 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  05:01:21
 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] = [ 14.37, 28.73] = [ 57.79,231.16] Ry 
 Optimized for a Real-space Cutoff    1.13 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    14.366     6.079    0.24E-04    0.62E-05    0.24E-07
   0     10    14.366     8.448    0.43E-04    0.48E-04    0.38E-06
   0     10    14.366    93.958    0.61E-04    0.23E-04    0.90E-06
   1      9    14.366     2.481    0.39E-05    0.74E-05    0.18E-06
   1      9    14.366     1.887    0.55E-04    0.97E-04    0.36E-06
   1      9    14.366     1.919    0.40E-03    0.39E-03    0.86E-06
   2      9    14.366     1.845    0.56E-04    0.10E-03    0.20E-06
   2      9    14.366     2.455    0.11E-03    0.20E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 14.37, 28.73] = [ 57.79,231.16] Ry 
 Optimized for a Real-space Cutoff    1.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    14.366     6.557    0.81E-04    0.29E-04    0.96E-06
   0      9    14.366     3.134    0.11E-03    0.23E-04    0.13E-05
   0      9    14.366     0.493    0.10E-03    0.43E-04    0.78E-06
   1      9    14.366     1.858    0.16E-03    0.31E-04    0.55E-06
   1      9    14.366     1.158    0.74E-04    0.16E-03    0.69E-06
   1      9    14.366     0.989    0.29E-03    0.27E-04    0.96E-06
   2      8    14.366     3.124    0.38E-03    0.47E-03    0.18E-06
   2      8    14.366     2.755    0.31E-03    0.39E-03    0.18E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 14.17, 28.82] = [ 56.25,232.56] Ry 
 Optimized for a Real-space Cutoff    0.98 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    14.173    34.671    0.21E-03    0.36E-03    0.29E-06
   0      8    14.173    17.046    0.21E-03    0.35E-03    0.29E-06
   1      8    14.173     4.173    0.36E-04    0.26E-03    0.52E-06
   1      8    14.173     3.793    0.39E-04    0.25E-03    0.47E-06
   2      7    14.173     2.344    0.38E-03    0.98E-03    0.35E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0117 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0522 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0035 (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 =  73728
   max r-space proj   IRMAX =   2281   max aug-charges    IRDMAX=   2412
   dimension x,y,z NGX =    36 NGY =   32 NGZ =   64
   dimension x,y,z NGXF=    72 NGYF=   64 NGZF=  128
   support grid    NGXF=    72 NGYF=   64 NGZF=  128
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 11.46, 12.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 22.93, 24.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    34 NGY =   32 NGZ =   61
 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  =  800.0 eV  58.80 Ry    7.67 a.u.  11.24 10.70 20.45*2*pi/ulx,y,z
   ENINI  =  800.0     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  :      800.00
  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:   10335
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   10298
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   10288
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   10296
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   10312
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   10300
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   10284
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   10278

 maximum and minimum number of plane-waves per node :     10335    10278

 maximum number of plane-waves:     10335
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   10   IZMAX=   20
   IXMIN=  -11   IYMIN=  -11   IZMIN=  -20

 WARNING: aliasing errors must be expected set NGX to  46 to avoid them
 WARNING: aliasing errors must be expected set NGY to  44 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  82 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    48498. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       6537. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   wavefun   :       4116. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 21   NGZ = 41
  (NGX  = 72   NGY  = 64   NGZ  =128)
  gives a total of  19803 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         2167
 Maximum index for augmentation-charges          303 (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    0.0016


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


    POTLOK:  cpu time    0.0240: real time    0.0273
    SETDIJ:  cpu time    0.3789: real time    0.3780
     EDDAV:  cpu time    0.6549: real time    0.6536
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0578: real time    1.0592

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.4229104E+03  (-0.3223713E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =      -102.36085929
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       422.91040790 eV

  energy without entropy =      422.91040794  energy(sigma->0) =      422.91040792


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




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


     EDDAV:  cpu time    1.0398: real time    1.0413
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0398: real time    1.0415

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4828891E+03  (-0.4563629E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -585.24997342
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.97870619 eV

  energy without entropy =      -59.97870619  energy(sigma->0) =      -59.97870619


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




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


     EDDAV:  cpu time    0.8299: real time    0.8310
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8299: real time    0.8311

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6871895E+02  (-0.6774974E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.96892551
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.69765828 eV

  energy without entropy =     -128.69765828  energy(sigma->0) =     -128.69765828


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




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


     EDDAV:  cpu time    1.0368: real time    1.0429
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0368: real time    1.0431

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4609243E+01  (-0.4599932E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.57816828
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.30690105 eV

  energy without entropy =     -133.30690105  energy(sigma->0) =     -133.30690105


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




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


     EDDAV:  cpu time    0.8149: real time    0.8157
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0243
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8399: real time    0.8411

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6987878E-01  (-0.6985411E-01)
 number of electron      56.0000024 magnetization 
 augmentation part        0.7106237 magnetization 

 Broyden mixing:
  rms(total) = 0.19564E+01    rms(broyden)= 0.19555E+01
  rms(prec ) = 0.26910E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.64804707
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.37677984 eV

  energy without entropy =     -133.37677984  energy(sigma->0) =     -133.37677984


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




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


    POTLOK:  cpu time    0.0240: real time    0.0267
    SETDIJ:  cpu time    0.3789: real time    0.3794
     EDDAV:  cpu time    0.9439: real time    0.9423
       DOS:  cpu time    0.0000: real time    0.0007
    CHARGE:  cpu time    0.0240: real time    0.0240
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.3718: real time    1.3740

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.9758515E+01  (-0.1614303E+01)
 number of electron      56.0000019 magnetization 
 augmentation part        0.5630889 magnetization 

 Broyden mixing:
  rms(total) = 0.88193E+00    rms(broyden)= 0.88181E+00
  rms(prec ) = 0.11443E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3516
  1.3516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1165.99366600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41888973
  PAW double counting   =      2221.72364563    -2205.92958169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.17737136
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.61826461 eV

  energy without entropy =     -123.61826461  energy(sigma->0) =     -123.61826461


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




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


    POTLOK:  cpu time    0.0230: real time    0.0269
    SETDIJ:  cpu time    0.3799: real time    0.3793
     EDDAV:  cpu time    0.8979: real time    0.8977
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0239
    MIXING:  cpu time    0.0020: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.3268: real time    1.3290

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1346870E+01  (-0.2436318E+00)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5462444 magnetization 

 Broyden mixing:
  rms(total) = 0.41165E+00    rms(broyden)= 0.41160E+00
  rms(prec ) = 0.50703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7435
  1.2429  2.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1207.11191582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.83596716
  PAW double counting   =      2352.39401551    -2336.79449683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.93478413
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.27139503 eV

  energy without entropy =     -122.27139503  energy(sigma->0) =     -122.27139503


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




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


    POTLOK:  cpu time    0.0240: real time    0.0257
    SETDIJ:  cpu time    0.3789: real time    0.3795
     EDDAV:  cpu time    0.9189: real time    0.9173
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0239
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3468: real time    1.3476

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1772630E+00  (-0.4548954E-01)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5566255 magnetization 

 Broyden mixing:
  rms(total) = 0.67245E-01    rms(broyden)= 0.67236E-01
  rms(prec ) = 0.91581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6024
  2.2631  1.2721  1.2721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1221.82276909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.66742128
  PAW double counting   =      2379.17294762    -2363.51127803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.94027291
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.09413203 eV

  energy without entropy =     -122.09413203  energy(sigma->0) =     -122.09413203


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




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


    POTLOK:  cpu time    0.0230: real time    0.0256
    SETDIJ:  cpu time    0.3799: real time    0.3794
     EDDAV:  cpu time    0.9189: real time    0.9181
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0239
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3468: real time    1.3481

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.4675897E-02  (-0.4198783E-02)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552438 magnetization 

 Broyden mixing:
  rms(total) = 0.26529E-01    rms(broyden)= 0.26526E-01
  rms(prec ) = 0.33658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6688
  2.5067  1.1717  1.1717  1.8252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.88625467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.98891326
  PAW double counting   =      2388.72778681    -2373.08705048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.18202194
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.09880793 eV

  energy without entropy =     -122.09880793  energy(sigma->0) =     -122.09880793


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




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


    POTLOK:  cpu time    0.0230: real time    0.0256
    SETDIJ:  cpu time    0.3809: real time    0.3793
     EDDAV:  cpu time    0.8669: real time    0.8659
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0239
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2958: real time    1.2960

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4771483E-02  (-0.1196499E-02)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5542856 magnetization 

 Broyden mixing:
  rms(total) = 0.15399E-01    rms(broyden)= 0.15393E-01
  rms(prec ) = 0.19731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5998
  2.5134  1.5262  1.5262  1.5564  0.8767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.24128478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12377627
  PAW double counting   =      2392.44707929    -2376.80648101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.96648827
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10357941 eV

  energy without entropy =     -122.10357941  energy(sigma->0) =     -122.10357941


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




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


    POTLOK:  cpu time    0.0230: real time    0.0256
    SETDIJ:  cpu time    0.3809: real time    0.3796
     EDDAV:  cpu time    1.0538: real time    1.0531
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0230: real time    0.0240
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.4828: real time    1.4841

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1896505E-03  (-0.2187017E-03)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5561936 magnetization 

 Broyden mixing:
  rms(total) = 0.71355E-02    rms(broyden)= 0.71313E-02
  rms(prec ) = 0.94081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5764
  2.6781  2.2960  1.4297  0.9080  1.0734  1.0734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.79636547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10000227
  PAW double counting   =      2392.16274677    -2376.51509799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.39487372
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10376906 eV

  energy without entropy =     -122.10376906  energy(sigma->0) =     -122.10376906


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




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


    POTLOK:  cpu time    0.0240: real time    0.0245
    SETDIJ:  cpu time    0.3799: real time    0.3798
     EDDAV:  cpu time    0.8279: real time    0.8264
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0241
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2563

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.8869514E-04  (-0.7172319E-04)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5555703 magnetization 

 Broyden mixing:
  rms(total) = 0.17247E-02    rms(broyden)= 0.17239E-02
  rms(prec ) = 0.23044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5694
  2.7132  2.4633  1.3787  1.3787  0.9325  1.0597  1.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.20678479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11873213
  PAW double counting   =      2393.84509951    -2378.20324557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.99747811
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10385776 eV

  energy without entropy =     -122.10385776  energy(sigma->0) =     -122.10385776


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




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


    POTLOK:  cpu time    0.0240: real time    0.0235
    SETDIJ:  cpu time    0.3789: real time    0.3796
     EDDAV:  cpu time    0.9549: real time    0.9539
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0241
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.3838: real time    1.3827

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2953128E-04  (-0.1331703E-04)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552599 magnetization 

 Broyden mixing:
  rms(total) = 0.87066E-03    rms(broyden)= 0.86898E-03
  rms(prec ) = 0.10888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5502
  2.8033  2.2477  1.6436  1.6436  1.1574  0.9715  0.9673  0.9673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.16817352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11646176
  PAW double counting   =      2393.63902053    -2377.99691194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.03410320
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10388729 eV

  energy without entropy =     -122.10388729  energy(sigma->0) =     -122.10388729


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




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


    POTLOK:  cpu time    0.0230: real time    0.0235
    SETDIJ:  cpu time    0.3799: real time    0.3798
     EDDAV:  cpu time    0.8699: real time    0.8689
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0240: real time    0.0241
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.2978: real time    1.2983

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2874292E-05  (-0.7260788E-06)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552842 magnetization 

 Broyden mixing:
  rms(total) = 0.59263E-03    rms(broyden)= 0.59252E-03
  rms(prec ) = 0.76021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5984
  2.8524  2.6198  2.0265  1.3819  1.3819  0.9191  1.0844  1.0599  1.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.18532584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11900546
  PAW double counting   =      2393.58137801    -2377.93894841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.01981846
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10389016 eV

  energy without entropy =     -122.10389016  energy(sigma->0) =     -122.10389016


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




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


    POTLOK:  cpu time    0.0240: real time    0.0246
    SETDIJ:  cpu time    0.3799: real time    0.3797
     EDDAV:  cpu time    0.7979: real time    0.7974
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2018: real time    1.2018

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7283957E-06  (-0.2593942E-06)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.17975659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11814280
  PAW double counting   =      2393.54767992    -2377.90513553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.02464058
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10389089 eV

  energy without entropy =     -122.10389089  energy(sigma->0) =     -122.10389089


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




 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)
       1-109.7638       2-109.7638       3-109.7638       4-109.7638       5-108.4512
       6-108.4512       7-108.4512       8-108.4512       9 -38.2460      10 -38.2460
      11 -38.2460      12 -38.2460      13 -36.5852      14 -36.5852      15 -36.5852
      16 -36.5852      17 -36.9645      18 -36.9645      19 -36.9645      20 -36.9645
      21 -36.8218      22 -36.8218      23 -36.8218      24 -36.8218
 
 
 
 E-fermi :  -1.8720     XC(G=0):  -7.5628     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6664      2.00000
      2     -21.6202      2.00000
      3     -21.0503      2.00000
      4     -21.0145      2.00000
      5     -12.9079      2.00000
      6     -12.7669      2.00000
      7     -12.6156      2.00000
      8     -12.3942      2.00000
      9      -8.9139      2.00000
     10      -8.7144      2.00000
     11      -8.3460      2.00000
     12      -8.3004      2.00000
     13      -7.0193      2.00000
     14      -7.0113      2.00000
     15      -6.6424      2.00000
     16      -6.6203      2.00000
     17      -6.5404      2.00000
     18      -6.5211      2.00000
     19      -6.0559      2.00000
     20      -5.8753      2.00000
     21      -4.4185      2.00000
     22      -4.3995      2.00000
     23      -3.3833      2.00000
     24      -3.0149      2.00000
     25      -2.9955      2.00000
     26      -2.4019      2.00000
     27      -2.2176      2.00000
     28      -2.1656      2.00000
     29       3.8044      0.00000
     30       4.0082      0.00000
     31       5.1597      0.00000
     32       5.2449      0.00000
     33       6.1639      0.00000
     34       7.3874      0.00000
     35       7.6419      0.00000
     36       7.7343      0.00000
     37       7.7407      0.00000
     38       7.9276      0.00000
     39       8.1779      0.00000
     40       8.7425      0.00000
     41       8.8971      0.00000
     42       9.0405      0.00000
     43       9.2618      0.00000
     44       9.3105      0.00000
     45       9.5323      0.00000
     46      10.2406      0.00000
     47      10.5100      0.00000
     48      10.7104      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6419      2.00000
      2     -21.6185      2.00000
      3     -21.0404      2.00000
      4     -21.0226      2.00000
      5     -12.8811      2.00000
      6     -12.8134      2.00000
      7     -12.7262      2.00000
      8     -12.6270      2.00000
      9      -8.8350      2.00000
     10      -8.7417      2.00000
     11      -8.1656      2.00000
     12      -8.0227      2.00000
     13      -7.1219      2.00000
     14      -7.0177      2.00000
     15      -6.8167      2.00000
     16      -6.5005      2.00000
     17      -6.4350      2.00000
     18      -6.3167      2.00000
     19      -6.1740      2.00000
     20      -6.1041      2.00000
     21      -4.4147      2.00000
     22      -4.4014      2.00000
     23      -3.1566      2.00000
     24      -2.9888      2.00000
     25      -2.6866      2.00000
     26      -2.3046      2.00000
     27      -2.2488      2.00000
     28      -2.1128      2.00000
     29       3.5442      0.00000
     30       4.0281      0.00000
     31       4.8285      0.00000
     32       5.4757      0.00000
     33       5.9485      0.00000
     34       6.0904      0.00000
     35       6.5753      0.00000
     36       7.5534      0.00000
     37       7.8294      0.00000
     38       7.9781      0.00000
     39       8.4226      0.00000
     40       8.7889      0.00000
     41       8.8882      0.00000
     42       9.2132      0.00000
     43       9.4907      0.00000
     44       9.6753      0.00000
     45       9.7902      0.00000
     46       9.9238      0.00000
     47      10.3477      0.00000
     48      10.4735      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5093      2.00000
      2     -21.4795      2.00000
      3     -21.1943      2.00000
      4     -21.1833      2.00000
      5     -12.7672      2.00000
      6     -12.7334      2.00000
      7     -12.6704      2.00000
      8     -12.5069      2.00000
      9      -8.8688      2.00000
     10      -8.5668      2.00000
     11      -8.5610      2.00000
     12      -8.4103      2.00000
     13      -7.0235      2.00000
     14      -6.9928      2.00000
     15      -6.6539      2.00000
     16      -6.5853      2.00000
     17      -6.5789      2.00000
     18      -6.4670      2.00000
     19      -5.9927      2.00000
     20      -5.8873      2.00000
     21      -4.4868      2.00000
     22      -4.1290      2.00000
     23      -3.9180      2.00000
     24      -3.3835      2.00000
     25      -2.6324      2.00000
     26      -2.5856      2.00000
     27      -2.2817      2.00000
     28      -2.0642      2.00000
     29       4.5422      0.00000
     30       5.0600      0.00000
     31       5.5148      0.00000
     32       6.0685      0.00000
     33       6.5908      0.00000
     34       6.8015      0.00000
     35       6.9171      0.00000
     36       7.4098      0.00000
     37       7.7667      0.00000
     38       7.9819      0.00000
     39       8.5357      0.00000
     40       8.7885      0.00000
     41       8.8081      0.00000
     42       8.8388      0.00000
     43       8.9510      0.00000
     44       9.5547      0.00000
     45       9.7521      0.00000
     46      10.2942      0.00000
     47      10.6437      0.00000
     48      10.6821      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4914      2.00000
      2     -21.4764      2.00000
      3     -21.1870      2.00000
      4     -21.1816      2.00000
      5     -12.8091      2.00000
      6     -12.7948      2.00000
      7     -12.7687      2.00000
      8     -12.6668      2.00000
      9      -8.7124      2.00000
     10      -8.6045      2.00000
     11      -8.3144      2.00000
     12      -8.2275      2.00000
     13      -7.0740      2.00000
     14      -7.0148      2.00000
     15      -6.8783      2.00000
     16      -6.6250      2.00000
     17      -6.4420      2.00000
     18      -6.3613      2.00000
     19      -6.1066      2.00000
     20      -6.0887      2.00000
     21      -4.3123      2.00000
     22      -4.1540      2.00000
     23      -3.6254      2.00000
     24      -3.4525      2.00000
     25      -2.4868      2.00000
     26      -2.3531      2.00000
     27      -2.2175      2.00000
     28      -2.0477      2.00000
     29       4.4770      0.00000
     30       4.8614      0.00000
     31       5.5303      0.00000
     32       5.7328      0.00000
     33       5.9459      0.00000
     34       6.2965      0.00000
     35       6.6112      0.00000
     36       6.9530      0.00000
     37       7.7962      0.00000
     38       7.9635      0.00000
     39       8.0979      0.00000
     40       8.6680      0.00000
     41       8.8922      0.00000
     42       9.1924      0.00000
     43       9.3941      0.00000
     44       9.5236      0.00000
     45       9.8393      0.00000
     46      10.0814      0.00000
     47      10.4175      0.00000
     48      10.6477      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6440      2.00000
      2     -21.6440      2.00000
      3     -21.0316      2.00000
      4     -21.0316      2.00000
      5     -12.8620      2.00000
      6     -12.8620      2.00000
      7     -12.4799      2.00000
      8     -12.4799      2.00000
      9      -8.8244      2.00000
     10      -8.8244      2.00000
     11      -8.3125      2.00000
     12      -8.3125      2.00000
     13      -7.0242      2.00000
     14      -7.0242      2.00000
     15      -6.6151      2.00000
     16      -6.6151      2.00000
     17      -6.5239      2.00000
     18      -6.5239      2.00000
     19      -5.9890      2.00000
     20      -5.9890      2.00000
     21      -4.4119      2.00000
     22      -4.4119      2.00000
     23      -3.2464      2.00000
     24      -3.2464      2.00000
     25      -2.6464      2.00000
     26      -2.6464      2.00000
     27      -2.1882      2.00000
     28      -2.1882      2.00000
     29       3.9421      0.00000
     30       3.9421      0.00000
     31       5.2329      0.00000
     32       5.2329      0.00000
     33       6.6464      0.00000
     34       6.6464      0.00000
     35       7.4612      0.00000
     36       7.4613      0.00000
     37       8.0562      0.00000
     38       8.0562      0.00000
     39       8.5076      0.00000
     40       8.5076      0.00000
     41       8.9068      0.00000
     42       8.9068      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7040      0.00000
     46       9.7040      0.00000
     47      10.7274      0.00000
     48      10.7347      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6304      2.00000
      2     -21.6304      2.00000
      3     -21.0313      2.00000
      4     -21.0313      2.00000
      5     -12.8570      2.00000
      6     -12.8569      2.00000
      7     -12.6668      2.00000
      8     -12.6668      2.00000
      9      -8.7930      2.00000
     10      -8.7930      2.00000
     11      -8.0884      2.00000
     12      -8.0884      2.00000
     13      -7.0886      2.00000
     14      -7.0886      2.00000
     15      -6.6514      2.00000
     16      -6.6514      2.00000
     17      -6.3763      2.00000
     18      -6.3763      2.00000
     19      -6.1340      2.00000
     20      -6.1340      2.00000
     21      -4.4052      2.00000
     22      -4.4052      2.00000
     23      -3.0787      2.00000
     24      -3.0787      2.00000
     25      -2.5033      2.00000
     26      -2.5033      2.00000
     27      -2.1716      2.00000
     28      -2.1716      2.00000
     29       3.9605      0.00000
     30       3.9605      0.00000
     31       4.7919      0.00000
     32       4.7919      0.00000
     33       6.1463      0.00000
     34       6.1463      0.00000
     35       7.1878      0.00000
     36       7.1878      0.00000
     37       7.7961      0.00000
     38       7.7961      0.00000
     39       8.5594      0.00000
     40       8.5594      0.00000
     41       9.1761      0.00000
     42       9.1761      0.00000
     43       9.3003      0.00000
     44       9.3003      0.00000
     45       9.6886      0.00000
     46       9.6886      0.00000
     47      10.4967      0.00000
     48      10.4977      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4948      2.00000
      2     -21.4948      2.00000
      3     -21.1885      2.00000
      4     -21.1885      2.00000
      5     -12.7650      2.00000
      6     -12.7650      2.00000
      7     -12.5744      2.00000
      8     -12.5744      2.00000
      9      -8.7533      2.00000
     10      -8.7533      2.00000
     11      -8.4537      2.00000
     12      -8.4537      2.00000
     13      -6.9957      2.00000
     14      -6.9957      2.00000
     15      -6.6332      2.00000
     16      -6.6332      2.00000
     17      -6.5154      2.00000
     18      -6.5154      2.00000
     19      -5.9445      2.00000
     20      -5.9445      2.00000
     21      -4.3669      2.00000
     22      -4.3669      2.00000
     23      -3.6071      2.00000
     24      -3.6071      2.00000
     25      -2.6129      2.00000
     26      -2.6129      2.00000
     27      -2.1509      2.00000
     28      -2.1509      2.00000
     29       4.8019      0.00000
     30       4.8019      0.00000
     31       5.9595      0.00000
     32       5.9595      0.00000
     33       6.4690      0.00000
     34       6.4690      0.00000
     35       7.1405      0.00000
     36       7.1405      0.00000
     37       7.7808      0.00000
     38       7.7808      0.00000
     39       8.5520      0.00000
     40       8.5520      0.00000
     41       8.8020      0.00000
     42       8.8020      0.00000
     43       9.5563      0.00000
     44       9.5563      0.00000
     45      10.0269      0.00000
     46      10.0269      0.00000
     47      10.5688      0.00000
     48      10.5759      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4840      2.00000
      2     -21.4840      2.00000
      3     -21.1842      2.00000
      4     -21.1842      2.00000
      5     -12.8068      2.00000
      6     -12.8068      2.00000
      7     -12.7135      2.00000
      8     -12.7135      2.00000
      9      -8.6400      2.00000
     10      -8.6400      2.00000
     11      -8.2944      2.00000
     12      -8.2944      2.00000
     13      -7.0124      2.00000
     14      -7.0124      2.00000
     15      -6.8075      2.00000
     16      -6.8075      2.00000
     17      -6.3600      2.00000
     18      -6.3600      2.00000
     19      -6.1161      2.00000
     20      -6.1161      2.00000
     21      -4.2366      2.00000
     22      -4.2366      2.00000
     23      -3.5344      2.00000
     24      -3.5344      2.00000
     25      -2.3992      2.00000
     26      -2.3992      2.00000
     27      -2.1484      2.00000
     28      -2.1484      2.00000
     29       4.7378      0.00000
     30       4.7378      0.00000
     31       5.6151      0.00000
     32       5.6151      0.00000
     33       6.1536      0.00000
     34       6.1536      0.00000
     35       6.6844      0.00000
     36       6.6844      0.00000
     37       7.6068      0.00000
     38       7.6068      0.00000
     39       8.3847      0.00000
     40       8.3847      0.00000
     41       9.1011      0.00000
     42       9.1011      0.00000
     43       9.6167      0.00000
     44       9.6167      0.00000
     45      10.0944      0.00000
     46      10.0944      0.00000
     47      10.2825      0.00000
     48      10.2825      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
 10.544  -0.031   0.041  -0.001   0.005   0.011   0.000   0.001
 -0.031  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.041   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.614   0.000   0.001  -0.112  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.110
  0.011   0.001   0.001   0.001  -0.003  -3.621  -0.000   0.001
  0.000   0.000   0.000  -0.112  -0.001  -0.000  26.587  -0.000
  0.001  -0.001  -0.000  -0.001  -0.110   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.108   0.001  -0.004
 -0.000  -0.000  -0.000   0.109   0.000   0.000 -17.927  -0.000
 -0.000   0.001   0.000   0.000   0.108  -0.001  -0.000 -17.925
 -0.000   0.002   0.000   0.000  -0.001   0.106  -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   0.002   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
  1.431   0.016   0.291   0.020  -0.047  -0.114   0.000  -0.001  -0.002  -0.000  -0.000  -0.001   0.001  -0.002   0.002  -0.004
  0.016   0.001   0.003  -0.002  -0.001   0.002  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.291   0.003   0.061   0.003   0.011   0.011  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.020  -0.002   0.003   1.210   0.009   0.021   0.040  -0.001   0.000   0.017  -0.000  -0.000  -0.005  -0.038   0.006  -0.007
 -0.047  -0.001   0.011   0.009   1.149  -0.136  -0.001   0.041  -0.001  -0.000   0.018   0.000  -0.007   0.005   0.001  -0.011
 -0.114   0.002   0.011   0.021  -0.136   0.943   0.000  -0.001   0.040  -0.000   0.000   0.019  -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   0.041  -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   0.017  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.018   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.000   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -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  -0.038   0.005  -0.007  -0.001   0.000  -0.000  -0.000   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   0.000  -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   0.037   0.013   0.000   0.001   0.001   0.000   0.001   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.001   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.002   0.000   0.000  -0.005   0.000   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  -0.002  -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    0.0240: real time    0.0240
    FORLOC:  cpu time    0.0040: real time    0.0047
    FORNL :  cpu time    0.1950: real time    0.1943
    STRESS:  cpu time    0.5729: real time    0.5721
    FORCOR:  cpu time    0.0240: real time    0.0238
    FORHAR:  cpu time    0.0080: real time    0.0080
    MIXING:  cpu time    0.0020: real time    0.0015
    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   465.47922   427.80458   333.88463     0.00000    -0.00000    -0.00000
  E(xc)    -238.97639  -239.06970  -239.80285    -0.00000     0.00000    -0.00000
  Local    -998.46752  -817.57010  -584.87730    -0.00001     0.00003     0.00002
  n-local  -205.65473  -219.43518  -221.12781    -0.06100    -0.00001    -0.00001
  augment     8.10306     8.88879     9.45298    -0.00000     0.00000     0.00000
  Kinetic  1156.58790  1177.82471  1205.12068     0.16267     0.00002     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.14037     0.49558     3.30179     0.00000     0.00000     0.00000
  in kB      57.04925     3.95954    26.38022     0.00000     0.00000     0.00000
  external pressure =       29.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  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   0.998E+01 -.185E+01 0.410E+01   0.506E-03 -.166E-03 0.170E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.998E+01 0.185E+01 0.410E+01   -.506E-03 0.166E-03 0.170E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.998E+01 -.185E+01 -.410E+01   -.506E-03 -.166E-03 -.170E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.998E+01 0.185E+01 -.410E+01   0.506E-03 0.166E-03 -.170E-03
   -.843E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   -.202E-03 -.293E-03 -.486E-03
   0.843E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   0.202E-03 0.293E-03 -.485E-03
   0.843E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   0.202E-03 -.293E-03 0.485E-03
   -.843E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   -.202E-03 0.293E-03 0.486E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.189E+01 -.577E+01 -.377E+01   -.387E-04 -.128E-03 -.832E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.189E+01 0.577E+01 -.377E+01   0.387E-04 0.128E-03 -.832E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.189E+01 -.577E+01 0.377E+01   0.387E-04 -.128E-03 0.832E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.189E+01 0.577E+01 0.377E+01   -.387E-04 0.128E-03 0.832E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.924E+00 0.480E+01 0.318E+01   0.322E-04 0.107E-03 0.803E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.924E+00 -.480E+01 0.318E+01   -.322E-04 -.107E-03 0.803E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.924E+00 0.480E+01 -.318E+01   -.322E-04 0.107E-03 -.803E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.924E+00 -.480E+01 -.318E+01   0.322E-04 -.107E-03 -.803E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.452E+01 -.317E+00 -.432E+01   0.918E-04 -.195E-04 -.906E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.452E+01 0.317E+00 -.432E+01   -.918E-04 0.195E-04 -.906E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.452E+01 -.317E+00 0.432E+01   -.918E-04 -.195E-04 0.906E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.452E+01 0.317E+00 0.432E+01   0.918E-04 0.195E-04 0.906E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.341E-01 -.459E+01 0.404E+01   0.458E-05 -.106E-03 0.819E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.341E-01 0.459E+01 0.404E+01   -.458E-05 0.106E-03 0.819E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.341E-01 -.459E+01 -.404E+01   -.457E-05 -.106E-03 -.819E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.341E-01 0.459E+01 -.404E+01   0.457E-05 0.106E-03 -.818E-04
 -----------------------------------------------------------------------------------------------
   -.483E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   0.000E+00 0.000E+00 0.178E-14   0.795E-07 0.149E-07 -.780E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.676326     -0.979982     -0.552560
      1.53639      2.28621      5.36903        -0.676326      0.979982     -0.552560
      3.97279      0.03434      3.49807        -0.676326     -0.979982      0.552560
      3.33641      4.60676      7.93162         0.676326      0.979982      0.552560
      2.16840      2.20452      1.52603         1.206899      0.227268      0.863547
      0.26800      2.43658      5.95958        -1.206899     -0.227268      0.863547
      2.70440      4.52507      2.90752        -1.206899      0.227268     -0.863547
      4.60480      0.11603      7.34107         1.206899     -0.227268     -0.863547
      2.40716      3.03203      2.05362        -0.270048     -0.293717     -0.298015
      0.02924      1.60907      6.48717         0.270048      0.293717     -0.298015
      2.46564      0.71148      2.37993         0.270048     -0.293717      0.298015
      4.84356      3.92962      6.81348        -0.270048      0.293717      0.298015
      0.73287      1.45081      0.35202        -0.198556     -0.263399     -0.193593
      1.70353      3.19029      4.78557         0.198556      0.263399     -0.193593
      4.13993      3.77136      4.08153         0.198556     -0.263399      0.193593
      3.16927      0.86974      8.51508        -0.198556      0.263399      0.193593
      0.14082      2.42126      1.66879        -1.169761      0.326213      0.884888
      2.29558      2.21984      6.10234         1.169761     -0.326213      0.884888
      4.73198      0.10071      2.76476         1.169761      0.326213     -0.884888
      2.57722      4.54039      7.19831        -1.169761     -0.326213     -0.884888
      0.89513      3.16894      0.24385        -0.221598      0.992858     -0.538056
      1.54127      1.47216      4.67739         0.221598     -0.992858     -0.538056
      3.97767      0.84839      4.18970         0.221598      0.992858      0.538056
      3.33153      3.79271      8.62325        -0.221598     -0.992858      0.538056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.10389089 eV

  energy  without entropy=     -122.10389089  energy(sigma->0) =     -122.10389089
 


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


    POTLOK:  cpu time    0.3999: real time    0.4004


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


 writing wavefunctions
     LOOP+:  cpu time   20.7258: real time   20.7485
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    48498. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       6537. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   wavefun   :       4116. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       22.618
                            User time (sec):       21.284
                          System time (sec):        1.334
                         Elapsed time (sec):       22.669
  
                   Maximum memory used (kb):       67076.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16525
                          Major page faults:            0
                 Voluntary context switches:          430
 
 PROFILE, used timers:     159
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           22.670371                                1   1
    2      brgrid                                0.000110                              1   2
    3      fft3d_mpi                             0.096587                            159   2
    4        fftbas_plan_mpi                       0.087453                          159   3
    5          dfftw_execute                         0.028668                        477   4
    6          map_backward                          0.024115                        144   4
    7            map_gather                            0.003289                       72   5
    8            map_scatter                           0.004305                       72   5
    9          map_forward                           0.030870                        174   4
   10            map_gather                            0.004526                       99   5
   11            map_scatter                           0.005355                       99   5
   12      rspher_all                            0.013674                              2   2
   13      setdij_                               0.010272                             13   2
   14      phaser                                0.013988                              8   2
   15      rpro_isp                              0.040742                              8   2
   16        fftwav_mpi                            0.022208                           24   3
   17          fftwav                                0.022193                         24   4
   18            fft3d                                 0.016185                       24   5
   19        rpromu                                0.018445                            8   3
   20          crrexp_mul_wave                       0.007972                        576   4
   21          gemm                                  0.009943                        192   4
   22      orthch                                0.013151                              1   2
   23        overl                                 0.000205                            8   3
   24        redis_proj                            0.001752                           24   3
   25        redis_pw                              0.004865                           16   3
   26        orth1                                 0.002674                           16   3
   27        lincom                                0.002531                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_dd_paw                            4.538383                             12   2
   30        set_rsgf_all                          0.000008                           12   3
   31      eddav                                13.412149                             15   2
   32        phaser                                0.205069                          120   3
   33        redis_proj                            0.256953                         5172   3
   34        redis_pw                              0.522307                         4119   3
   35        w1_copy                               0.114329                         4239   3
   36        fftwav_mpi                            2.541314                         2466   3
   37          fftwav                                2.539263                       2466   4
   38            fft3d                                 1.625781                     2466   5
   39        eccp                                  0.087126                          360   3
   40        truncate_high_frequency_w1            0.000381                         1773   3
   41        setup_precond                         0.045071                          360   3
   42        hamiltmu                              4.827294                         1413   3
   43          vhamil                                0.833007                       1413   4
   44          raccmu_                               2.844768                       1413   4
   45            overl1                                0.104639                     1413   5
   46            racc0                                 2.732854                     1413   5
   47              crrexp_mul_work_add                   0.824608                  33912   6
   48          kinhamil                              1.129435                       1413   4
   49            fftext_mpi                            1.072040                     1413   5
   50              fft3d_mpi                             1.020988                   1413   6
   51                fft3d                                 1.019517                 1413   7
   52        overl                                 0.039900                         2466   3
   53        orth1                                 0.636192                         4239   3
   54        apply_precond                         0.021922                         1053   3
   55        w1_projall                            1.924652                         1053   3
   56          rpro1                                 1.922733                       1053   4
   57            crrexp_mul_wave                       0.489208                    25272   5
   58        pdssyex_zheevx                        0.186501                          120   3
   59        lincom                                0.060217                          120   3
   60      set_charge                            0.238477                             10   2
   61        soft_charge                           0.169282                           10   3
   62          fftwav_mpi                            0.128469                        160   4
   63            fftwav                                0.128383                      160   5
   64              fft3d                                 0.109234                    160   6
   65          pw_charge                             0.019587                        160   4
   66          fft3d_mpi                             0.009025                         10   4
   67            fftbas_plan_mpi                       0.006072                       10   5
   68              dfftw_execute                         0.001241                     30   6
   69              map_backward                          0.004575                     20   6
   70                map_gather                            0.001016                   20   7
   71                map_scatter                           0.000182                   20   7
   72        depsum                                0.004811                           10   3
   73        fft3d_mpi                             0.006676                           10   3
   74          fftbas_plan_mpi                       0.006408                         10   4
   75            dfftw_execute                         0.001857                       30   5
   76            map_backward                          0.004179                       20   5
   77              map_gather                            0.000854                     10   6
   78              map_scatter                           0.000625                     10   6
   79      brmix                                 0.010288                             10   2
   80        brpre                                 0.000206                           10   3
   81        setg0                                 0.003795                           11   3
   82        broyd                                 0.004015                           10   3
   83          brsav                                 0.000157                         96   4
   84          brget                                 0.000468                        309   4
   85      force_and_stress                      1.205903                              1   2
   86        set_charge                            0.023858                            1   3
   87          soft_charge                           0.016916                          1   4
   88            fftwav_mpi                            0.012777                       16   5
   89              fftwav                                0.012770                     16   6
   90                fft3d                                 0.010963                   16   7
   91            pw_charge                             0.001904                       16   5
   92            fft3d_mpi                             0.000889                        1   5
   93              fftbas_plan_mpi                       0.000607                      1   6
   94                dfftw_execute                         0.000122                    3   7
   95                map_backward                          0.000462                    2   7
   96                  map_gather                            0.000104                  2   8
   97                  map_scatter                           0.000018                  2   8
   98          depsum                                0.000485                          1   4
   99          fft3d_mpi                             0.000663                          1   4
  100            fftbas_plan_mpi                       0.000638                        1   5
  101              dfftw_execute                         0.000185                      3   6
  102              map_backward                          0.000410                      2   6
  103                map_gather                            0.000096                    1   7
  104                map_scatter                           0.000062                    1   7
  105        forloc                                0.004733                            1   3
  106        fornlr                                0.190128                            1   3
  107          rspher_all                            0.031494                          3   4
  108          phaser                                0.041843                         24   4
  109          rpro_isp                              0.115330                         24   4
  110            fftwav_mpi                            0.067075                       72   5
  111              fftwav                                0.067032                     72   6
  112                fft3d                                 0.051522                   72   7
  113            rpromu                                0.048030                       24   5
  114              crrexp_mul_wave                       0.019595                   1728   6
  115              gemm                                  0.026941                    576   6
  116        fordep                                0.004112                            1   3
  117          setdij_                               0.004026                          6   4
  118        setdij_                               0.013069                           20   3
  119        set_dd_paw                            0.374084                            1   3
  120          set_rsgf_all                          0.000000                          1   4
  121        strkin                                0.001533                            1   3
  122        strelo                                0.002717                            1   3
  123        strnlr                                0.555166                            1   3
  124          rspher_all                            0.089308                          9   4
  125          phaser                                0.123737                         72   4
  126          rpro_isp                              0.337466                         72   4
  127            fftwav_mpi                            0.196035                      216   5
  128              fftwav                                0.195887                    216   6
  129                fft3d                                 0.152704                  216   7
  130            rpromu                                0.140861                       72   5
  131              crrexp_mul_wave                       0.057112                   5184   6
  132              gemm                                  0.079519                   1728   6
  133        fft3d_mpi                             0.006135                           11   3
  134          fftbas_plan_mpi                       0.005838                         11   4
  135            dfftw_execute                         0.002066                       33   5
  136            map_forward                           0.001575                       10   5
  137              map_gather                            0.000234                      5   6
  138              map_scatter                           0.000264                      5   6
  139            map_backward                          0.001944                       12   5
  140              map_gather                            0.000268                      6   6
  141              map_scatter                           0.000359                      6   6
  142        forhar                                0.006997                            2   3
  143        strehar                               0.002304                            1   3
  144        chggra                                0.002982                            1   3
  145          fft3d_mpi                             0.001680                          3   4
  146            fftbas_plan_mpi                       0.001596                        3   5
  147              dfftw_execute                         0.000553                      9   6
  148              map_forward                           0.000676                      4   6
  149                map_gather                            0.000103                    2   7
  150                map_scatter                           0.000110                    2   7
  151              map_backward                          0.000293                      2   6
  152                map_gather                            0.000034                    1   7
  153                map_scatter                           0.000058                    1   7
  154        brmix                                 0.001473                            1   3
  155          brpre                                 0.000020                          1   4
  156          setg0                                 0.000378                          1   4
  157          broyd                                 0.000851                          1   4
  158            brsav                                 0.000031                       16   5
  159            brget                                 0.000083                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.912458          13
 total_time                              3.076647           1
 fft3d                                   2.985906        4367
 eddav                                   1.942920          15
 racc0                                   1.908246        1413
 rpro1                                   1.433525        1053
 fftwav                                  0.999139        2954
 vhamil                                  0.833007        1413
 crrexp_mul_work_add                     0.824608       33912
 orth1                                   0.638866        4255
 crrexp_mul_wave                         0.573886       32760
 redis_pw                                0.527172        4135
 phaser                                  0.384637         224
 redis_proj                              0.258705        5196
 pdssyex_zheevx                          0.186501         120
 rspher_all                              0.134476          14
 gemm                                    0.116402        2496
 w1_copy                                 0.114329        4239
 overl1                                  0.104639        1413
 eccp                                    0.087126         360
 set_charge                              0.063502          11
 lincom                                  0.062748         128
 kinhamil                                0.057395        1413
 fftext_mpi                              0.051052        1413
 setup_precond                           0.045071         360
 overl                                   0.040105        2474
 dfftw_execute                           0.034692         585
 setdij_                                 0.027368          39
 map_backward                            0.024708         202
 map_forward                             0.022529         188
 apply_precond                           0.021922        1053
 pw_charge                               0.021491         176
 hamiltmu                                0.020084        1413
 force_and_stress                        0.016612           1
 fft3d_mpi                               0.014513        1608
 soft_charge                             0.013548          11
 map_scatter                             0.011338         218
 map_gather                              0.010524         218
 raccmu_                                 0.007276        1413
 forhar                                  0.006997           2
 rpromu                                  0.006256         104
 depsum                                  0.005296          11
 fftbas_plan_mpi                         0.004822         195
 forloc                                  0.004733           1
 strnlr                                  0.004655           1
 setg0                                   0.004173          12
 broyd                                   0.004128          11
 strelo                                  0.002717           1
 brmix                                   0.002496          11
 fftwav_mpi                              0.002349        2954
 strehar                                 0.002304           1
 w1_projall                              0.001920        1053
 strkin                                  0.001533           1
 fornlr                                  0.001462           1
 chggra                                  0.001302           1
 orthch                                  0.001123           1
 rpro_isp                                0.000882         104
 brget                                   0.000551         368
 truncate_high_frequency_w1              0.000381        1773
 brpre                                   0.000226          11
 brsav                                   0.000187         112
 brgrid                                  0.000110           1
 fordep                                  0.000086           1
 set_rsgf_all                            0.000008          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    22.6703710556030     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             22.670371           1
 eddav                                  13.412149          15
 set_dd_paw                              4.912467          13
 hamiltmu                                4.827294        1413
 fft3d                                   2.985906        4367
 fftwav_mpi                              2.967877        2954
 fftwav                                  2.965528        2954
 raccmu_                                 2.844768        1413
 racc0                                   2.732854        1413
 w1_projall                              1.924652        1053
 rpro1                                   1.922733        1053
 force_and_stress                        1.205903           1
 fft3d_mpi                               1.142643        1608
 kinhamil                                1.129435        1413
 fftext_mpi                              1.072040        1413
 vhamil                                  0.833007        1413
 crrexp_mul_work_add                     0.824608       33912
 orth1                                   0.638866        4255
 crrexp_mul_wave                         0.573886       32760
 strnlr                                  0.555166           1
 redis_pw                                0.527172        4135
 rpro_isp                                0.493537         104
 phaser                                  0.384637         224
 set_charge                              0.262335          11
 redis_proj                              0.258705        5196
 rpromu                                  0.207337         104
 fornlr                                  0.190128           1
 pdssyex_zheevx                          0.186501         120
 soft_charge                             0.186198          11
 rspher_all                              0.134476          14
 gemm                                    0.116402        2496
 w1_copy                                 0.114329        4239
 fftbas_plan_mpi                         0.108612         195
 overl1                                  0.104639        1413
 eccp                                    0.087126         360
 lincom                                  0.062748         128
 setup_precond                           0.045071         360
 overl                                   0.040105        2474
 map_backward                            0.035978         202
 dfftw_execute                           0.034692         585
 map_forward                             0.033121         188
 setdij_                                 0.027368          39
 apply_precond                           0.021922        1053
 pw_charge                               0.021491         176
 orthch                                  0.013151           1
 brmix                                   0.011761          11
 map_scatter                             0.011338         218
 map_gather                              0.010524         218
 forhar                                  0.006997           2
 depsum                                  0.005296          11
 broyd                                   0.004866          11
 forloc                                  0.004733           1
 setg0                                   0.004173          12
 fordep                                  0.004112           1
 chggra                                  0.002982           1
 strelo                                  0.002717           1
 strehar                                 0.002304           1
 strkin                                  0.001533           1
 brget                                   0.000551         368
 truncate_high_frequency_w1              0.000381        1773
 brpre                                   0.000226          11
 brsav                                   0.000187         112
 brgrid                                  0.000110           1
 set_rsgf_all                            0.000008          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.026950  0.016715  0.003930  0.003887 seconds
Profiling took   0.018529 seconds
