:  cpu time    0.0320: real time    0.0339
    SETDIJ:  cpu time    0.3809: real time    0.3798
     EDDAV:  cpu time    1.1568: real time    1.1569
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0370: real time    0.0372
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.6088: real time    1.6091

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1369899E+01  (-0.2214177E+00)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5627212 magnetization 

 Broyden mixing:
  rms(total) = 0.40847E+00    rms(broyden)= 0.40845E+00
  rms(prec ) = 0.50475E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7333
  1.2217  2.2450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.67676529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.79147698
  PAW double counting   =      2388.92428872    -2373.41108433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.52938510
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.34612262 eV

  energy without entropy =     -122.34612262  energy(sigma->0) =     -122.34612262


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




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


    POTLOK:  cpu time    0.0340: real time    0.0344
    SETDIJ:  cpu time    0.3809: real time    0.3799
     EDDAV:  cpu time    1.2348: real time    1.2339
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0370: real time    0.0372
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.6867: real time    1.6873

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1773880E+00  (-0.4650728E-01)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5710880 magnetization 

 Broyden mixing:
  rms(total) = 0.69030E-01    rms(broyden)= 0.69026E-01
  rms(prec ) = 0.93106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6222
  2.2520  1.1898  1.4249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.50443741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.68234223
  PAW double counting   =      2424.13590688    -2408.59492496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.44296779
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16873465 eV

  energy without entropy =     -122.16873465  energy(sigma->0) =     -122.16873465


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




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


    POTLOK:  cpu time    0.0320: real time    0.0352
    SETDIJ:  cpu time    0.3799: real time    0.3799
     EDDAV:  cpu time    1.2488: real time    1.2481
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0370: real time    0.0372
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.6997: real time    1.7019

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.6086476E-02  (-0.4830212E-02)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5688907 magnetization 

 Broyden mixing:
  rms(total) = 0.24533E-01    rms(broyden)= 0.24531E-01
  rms(prec ) = 0.31337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6709
  2.5071  1.2122  1.2122  1.7521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.98615102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97429252
  PAW double counting   =      2428.85464040    -2413.32991599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.24303345
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17482113 eV

  energy without entropy =     -122.17482113  energy(sigma->0) =     -122.17482113


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




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


    POTLOK:  cpu time    0.0320: real time    0.0333
    SETDIJ:  cpu time    0.3809: real time    0.3798
     EDDAV:  cpu time    1.0488: real time    1.0479
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0370: real time    0.0372
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.5008: real time    1.4997

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4395336E-02  (-0.1018647E-02)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5682799 magnetization 

 Broyden mixing:
  rms(total) = 0.13056E-01    rms(broyden)= 0.13054E-01
  rms(prec ) = 0.16523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6140
  2.4852  1.6811  1.6811  0.8874  1.3352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28089384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10332963
  PAW double counting   =      2430.51105361    -2414.98291012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08514216
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17921646 eV

  energy without entropy =     -122.17921646  energy(sigma->0) =     -122.17921646


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




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


    POTLOK:  cpu time    0.0320: real time    0.0317
    SETDIJ:  cpu time    0.3799: real time    0.3794
     EDDAV:  cpu time    1.3568: real time    1.3564
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0376
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.8067: real time    1.8066

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3869323E-03  (-0.1583947E-03)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5694359 magnetization 

 Broyden mixing:
  rms(total) = 0.56541E-02    rms(broyden)= 0.56523E-02
  rms(prec ) = 0.75132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6062
  2.6722  2.3786  1.4326  1.1383  1.1383  0.8771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.98821694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08493889
  PAW double counting   =      2429.57546879    -2414.04112289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.36601766
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17960340 eV

  energy without entropy =     -122.17960340  energy(sigma->0) =     -122.17960340


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




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


    POTLOK:  cpu time    0.0320: real time    0.0318
    SETDIJ:  cpu time    0.3789: real time    0.3794
     EDDAV:  cpu time    1.0598: real time    1.0590
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0376
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.5108: real time    1.5094

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1247506E-03  (-0.4778713E-04)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5689276 magnetization 

 Broyden mixing:
  rms(total) = 0.13310E-02    rms(broyden)= 0.13306E-02
  rms(prec ) = 0.18132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5962
  2.7081  2.4692  1.4101  1.4101  0.9163  1.1298  1.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.31545577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10100582
  PAW double counting   =      2429.40424952    -2413.87372426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05114987
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17972815 eV

  energy without entropy =     -122.17972815  energy(sigma->0) =     -122.17972815


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




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


    POTLOK:  cpu time    0.0310: real time    0.0317
    SETDIJ:  cpu time    0.3809: real time    0.3793
     EDDAV:  cpu time    1.2998: real time    1.2996
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0376
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.7517: real time    1.7500

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2235424E-04  (-0.1064523E-04)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5686151 magnetization 

 Broyden mixing:
  rms(total) = 0.95993E-03    rms(broyden)= 0.95928E-03
  rms(prec ) = 0.12281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5863
  2.8557  2.2851  1.8975  1.5135  1.1444  0.9452  1.0247  1.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.29564690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10057359
  PAW double counting   =      2428.64855655    -2413.11779656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.07078359
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17975050 eV

  energy without entropy =     -122.17975050  energy(sigma->0) =     -122.17975050


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




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


    POTLOK:  cpu time    0.0320: real time    0.0318
    SETDIJ:  cpu time    0.3799: real time    0.3794
     EDDAV:  cpu time    1.1018: real time    1.1012
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0380: real time    0.0376
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    1.5528: real time    1.5521

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1714554E-05  (-0.7399196E-06)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5686904 magnetization 

 Broyden mixing:
  rms(total) = 0.31301E-03    rms(broyden)= 0.31298E-03
  rms(prec ) = 0.39005E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6069
  2.9043  2.5144  1.9959  1.4477  1.4477  0.9213  1.0263  1.1023  1.1023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28930482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10155025
  PAW double counting   =      2428.25653675    -2412.72522412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.07865670
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17975222 eV

  energy without entropy =     -122.17975222  energy(sigma->0) =     -122.17975222


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




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


    POTLOK:  cpu time    0.0310: real time    0.0327
    SETDIJ:  cpu time    0.3799: real time    0.3793
     EDDAV:  cpu time    1.0388: real time    1.0381
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.4498: real time    1.4503

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.7462118E-06  (-0.1662043E-06)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5686904 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.29421123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10149002
  PAW double counting   =      2428.09506160    -2412.56375134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.07368842
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17975296 eV

  energy without entropy =     -122.17975296  energy(sigma->0) =     -122.17975296


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




 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)
       1-109.7483       2-109.7483       3-109.7483       4-109.7483       5-108.4249
       6-108.4249       7-108.4249       8-108.4249       9 -38.2369      10 -38.2369
      11 -38.2369      12 -38.2369      13 -36.5764      14 -36.5764      15 -36.5764
      16 -36.5764      17 -36.9560      18 -36.9560      19 -36.9560      20 -36.9560
      21 -36.8130      22 -36.8130      23 -36.8130      24 -36.8130
 
 
 
 E-fermi :  -1.8808     XC(G=0):  -7.5611     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6618      2.00000
      2     -21.6154      2.00000
      3     -21.0452      2.00000
      4     -21.0095      2.00000
      5     -12.9082      2.00000
      6     -12.7671      2.00000
      7     -12.6158      2.00000
      8     -12.3945      2.00000
      9      -8.9157      2.00000
     10      -8.7162      2.00000
     11      -8.3475      2.00000
     12      -8.3019      2.00000
     13      -7.0214      2.00000
     14      -7.0130      2.00000
     15      -6.6444      2.00000
     16      -6.6217      2.00000
     17      -6.5418      2.00000
     18      -6.5226      2.00000
     19      -6.0576      2.00000
     20      -5.8774      2.00000
     21      -4.4212      2.00000
     22      -4.4022      2.00000
     23      -3.3858      2.00000
     24      -3.0172      2.00000
     25      -2.9971      2.00000
     26      -2.4038      2.00000
     27      -2.2200      2.00000
     28      -2.1676      2.00000
     29       3.8062      0.00000
     30       4.0103      0.00000
     31       5.1622      0.00000
     32       5.2468      0.00000
     33       6.1639      0.00000
     34       7.3908      0.00000
     35       7.6412      0.00000
     36       7.7334      0.00000
     37       7.7407      0.00000
     38       7.9262      0.00000
     39       8.1774      0.00000
     40       8.7416      0.00000
     41       8.8971      0.00000
     42       9.0397      0.00000
     43       9.2603      0.00000
     44       9.3113      0.00000
     45       9.5314      0.00000
     46      10.2392      0.00000
     47      10.5358      0.00000
     48      10.7417      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6372      2.00000
      2     -21.6138      2.00000
      3     -21.0354      2.00000
      4     -21.0176      2.00000
      5     -12.8815      2.00000
      6     -12.8138      2.00000
      7     -12.7264      2.00000
      8     -12.6272      2.00000
      9      -8.8369      2.00000
     10      -8.7436      2.00000
     11      -8.1673      2.00000
     12      -8.0244      2.00000
     13      -7.1241      2.00000
     14      -7.0197      2.00000
     15      -6.8186      2.00000
     16      -6.5026      2.00000
     17      -6.4367      2.00000
     18      -6.3181      2.00000
     19      -6.1749      2.00000
     20      -6.1061      2.00000
     21      -4.4174      2.00000
     22      -4.4041      2.00000
     23      -3.1590      2.00000
     24      -2.9915      2.00000
     25      -2.6890      2.00000
     26      -2.3073      2.00000
     27      -2.2511      2.00000
     28      -2.1155      2.00000
     29       3.5462      0.00000
     30       4.0302      0.00000
     31       4.8298      0.00000
     32       5.4772      0.00000
     33       5.9508      0.00000
     34       6.0914      0.00000
     35       6.5759      0.00000
     36       7.5525      0.00000
     37       7.8283      0.00000
     38       7.9784      0.00000
     39       8.4239      0.00000
     40       8.7885      0.00000
     41       8.8871      0.00000
     42       9.2118      0.00000
     43       9.4907      0.00000
     44       9.6749      0.00000
     45       9.7897      0.00000
     46       9.9239      0.00000
     47      10.3533      0.00000
     48      10.4916      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5046      2.00000
      2     -21.4748      2.00000
      3     -21.1894      2.00000
      4     -21.1785      2.00000
      5     -12.7678      2.00000
      6     -12.7337      2.00000
      7     -12.6708      2.00000
      8     -12.5073      2.00000
      9      -8.8706      2.00000
     10      -8.5687      2.00000
     11      -8.5628      2.00000
     12      -8.4120      2.00000
     13      -7.0251      2.00000
     14      -6.9952      2.00000
     15      -6.6556      2.00000
     16      -6.5869      2.00000
     17      -6.5813      2.00000
     18      -6.4693      2.00000
     19      -5.9945      2.00000
     20      -5.8894      2.00000
     21      -4.4890      2.00000
     22      -4.1318      2.00000
     23      -3.9205      2.00000
     24      -3.3865      2.00000
     25      -2.6345      2.00000
     26      -2.5877      2.00000
     27      -2.2847      2.00000
     28      -2.0668      2.00000
     29       4.5437      0.00000
     30       5.0613      0.00000
     31       5.5165      0.00000
     32       6.0698      0.00000
     33       6.5908      0.00000
     34       6.8007      0.00000
     35       6.9165      0.00000
     36       7.4091      0.00000
     37       7.7658      0.00000
     38       7.9835      0.00000
     39       8.5358      0.00000
     40       8.7882      0.00000
     41       8.8090      0.00000
     42       8.8391      0.00000
     43       8.9513      0.00000
     44       9.5547      0.00000
     45       9.7510      0.00000
     46      10.2940      0.00000
     47      10.6342      0.00000
     48      10.6589      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4867      2.00000
      2     -21.4716      2.00000
      3     -21.1821      2.00000
      4     -21.1767      2.00000
      5     -12.8096      2.00000
      6     -12.7952      2.00000
      7     -12.7689      2.00000
      8     -12.6672      2.00000
      9      -8.7142      2.00000
     10      -8.6063      2.00000
     11      -8.3162      2.00000
     12      -8.2293      2.00000
     13      -7.0760      2.00000
     14      -7.0167      2.00000
     15      -6.8805      2.00000
     16      -6.6274      2.00000
     17      -6.4436      2.00000
     18      -6.3626      2.00000
     19      -6.1080      2.00000
     20      -6.0905      2.00000
     21      -4.3146      2.00000
     22      -4.1565      2.00000
     23      -3.6279      2.00000
     24      -3.4553      2.00000
     25      -2.4890      2.00000
     26      -2.3557      2.00000
     27      -2.2200      2.00000
     28      -2.0504      2.00000
     29       4.4786      0.00000
     30       4.8629      0.00000
     31       5.5312      0.00000
     32       5.7331      0.00000
     33       5.9463      0.00000
     34       6.2974      0.00000
     35       6.6120      0.00000
     36       6.9536      0.00000
     37       7.7961      0.00000
     38       7.9636      0.00000
     39       8.0986      0.00000
     40       8.6681      0.00000
     41       8.8923      0.00000
     42       9.1919      0.00000
     43       9.3943      0.00000
     44       9.5232      0.00000
     45       9.8382      0.00000
     46      10.0791      0.00000
     47      10.4159      0.00000
     48      10.6233      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6393      2.00000
      2     -21.6393      2.00000
      3     -21.0266      2.00000
      4     -21.0266      2.00000
      5     -12.8623      2.00000
      6     -12.8623      2.00000
      7     -12.4803      2.00000
      8     -12.4803      2.00000
      9      -8.8263      2.00000
     10      -8.8263      2.00000
     11      -8.3142      2.00000
     12      -8.3142      2.00000
     13      -7.0262      2.00000
     14      -7.0262      2.00000
     15      -6.6165      2.00000
     16      -6.6165      2.00000
     17      -6.5256      2.00000
     18      -6.5256      2.00000
     19      -5.9909      2.00000
     20      -5.9909      2.00000
     21      -4.4147      2.00000
     22      -4.4147      2.00000
     23      -3.2491      2.00000
     24      -3.2491      2.00000
     25      -2.6487      2.00000
     26      -2.6487      2.00000
     27      -2.1906      2.00000
     28      -2.1906      2.00000
     29       3.9440      0.00000
     30       3.9440      0.00000
     31       5.2349      0.00000
     32       5.2349      0.00000
     33       6.6474      0.00000
     34       6.6474      0.00000
     35       7.4616      0.00000
     36       7.4616      0.00000
     37       8.0555      0.00000
     38       8.0555      0.00000
     39       8.5063      0.00000
     40       8.5063      0.00000
     41       8.9067      0.00000
     42       8.9067      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7034      0.00000
     46       9.7034      0.00000
     47      10.7255      0.00000
     48      10.7388      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6257      2.00000
      2     -21.6257      2.00000
      3     -21.0263      2.00000
      4     -21.0263      2.00000
      5     -12.8574      2.00000
      6     -12.8574      2.00000
      7     -12.6670      2.00000
      8     -12.6670      2.00000
      9      -8.7948      2.00000
     10      -8.7948      2.00000
     11      -8.0901      2.00000
     12      -8.0901      2.00000
     13      -7.0905      2.00000
     14      -7.0905      2.00000
     15      -6.6535      2.00000
     16      -6.6535      2.00000
     17      -6.3778      2.00000
     18      -6.3778      2.00000
     19      -6.1354      2.00000
     20      -6.1354      2.00000
     21      -4.4079      2.00000
     22      -4.4079      2.00000
     23      -3.0813      2.00000
     24      -3.0813      2.00000
     25      -2.5059      2.00000
     26      -2.5059      2.00000
     27      -2.1739      2.00000
     28      -2.1739      2.00000
     29       3.9624      0.00000
     30       3.9624      0.00000
     31       4.7934      0.00000
     32       4.7934      0.00000
     33       6.1484      0.00000
     34       6.1484      0.00000
     35       7.1877      0.00000
     36       7.1878      0.00000
     37       7.7952      0.00000
     38       7.7952      0.00000
     39       8.5595      0.00000
     40       8.5595      0.00000
     41       9.1752      0.00000
     42       9.1752      0.00000
     43       9.3005      0.00000
     44       9.3005      0.00000
     45       9.6878      0.00000
     46       9.6878      0.00000
     47      10.4954      0.00000
     48      10.5178      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4901      2.00000
      2     -21.4901      2.00000
      3     -21.1836      2.00000
      4     -21.1836      2.00000
      5     -12.7655      2.00000
      6     -12.7655      2.00000
      7     -12.5749      2.00000
      8     -12.5749      2.00000
      9      -8.7551      2.00000
     10      -8.7551      2.00000
     11      -8.4555      2.00000
     12      -8.4555      2.00000
     13      -6.9978      2.00000
     14      -6.9978      2.00000
     15      -6.6348      2.00000
     16      -6.6348      2.00000
     17      -6.5176      2.00000
     18      -6.5176      2.00000
     19      -5.9464      2.00000
     20      -5.9464      2.00000
     21      -4.3691      2.00000
     22      -4.3691      2.00000
     23      -3.6096      2.00000
     24      -3.6096      2.00000
     25      -2.6153      2.00000
     26      -2.6153      2.00000
     27      -2.1537      2.00000
     28      -2.1537      2.00000
     29       4.8033      0.00000
     30       4.8033      0.00000
     31       5.9611      0.00000
     32       5.9611      0.00000
     33       6.4690      0.00000
     34       6.4690      0.00000
     35       7.1398      0.00000
     36       7.1398      0.00000
     37       7.7803      0.00000
     38       7.7803      0.00000
     39       8.5527      0.00000
     40       8.5527      0.00000
     41       8.8027      0.00000
     42       8.8027      0.00000
     43       9.5555      0.00000
     44       9.5555      0.00000
     45      10.0266      0.00000
     46      10.0266      0.00000
     47      10.5684      0.00000
     48      10.5845      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4792      2.00000
      2     -21.4792      2.00000
      3     -21.1793      2.00000
      4     -21.1793      2.00000
      5     -12.8073      2.00000
      6     -12.8073      2.00000
      7     -12.7139      2.00000
      8     -12.7139      2.00000
      9      -8.6418      2.00000
     10      -8.6418      2.00000
     11      -8.2963      2.00000
     12      -8.2963      2.00000
     13      -7.0145      2.00000
     14      -7.0145      2.00000
     15      -6.8096      2.00000
     16      -6.8096      2.00000
     17      -6.3617      2.00000
     18      -6.3617      2.00000
     19      -6.1177      2.00000
     20      -6.1177      2.00000
     21      -4.2390      2.00000
     22      -4.2390      2.00000
     23      -3.5370      2.00000
     24      -3.5370      2.00000
     25      -2.4019      2.00000
     26      -2.4019      2.00000
     27      -2.1513      2.00000
     28      -2.1513      2.00000
     29       4.7391      0.00000
     30       4.7391      0.00000
     31       5.6161      0.00000
     32       5.6161      0.00000
     33       6.1540      0.00000
     34       6.1540      0.00000
     35       6.6848      0.00000
     36       6.6848      0.00000
     37       7.6072      0.00000
     38       7.6072      0.00000
     39       8.3855      0.00000
     40       8.3855      0.00000
     41       9.1007      0.00000
     42       9.1007      0.00000
     43       9.6156      0.00000
     44       9.6156      0.00000
     45      10.0932      0.00000
     46      10.0932      0.00000
     47      10.2811      0.00000
     48      10.2811      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
 10.545  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.112  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.112  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.927  -0.000
 -0.000   0.001   0.000   0.000   0.109  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.416   0.037   0.224   0.019  -0.047  -0.113   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.037   0.002   0.006  -0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.224   0.006   0.038  -0.001   0.012   0.019  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001  -0.001   1.207   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.047  -0.001   0.012   0.009   1.146  -0.135  -0.001   0.042  -0.001  -0.000   0.021  -0.000  -0.007   0.005   0.001  -0.011
 -0.113  -0.000   0.019   0.021  -0.135   0.941   0.000  -0.001   0.040  -0.000  -0.000   0.021  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.042  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.000   0.021  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.021  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -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  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   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   0.031  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.001  -0.031  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0380: real time    0.0376
    FORLOC:  cpu time    0.0060: real time    0.0064
    FORNL :  cpu time    0.2230: real time    0.2228
    STRESS:  cpu time    0.6589: real time    0.6571
    FORCOR:  cpu time    0.0310: real time    0.0323
    FORHAR:  cpu time    0.0120: real time    0.0112
    MIXING:  cpu time    0.0010: real time    0.0018
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.51586   427.85079   333.91785     0.00000    -0.00000    -0.00000
  E(xc)    -238.94218  -239.03107  -239.76808    -0.00000     0.00000    -0.00000
  Local    -998.33569  -817.42522  -584.70668    -0.00001     0.00003     0.00002
  n-local  -202.59304  -216.09976  -217.75733    -0.04637    -0.00001    -0.00001
  augment     8.32498     9.12195     9.68964    -0.00000     0.00000    -0.00000
  Kinetic  1155.30226  1176.41784  1203.71063     0.16078     0.00003     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34100     2.88701     5.73748     0.00000     0.00000     0.00000
  in kB      74.63164    23.06632    45.84062     0.00000     0.00000     0.00000
  external pressure =       47.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.996E+01 -.185E+01 0.409E+01   0.541E-03 -.197E-03 0.170E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.996E+01 0.185E+01 0.409E+01   -.541E-03 0.196E-03 0.171E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.996E+01 -.185E+01 -.409E+01   -.541E-03 -.196E-03 -.171E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.996E+01 0.185E+01 -.409E+01   0.541E-03 0.197E-03 -.170E-03
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   0.214E-03 -.247E-03 -.767E-04
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   -.214E-03 0.247E-03 -.763E-04
   0.844E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   -.214E-03 -.247E-03 0.763E-04
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   0.214E-03 0.247E-03 0.767E-04
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.194E-04 -.113E-03 -.596E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.194E-04 0.113E-03 -.595E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.194E-04 -.113E-03 0.595E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.194E-04 0.113E-03 0.596E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   0.308E-04 0.297E-04 0.332E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   -.308E-04 -.297E-04 0.333E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   -.308E-04 0.297E-04 -.333E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   0.308E-04 -.297E-04 -.332E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.317E+00 -.433E+01   0.367E-04 -.170E-04 -.184E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.317E+00 -.433E+01   -.367E-04 0.170E-04 -.184E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.317E+00 0.433E+01   -.367E-04 -.170E-04 0.184E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.317E+00 0.433E+01   0.367E-04 0.170E-04 0.184E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.352E-01 -.460E+01 0.405E+01   0.166E-04 -.369E-04 0.253E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.352E-01 0.460E+01 0.405E+01   -.166E-04 0.369E-04 0.253E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.352E-01 -.460E+01 -.405E+01   -.166E-04 -.369E-04 -.253E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.352E-01 0.460E+01 -.405E+01   0.166E-04 0.369E-04 -.253E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.417E-03 0.592E-03   0.284E-13 -.284E-13 0.355E-13   -.444E-14 -.178E-14 0.000E+00   0.731E-07 0.115E-07 -.705E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.668189     -0.981783     -0.562400
      1.53639      2.28621      5.36903        -0.668189      0.981783     -0.562400
      3.97279      0.03434      3.49807        -0.668189     -0.981783      0.562400
      3.33641      4.60676      7.93162         0.668189      0.981783      0.562400
      2.16840      2.20452      1.52603         1.210394      0.230810      0.867302
      0.26800      2.43658      5.95958        -1.210394     -0.230810      0.867302
      2.70440      4.52507      2.90752        -1.210394      0.230810     -0.867302
      4.60480      0.11603      7.34107         1.210394     -0.230810     -0.867302
      2.40716      3.03203      2.05362        -0.269546     -0.294302     -0.297616
      0.02924      1.60907      6.48717         0.269546      0.294302     -0.297616
      2.46564      0.71148      2.37993         0.269546     -0.294302      0.297616
      4.84356      3.92962      6.81348        -0.269546      0.294302      0.297616
      0.73287      1.45081      0.35202        -0.197208     -0.253690     -0.187130
      1.70353      3.19029      4.78557         0.197208      0.253690     -0.187130
      4.13993      3.77136      4.08153         0.197208     -0.253690      0.187130
      3.16927      0.86974      8.51508        -0.197208      0.253690      0.187130
      0.14082      2.42126      1.66879        -1.163702      0.326101      0.878216
      2.29558      2.21984      6.10234         1.163702     -0.326101      0.878216
      4.73198      0.10071      2.76476         1.163702      0.326101     -0.878216
      2.57722      4.54039      7.19831        -1.163702     -0.326101     -0.878216
      0.89513      3.16894      0.24385        -0.220710      0.984737     -0.530546
      1.54127      1.47216      4.67739         0.220710     -0.984737     -0.530546
      3.97767      0.84839      4.18970         0.220710      0.984737      0.530546
      3.33153      3.79271      8.62325        -0.220710     -0.984737      0.530546
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000417      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.17975296 eV

  energy  without entropy=     -122.17975296  energy(sigma->0) =     -122.17975296
 


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


    POTLOK:  cpu time    0.4089: real time    0.4083


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


 writing wavefunctions
     LOOP+:  cpu time   25.6311: real time   25.6480
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    51382. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5677. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   wavefun   :       5689. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       28.077
                            User time (sec):       26.325
                          System time (sec):        1.752
                         Elapsed time (sec):       28.118
  
                   Maximum memory used (kb):       73656.
                   Average memory used (kb):           0.
  
                          Minor page faults:        18170
                          Major page faults:            0
                 Voluntary context switches:          354
 
 PROFILE, used timers:     159
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           28.119802                                1   1
    2      brgrid                                0.001166                              1   2
    3      fft3d_mpi                             0.142818                            159   2
    4        fftbas_plan_mpi                       0.131791                          159   3
    5          dfftw_execute                         0.046764                        477   4
    6          map_backward                          0.035580                        144   4
    7            map_gather                            0.006610                       72   5
    8            map_scatter                           0.008696                       72   5
    9          map_forward                           0.044393                        174   4
   10            map_gather                            0.009318                       99   5
   11            map_scatter                           0.008243                       99   5
   12      rspher_all                            0.011789                              2   2
   13      setdij_                               0.011925                             13   2
   14      phaser                                0.012899                              8   2
   15      rpro_isp                              0.052513                              8   2
   16        fftwav_mpi                            0.037857                           24   3
   17          fftwav                                0.037835                         24   4
   18            fft3d                                 0.030163                       24   5
   19        rpromu                                0.014548                            8   3
   20          crrexp_mul_wave                       0.006074                        576   4
   21          gemm                                  0.007965                        192   4
   22      orthch                                0.017002                              1   2
   23        overl                                 0.000227                            8   3
   24        redis_proj                            0.001922                           24   3
   25        redis_pw                              0.006640                           16   3
   26        orth1                                 0.003666                           16   3
   27        lincom                                0.003362                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_dd_paw                            4.537736                             12   2
   30        set_rsgf_all                          0.000008                           12   3
   31      eddav                                17.567204                             15   2
   32        phaser                                0.188832                          120   3
   33        redis_proj                            0.218244                         5340   3
   34        redis_pw                              0.670142                         4245   3
   35        w1_copy                               0.151789                         4365   3
   36        fftwav_mpi                            4.435529                         2550   3
   37          fftwav                                4.433339                       2550   4
   38            fft3d                                 2.946941                     2550   5
   39        eccp                                  0.141675                          360   3
   40        truncate_high_frequency_w1            0.000364                         1815   3
   41        setup_precond                         0.063027                          360   3
   42        hamiltmu                              6.198491                         1455   3
   43          vhamil                                1.590886                       1455   4
   44          raccmu_                               2.639469                       1455   4
   45            overl1                                0.110148                     1455   5
   46            racc0                                 2.520466                     1455   5
   47              crrexp_mul_work_add                   0.860427                  34920   6
   48          kinhamil                              1.940349                       1455   4
   49            fftext_mpi                            1.840474                     1455   5
   50              fft3d_mpi                             1.739108                   1455   6
   51                fft3d                                 1.737080                 1455   7
   52        overl                                 0.036961                         2550   3
   53        orth1                                 0.944633                         4365   3
   54        apply_precond                         0.040819                         1095   3
   55        w1_projall                            1.910495                         1095   3
   56          rpro1                                 1.908473                       1095   4
   57            crrexp_mul_wave                       0.525742                    26280   5
   58        pdssyex_zheevx                        0.187375                          120   3
   59        lincom                                0.079919                          120   3
   60      set_charge                            0.372088                             10   2
   61        soft_charge                           0.276480                           10   3
   62          fftwav_mpi                            0.198050                        160   4
   63            fftwav                                0.197955                      160   5
   64              fft3d                                 0.170050                    160   6
   65          pw_charge                             0.027539                        160   4
   66          fft3d_mpi                             0.012041                         10   4
   67            fftbas_plan_mpi                       0.008151                       10   5
   68              dfftw_execute                         0.002265                     30   6
   69              map_backward                          0.005566                     20   6
   70                map_gather                            0.001392                   20   7
   71                map_scatter                           0.000218                   20   7
   72        depsum                                0.004838                           10   3
   73        fft3d_mpi                             0.010216                           10   3
   74          fftbas_plan_mpi                       0.009902                         10   4
   75            dfftw_execute                         0.002916                       30   5
   76            map_backward                          0.006599                       20   5
   77              map_gather                            0.001917                     10   6
   78              map_scatter                           0.001237                     10   6
   79      brmix                                 0.012623                             10   2
   80        brpre                                 0.000251                           10   3
   81        setg0                                 0.005023                           11   3
   82        broyd                                 0.004216                           10   3
   83          brsav                                 0.000246                         96   4
   84          brget                                 0.000712                        309   4
   85      force_and_stress                      1.346532                              1   2
   86        set_charge                            0.037425                            1   3
   87          soft_charge                           0.027892                          1   4
   88            fftwav_mpi                            0.019892                       16   5
   89              fftwav                                0.019879                     16   6
   90                fft3d                                 0.017188                   16   7
   91            pw_charge                             0.002673                       16   5
   92            fft3d_mpi                             0.001217                        1   5
   93              fftbas_plan_mpi                       0.000813                      1   6
   94                dfftw_execute                         0.000222                    3   7
   95                map_backward                          0.000561                    2   7
   96                  map_gather                            0.000141                  2   8
   97                  map_scatter                           0.000025                  2   8
   98          depsum                                0.000469                          1   4
   99          fft3d_mpi                             0.000993                          1   4
  100            fftbas_plan_mpi                       0.000959                        1   5
  101              dfftw_execute                         0.000292                      3   6
  102              map_backward                          0.000629                      2   6
  103                map_gather                            0.000188                    1   7
  104                map_scatter                           0.000124                    1   7
  105        forloc                                0.006433                            1   3
  106        fornlr                                0.218067                            1   3
  107          rspher_all                            0.027000                          3   4
  108          phaser                                0.038140                         24   4
  109          rpro_isp                              0.145791                         24   4
  110            fftwav_mpi                            0.105432                       72   5
  111              fftwav                                0.105370                     72   6
  112                fft3d                                 0.083887                   72   7
  113            rpromu                                0.040102                       24   5
  114              crrexp_mul_wave                       0.016234                   1728   6
  115              gemm                                  0.022539                    576   6
  116        fordep                                0.004704                            1   3
  117          setdij_                               0.004607                          6   4
  118        setdij_                               0.015141                           20   3
  119        set_dd_paw                            0.373990                            1   3
  120          set_rsgf_all                          0.000001                          1   4
  121        strkin                                0.001925                            1   3
  122        strelo                                0.003701                            1   3
  123        strnlr                                0.636767                            1   3
  124          rspher_all                            0.077679                          9   4
  125          phaser                                0.113305                         72   4
  126          rpro_isp                              0.422699                         72   4
  127            fftwav_mpi                            0.305730                      216   5
  128              fftwav                                0.305555                    216   6
  129                fft3d                                 0.247411                  216   7
  130            rpromu                                0.116298                       72   5
  131              crrexp_mul_wave                       0.046002                   5184   6
  132              gemm                                  0.066381                   1728   6
  133        fft3d_mpi                             0.009255                           11   3
  134          fftbas_plan_mpi                       0.008884                         11   4
  135            dfftw_execute                         0.003321                       33   5
  136            map_forward                           0.002283                       10   5
  137              map_gather                            0.000495                      5   6
  138              map_scatter                           0.000434                      5   6
  139            map_backward                          0.002939                       12   5
  140              map_gather                            0.000546                      6   6
  141              map_scatter                           0.000726                      6   6
  142        forhar                                0.009516                            2   3
  143        strehar                               0.003210                            1   3
  144        chggra                                0.004477                            1   3
  145          fft3d_mpi                             0.002543                          3   4
  146            fftbas_plan_mpi                       0.002447                        3   5
  147              dfftw_execute                         0.000892                      9   6
  148              map_forward                           0.001024                      4   6
  149                map_gather                            0.000265                    2   7
  150                map_scatter                           0.000174                    2   7
  151              map_backward                          0.000430                      2   6
  152                map_gather                            0.000057                    1   7
  153                map_scatter                           0.000117                    1   7
  154        brmix                                 0.001756                            1   3
  155          brpre                                 0.000025                          1   4
  156          setg0                                 0.000499                          1   4
  157          broyd                                 0.000862                          1   4
  158            brsav                                 0.000040                       16   5
  159            brget                                 0.000141                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                   5.232721        4493
 set_dd_paw                              4.911718          13
 total_time                              4.033506           1
 eddav                                   2.298906          15
 racc0                                   1.660039        1455
 fftwav                                  1.604292        3038
 vhamil                                  1.590886        1455
 rpro1                                   1.382731        1095
 orth1                                   0.948299        4381
 crrexp_mul_work_add                     0.860427       34920
 redis_pw                                0.676782        4261
 crrexp_mul_wave                         0.594051       33768
 phaser                                  0.353176         224
 redis_proj                              0.220166        5364
 pdssyex_zheevx                          0.187375         120
 w1_copy                                 0.151789        4365
 eccp                                    0.141675         360
 rspher_all                              0.116469          14
 overl1                                  0.110148        1455
 fftext_mpi                              0.101366        1455
 kinhamil                                0.099875        1455
 gemm                                    0.096885        2496
 set_charge                              0.088626          11
 lincom                                  0.083282         128
 setup_precond                           0.063027         360
 dfftw_execute                           0.056674         585
 soft_charge                             0.042959          11
 apply_precond                           0.040819        1095
 overl                                   0.037188        2558
 setdij_                                 0.031673          39
 map_backward                            0.030313         202
 pw_charge                               0.030212         176
 map_forward                             0.028771         188
 hamiltmu                                0.027786        1455
 strnlr                                  0.023084           1
 map_gather                              0.020928         218
 force_and_stress                        0.020164           1
 map_scatter                             0.019993         218
 fft3d_mpi                               0.018165        1650
 forhar                                  0.009516           2
 raccmu_                                 0.008855        1455
 fornlr                                  0.007136           1
 forloc                                  0.006433           1
 fftbas_plan_mpi                         0.006268         195
 rpromu                                  0.005752         104
 setg0                                   0.005522          12
 depsum                                  0.005307          11
 broyd                                   0.003940          11
 strelo                                  0.003701           1
 brmix                                   0.003502          11
 strehar                                 0.003210           1
 fftwav_mpi                              0.002557        3038
 w1_projall                              0.002023        1095
 chggra                                  0.001934           1
 strkin                                  0.001925           1
 orthch                                  0.001185           1
 brgrid                                  0.001166           1
 rpro_isp                                0.001037         104
 brget                                   0.000853         368
 truncate_high_frequency_w1              0.000364        1815
 brsav                                   0.000286         112
 brpre                                   0.000276          11
 fordep                                  0.000097           1
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    28.1198019981384     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             28.119802           1
 eddav                                  17.567204          15
 hamiltmu                                6.198491        1455
 fft3d                                   5.232721        4493
 fftwav_mpi                              5.102490        3038
 fftwav                                  5.099933        3038
 set_dd_paw                              4.911726          13
 raccmu_                                 2.639469        1455
 racc0                                   2.520466        1455
 kinhamil                                1.940349        1455
 fft3d_mpi                               1.918191        1650
 w1_projall                              1.910495        1095
 rpro1                                   1.908473        1095
 fftext_mpi                              1.840474        1455
 vhamil                                  1.590886        1455
 force_and_stress                        1.346532           1
 orth1                                   0.948299        4381
 crrexp_mul_work_add                     0.860427       34920
 redis_pw                                0.676782        4261
 strnlr                                  0.636767           1
 rpro_isp                                0.621003         104
 crrexp_mul_wave                         0.594051       33768
 set_charge                              0.409513          11
 phaser                                  0.353176         224
 soft_charge                             0.304372          11
 redis_proj                              0.220166        5364
 fornlr                                  0.218067           1
 pdssyex_zheevx                          0.187375         120
 rpromu                                  0.170948         104
 fftbas_plan_mpi                         0.162946         195
 w1_copy                                 0.151789        4365
 eccp                                    0.141675         360
 rspher_all                              0.116469          14
 overl1                                  0.110148        1455
 gemm                                    0.096885        2496
 lincom                                  0.083282         128
 setup_precond                           0.063027         360
 dfftw_execute                           0.056674         585
 map_backward                            0.052305         202
 map_forward                             0.047700         188
 apply_precond                           0.040819        1095
 overl                                   0.037188        2558
 setdij_                                 0.031673          39
 pw_charge                               0.030212         176
 map_gather                              0.020928         218
 map_scatter                             0.019993         218
 orthch                                  0.017002           1
 brmix                                   0.014379          11
 forhar                                  0.009516           2
 forloc                                  0.006433           1
 setg0                                   0.005522          12
 depsum                                  0.005307          11
 broyd                                   0.005079          11
 fordep                                  0.004704           1
 chggra                                  0.004477           1
 strelo                                  0.003701           1
 strehar                                 0.003210           1
 strkin                                  0.001925           1
 brgrid                                  0.001166           1
 brget                                   0.000853         368
 truncate_high_frequency_w1              0.000364        1815
 brsav                                   0.000286         112
 brpre                                   0.000276          11
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.029166  0.017637  0.003920  0.003875 seconds
Profiling took   0.022898 seconds
