 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  04:29:03
 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] = [ 13.34, 27.02] = [ 49.83,204.46] 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    13.340     6.079    0.29E-04    0.81E-05    0.25E-07
   0      9    13.340     8.448    0.94E-04    0.12E-03    0.19E-06
   0      9    13.340    93.385    0.38E-04    0.16E-03    0.74E-06
   1      8    13.340     2.481    0.30E-04    0.73E-04    0.13E-06
   1      8    13.340     1.887    0.17E-03    0.28E-03    0.19E-06
   1      8    13.340     1.495    0.36E-03    0.36E-04    0.11E-05
   2      8    13.340     1.845    0.21E-03    0.11E-03    0.13E-06
   2      8    13.340     2.449    0.39E-03    0.20E-03    0.18E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry 
 Optimized for a Real-space Cutoff    1.04 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    13.340     6.557    0.81E-04    0.55E-03    0.84E-06
   0      8    13.340     2.298    0.11E-03    0.98E-03    0.16E-05
   0      8    13.340     0.476    0.37E-04    0.32E-03    0.75E-06
   1      8    13.340     1.858    0.17E-03    0.47E-03    0.49E-06
   1      8    13.340     1.158    0.40E-03    0.73E-03    0.48E-06
   1      8    13.340     0.751    0.19E-03    0.76E-03    0.12E-05
   2      7    13.340     3.018    0.49E-03    0.26E-03    0.19E-06
   2      7    13.340     2.741    0.40E-03    0.22E-03    0.16E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 13.23, 26.93] = [ 49.00,203.06] Ry 
 Optimized for a Real-space Cutoff    1.17 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    13.228    34.671    0.14E-03    0.63E-04    0.60E-06
   0      9    13.228    17.046    0.13E-03    0.61E-04    0.59E-06
   1      9    13.228     3.871    0.12E-03    0.34E-03    0.10E-05
   1      9    13.228     3.654    0.11E-03    0.30E-03    0.91E-06
   2      8    13.228     2.151    0.26E-03    0.50E-03    0.79E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0305 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1896 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0076 (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 =  57600
   max r-space proj   IRMAX =   1999   max aug-charges    IRDMAX=   1928
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   60
   dimension x,y,z NGXF=    64 NGYF=   60 NGZF=  120
   support grid    NGXF=    64 NGYF=   60 NGZF=  120
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.92, 10.75, 11.25 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.83, 21.49, 22.50 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   57
 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  =  700.0 eV  51.45 Ry    7.17 a.u.  10.51 10.01 19.13*2*pi/ulx,y,z
   ENINI  =  700.0     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  :      700.00
  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:    8435
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    8415
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    8428
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    8434
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    8446
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    8394
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    8452
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    8438

 maximum and minimum number of plane-waves per node :      8452     8394

 maximum number of plane-waves:      8452
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   19
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -19

 WARNING: aliasing errors must be expected set NGX to  42 to avoid them
 WARNING: aliasing errors must be expected set NGY to  42 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  78 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    45763. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       6404. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   wavefun   :       3397. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 39
  (NGX  = 64   NGY  = 60   NGZ  =120)
  gives a total of  17199 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         1896
 Maximum index for augmentation-charges          168 (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    0.0010: real time    0.0016


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


    POTLOK:  cpu time    0.0200: real time    0.0217
    SETDIJ:  cpu time    0.3779: real time    0.3778
     EDDAV:  cpu time    0.5719: real time    0.5711
       DOS:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.9699: real time    0.9712

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.3848643E+03  (-0.3029399E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00257118
  eigenvalues    EBANDS =      -139.71365265
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       384.86426191 eV

  energy without entropy =      384.86683309  energy(sigma->0) =      384.86554750


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




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


     EDDAV:  cpu time    0.8479: real time    0.8556
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8479: real time    0.8558

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4519785E+03  (-0.4300446E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -591.69469540
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.11420966 eV

  energy without entropy =      -67.11420966  energy(sigma->0) =      -67.11420966


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




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


     EDDAV:  cpu time    0.7269: real time    0.7287
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7269: real time    0.7289

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6243523E+02  (-0.6155873E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -654.12992141
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.54943567 eV

  energy without entropy =     -129.54943567  energy(sigma->0) =     -129.54943567


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




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


     EDDAV:  cpu time    0.8729: real time    0.8742
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8729: real time    0.8744

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3314945E+01  (-0.3309135E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -657.44486667
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.86438092 eV

  energy without entropy =     -132.86438092  energy(sigma->0) =     -132.86438092


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




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


     EDDAV:  cpu time    0.7129: real time    0.7151
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0200: real time    0.0195
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7339: real time    0.7355

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3536208E-01  (-0.3534410E-01)
 number of electron      55.9999979 magnetization 
 augmentation part        0.6604336 magnetization 

 Broyden mixing:
  rms(total) = 0.19587E+01    rms(broyden)= 0.19575E+01
  rms(prec ) = 0.26868E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -657.48022874
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.89974300 eV

  energy without entropy =     -132.89974300  energy(sigma->0) =     -132.89974300


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




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


    POTLOK:  cpu time    0.0170: real time    0.0198
    SETDIJ:  cpu time    0.3799: real time    0.3794
     EDDAV:  cpu time    0.8299: real time    0.8297
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0192
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2490

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.9638492E+01  (-0.1572669E+01)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5218882 magnetization 

 Broyden mixing:
  rms(total) = 0.89000E+00    rms(broyden)= 0.88984E+00
  rms(prec ) = 0.11504E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3626
  1.3626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1165.16656424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.39983074
  PAW double counting   =      2206.13544562    -2190.19611080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.08284391
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.26125149 eV

  energy without entropy =     -123.26125149  energy(sigma->0) =     -123.26125149


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




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


    POTLOK:  cpu time    0.0170: real time    0.0199
    SETDIJ:  cpu time    0.3809: real time    0.3793
     EDDAV:  cpu time    0.7439: real time    0.7443
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.1618: real time    1.1636

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1352849E+01  (-0.2330920E+00)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5062638 magnetization 

 Broyden mixing:
  rms(total) = 0.40878E+00    rms(broyden)= 0.40871E+00
  rms(prec ) = 0.50264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7448
  1.2405  2.2491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.47383708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.85318566
  PAW double counting   =      2331.46907585    -2315.63935553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.76646270
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.90840269 eV

  energy without entropy =     -121.90840269  energy(sigma->0) =     -121.90840269


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




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


    POTLOK:  cpu time    0.0190: real time    0.0202
    SETDIJ:  cpu time    0.3799: real time    0.3794
     EDDAV:  cpu time    0.8549: real time    0.8547
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2743

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1672750E+00  (-0.4669861E-01)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5195562 magnetization 

 Broyden mixing:
  rms(total) = 0.69695E-01    rms(broyden)= 0.69675E-01
  rms(prec ) = 0.94142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6182
  2.2603  1.2971  1.2971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1221.49645219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.70320132
  PAW double counting   =      2359.83864949    -2343.89327735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.54224011
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74112774 eV

  energy without entropy =     -121.74112774  energy(sigma->0) =     -121.74112774


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




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


    POTLOK:  cpu time    0.0170: real time    0.0198
    SETDIJ:  cpu time    0.3799: real time    0.3793
     EDDAV:  cpu time    0.7449: real time    0.7440
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.1618: real time    1.1633

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4227833E-02  (-0.4456200E-02)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5172343 magnetization 

 Broyden mixing:
  rms(total) = 0.26619E-01    rms(broyden)= 0.26611E-01
  rms(prec ) = 0.33362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6432
  2.4846  1.1831  1.1831  1.7220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.48990174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.01665054
  PAW double counting   =      2370.49970934    -2354.57648479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.84432002
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74535557 eV

  energy without entropy =     -121.74535557  energy(sigma->0) =     -121.74535557


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




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


    POTLOK:  cpu time    0.0170: real time    0.0202
    SETDIJ:  cpu time    0.3799: real time    0.3793
     EDDAV:  cpu time    0.7339: real time    0.7339
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.1508: real time    1.1536

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4330674E-02  (-0.1055190E-02)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5172515 magnetization 

 Broyden mixing:
  rms(total) = 0.13386E-01    rms(broyden)= 0.13381E-01
  rms(prec ) = 0.17145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6002
  2.4943  1.6065  1.6065  0.9047  1.3887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.28238735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12168702
  PAW double counting   =      2373.74019348    -2357.81196394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.16620655
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74968624 eV

  energy without entropy =     -121.74968624  energy(sigma->0) =     -121.74968624


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




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


    POTLOK:  cpu time    0.0190: real time    0.0198
    SETDIJ:  cpu time    0.3789: real time    0.3792
     EDDAV:  cpu time    0.8389: real time    0.8378
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2570

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4565890E-03  (-0.2071714E-03)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5189326 magnetization 

 Broyden mixing:
  rms(total) = 0.81035E-02    rms(broyden)= 0.80984E-02
  rms(prec ) = 0.10695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5614
  2.6945  2.2634  1.3819  1.0304  0.9991  0.9991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.06594471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10872993
  PAW double counting   =      2374.78681352    -2358.85567987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.37305281
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.75014283 eV

  energy without entropy =     -121.75014283  energy(sigma->0) =     -121.75014283


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




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


    POTLOK:  cpu time    0.0180: real time    0.0209
    SETDIJ:  cpu time    0.3789: real time    0.3791
     EDDAV:  cpu time    0.7269: real time    0.7256
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1438: real time    1.1459

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7336106E-04  (-0.6309617E-04)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5181820 magnetization 

 Broyden mixing:
  rms(total) = 0.18996E-02    rms(broyden)= 0.18978E-02
  rms(prec ) = 0.24280E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5476
  2.7655  2.3790  1.3311  1.3311  0.9052  1.0606  1.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.46093740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12904835
  PAW double counting   =      2376.97173265    -2361.04655979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.99249111
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.75021619 eV

  energy without entropy =     -121.75021619  energy(sigma->0) =     -121.75021619


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




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


    POTLOK:  cpu time    0.0180: real time    0.0192
    SETDIJ:  cpu time    0.3799: real time    0.3792
     EDDAV:  cpu time    0.8289: real time    0.8285
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2472

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3538038E-04  (-0.1624832E-04)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5178682 magnetization 

 Broyden mixing:
  rms(total) = 0.10128E-02    rms(broyden)= 0.10095E-02
  rms(prec ) = 0.12740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  2.8885  2.2567  2.0085  1.4643  1.1034  0.9970  0.9719  0.9719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.46878976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12910443
  PAW double counting   =      2377.29700079    -2361.37198201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.98457612
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.75025157 eV

  energy without entropy =     -121.75025157  energy(sigma->0) =     -121.75025157


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




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


    POTLOK:  cpu time    0.0180: real time    0.0177
    SETDIJ:  cpu time    0.3789: real time    0.3792
     EDDAV:  cpu time    0.7369: real time    0.7354
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0191
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1538: real time    1.1527

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4223246E-05  (-0.7974958E-06)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5179260 magnetization 

 Broyden mixing:
  rms(total) = 0.44043E-03    rms(broyden)= 0.44029E-03
  rms(prec ) = 0.56458E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5782
  2.8888  2.5006  1.9275  1.4311  1.4311  0.9756  0.9756  1.0365  1.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.45948016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12944865
  PAW double counting   =      2377.43479694    -2361.50908877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.99492356
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.75025580 eV

  energy without entropy =     -121.75025580  energy(sigma->0) =     -121.75025580


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




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


    POTLOK:  cpu time    0.0180: real time    0.0177
    SETDIJ:  cpu time    0.3789: real time    0.3791
     EDDAV:  cpu time    0.6859: real time    0.6854
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0838: real time    1.0824

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4364529E-06  (-0.1634480E-06)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5179260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.46702631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12936279
  PAW double counting   =      2377.51656186    -2361.59092184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.98722382
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.75025623 eV

  energy without entropy =     -121.75025623  energy(sigma->0) =     -121.75025623


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




 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)
       1-109.7855       2-109.7855       3-109.7855       4-109.7855       5-108.5486
       6-108.5486       7-108.5486       8-108.5486       9 -38.2484      10 -38.2485
      11 -38.2485      12 -38.2484      13 -36.5871      14 -36.5871      15 -36.5871
      16 -36.5871      17 -36.9654      18 -36.9654      19 -36.9654      20 -36.9654
      21 -36.8224      22 -36.8224      23 -36.8224      24 -36.8224
 
 
 
 E-fermi :  -1.8838     XC(G=0):  -7.5657     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6924      2.00000
      2     -21.6462      2.00000
      3     -21.0772      2.00000
      4     -21.0417      2.00000
      5     -12.9100      2.00000
      6     -12.7691      2.00000
      7     -12.6182      2.00000
      8     -12.3973      2.00000
      9      -8.9107      2.00000
     10      -8.7122      2.00000
     11      -8.3418      2.00000
     12      -8.2976      2.00000
     13      -7.0125      2.00000
     14      -7.0051      2.00000
     15      -6.6338      2.00000
     16      -6.6150      2.00000
     17      -6.5348      2.00000
     18      -6.5142      2.00000
     19      -6.0507      2.00000
     20      -5.8707      2.00000
     21      -4.4111      2.00000
     22      -4.3947      2.00000
     23      -3.3752      2.00000
     24      -3.0056      2.00000
     25      -2.9869      2.00000
     26      -2.3885      2.00000
     27      -2.2051      2.00000
     28      -2.1553      2.00000
     29       3.8004      0.00000
     30       4.0043      0.00000
     31       5.1579      0.00000
     32       5.2445      0.00000
     33       6.1676      0.00000
     34       7.3821      0.00000
     35       7.6451      0.00000
     36       7.7384      0.00000
     37       7.7419      0.00000
     38       7.9303      0.00000
     39       8.1801      0.00000
     40       8.7469      0.00000
     41       8.8992      0.00000
     42       9.0482      0.00000
     43       9.2667      0.00000
     44       9.3103      0.00000
     45       9.5362      0.00000
     46      10.2481      0.00000
     47      10.5070      0.00000
     48      10.7256      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6679      2.00000
      2     -21.6445      2.00000
      3     -21.0675      2.00000
      4     -21.0498      2.00000
      5     -12.8830      2.00000
      6     -12.8152      2.00000
      7     -12.7286      2.00000
      8     -12.6292      2.00000
      9      -8.8308      2.00000
     10      -8.7372      2.00000
     11      -8.1601      2.00000
     12      -8.0183      2.00000
     13      -7.1158      2.00000
     14      -7.0112      2.00000
     15      -6.8100      2.00000
     16      -6.4925      2.00000
     17      -6.4296      2.00000
     18      -6.3107      2.00000
     19      -6.1685      2.00000
     20      -6.0975      2.00000
     21      -4.4090      2.00000
     22      -4.3950      2.00000
     23      -3.1462      2.00000
     24      -2.9793      2.00000
     25      -2.6784      2.00000
     26      -2.2959      2.00000
     27      -2.2378      2.00000
     28      -2.1017      2.00000
     29       3.5393      0.00000
     30       4.0233      0.00000
     31       4.8282      0.00000
     32       5.4761      0.00000
     33       5.9448      0.00000
     34       6.0883      0.00000
     35       6.5762      0.00000
     36       7.5560      0.00000
     37       7.8321      0.00000
     38       7.9806      0.00000
     39       8.4232      0.00000
     40       8.7932      0.00000
     41       8.8927      0.00000
     42       9.2195      0.00000
     43       9.4937      0.00000
     44       9.6818      0.00000
     45       9.7939      0.00000
     46       9.9282      0.00000
     47      10.3720      0.00000
     48      10.4608      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5355      2.00000
      2     -21.5058      2.00000
      3     -21.2211      2.00000
      4     -21.2103      2.00000
      5     -12.7696      2.00000
      6     -12.7353      2.00000
      7     -12.6728      2.00000
      8     -12.5096      2.00000
      9      -8.8662      2.00000
     10      -8.5637      2.00000
     11      -8.5566      2.00000
     12      -8.4061      2.00000
     13      -7.0177      2.00000
     14      -6.9865      2.00000
     15      -6.6491      2.00000
     16      -6.5800      2.00000
     17      -6.5702      2.00000
     18      -6.4583      2.00000
     19      -5.9872      2.00000
     20      -5.8815      2.00000
     21      -4.4808      2.00000
     22      -4.1227      2.00000
     23      -3.9107      2.00000
     24      -3.3772      2.00000
     25      -2.6231      2.00000
     26      -2.5734      2.00000
     27      -2.2714      2.00000
     28      -2.0537      2.00000
     29       4.5390      0.00000
     30       5.0581      0.00000
     31       5.5125      0.00000
     32       6.0701      0.00000
     33       6.5957      0.00000
     34       6.8035      0.00000
     35       6.9212      0.00000
     36       7.4147      0.00000
     37       7.7695      0.00000
     38       7.9827      0.00000
     39       8.5396      0.00000
     40       8.7901      0.00000
     41       8.8044      0.00000
     42       8.8391      0.00000
     43       8.9512      0.00000
     44       9.5552      0.00000
     45       9.7551      0.00000
     46      10.2988      0.00000
     47      10.6403      0.00000
     48      10.6548      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5177      2.00000
      2     -21.5028      2.00000
      3     -21.2139      2.00000
      4     -21.2085      2.00000
      5     -12.8109      2.00000
      6     -12.7967      2.00000
      7     -12.7709      2.00000
      8     -12.6692      2.00000
      9      -8.7096      2.00000
     10      -8.6010      2.00000
     11      -8.3104      2.00000
     12      -8.2227      2.00000
     13      -7.0669      2.00000
     14      -7.0074      2.00000
     15      -6.8720      2.00000
     16      -6.6178      2.00000
     17      -6.4366      2.00000
     18      -6.3548      2.00000
     19      -6.1018      2.00000
     20      -6.0834      2.00000
     21      -4.3066      2.00000
     22      -4.1491      2.00000
     23      -3.6180      2.00000
     24      -3.4458      2.00000
     25      -2.4759      2.00000
     26      -2.3425      2.00000
     27      -2.2064      2.00000
     28      -2.0369      2.00000
     29       4.4738      0.00000
     30       4.8586      0.00000
     31       5.5295      0.00000
     32       5.7321      0.00000
     33       5.9466      0.00000
     34       6.2973      0.00000
     35       6.6116      0.00000
     36       6.9547      0.00000
     37       7.7976      0.00000
     38       7.9648      0.00000
     39       8.0988      0.00000
     40       8.6697      0.00000
     41       8.8937      0.00000
     42       9.1968      0.00000
     43       9.3975      0.00000
     44       9.5272      0.00000
     45       9.8473      0.00000
     46      10.0905      0.00000
     47      10.4218      0.00000
     48      10.6553      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6700      2.00000
      2     -21.6700      2.00000
      3     -21.0587      2.00000
      4     -21.0587      2.00000
      5     -12.8644      2.00000
      6     -12.8644      2.00000
      7     -12.4829      2.00000
      8     -12.4829      2.00000
      9      -8.8208      2.00000
     10      -8.8208      2.00000
     11      -8.3097      2.00000
     12      -8.3097      2.00000
     13      -7.0182      2.00000
     14      -7.0182      2.00000
     15      -6.6090      2.00000
     16      -6.6090      2.00000
     17      -6.5168      2.00000
     18      -6.5168      2.00000
     19      -5.9850      2.00000
     20      -5.9850      2.00000
     21      -4.4058      2.00000
     22      -4.4058      2.00000
     23      -3.2388      2.00000
     24      -3.2388      2.00000
     25      -2.6368      2.00000
     26      -2.6368      2.00000
     27      -2.1781      2.00000
     28      -2.1781      2.00000
     29       3.9385      0.00000
     30       3.9385      0.00000
     31       5.2322      0.00000
     32       5.2322      0.00000
     33       6.6466      0.00000
     34       6.6466      0.00000
     35       7.4619      0.00000
     36       7.4619      0.00000
     37       8.0587      0.00000
     38       8.0587      0.00000
     39       8.5111      0.00000
     40       8.5111      0.00000
     41       8.9104      0.00000
     42       8.9104      0.00000
     43       9.1092      0.00000
     44       9.1092      0.00000
     45       9.7085      0.00000
     46       9.7085      0.00000
     47      10.7313      0.00000
     48      10.7320      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6563      2.00000
      2     -21.6563      2.00000
      3     -21.0584      2.00000
      4     -21.0584      2.00000
      5     -12.8588      2.00000
      6     -12.8588      2.00000
      7     -12.6690      2.00000
      8     -12.6690      2.00000
      9      -8.7878      2.00000
     10      -8.7878      2.00000
     11      -8.0830      2.00000
     12      -8.0830      2.00000
     13      -7.0817      2.00000
     14      -7.0817      2.00000
     15      -6.6437      2.00000
     16      -6.6437      2.00000
     17      -6.3697      2.00000
     18      -6.3697      2.00000
     19      -6.1275      2.00000
     20      -6.1275      2.00000
     21      -4.3984      2.00000
     22      -4.3984      2.00000
     23      -3.0683      2.00000
     24      -3.0683      2.00000
     25      -2.4940      2.00000
     26      -2.4940      2.00000
     27      -2.1591      2.00000
     28      -2.1591      2.00000
     29       3.9562      0.00000
     30       3.9562      0.00000
     31       4.7908      0.00000
     32       4.7908      0.00000
     33       6.1440      0.00000
     34       6.1440      0.00000
     35       7.1904      0.00000
     36       7.1904      0.00000
     37       7.7986      0.00000
     38       7.7986      0.00000
     39       8.5613      0.00000
     40       8.5613      0.00000
     41       9.1808      0.00000
     42       9.1808      0.00000
     43       9.3034      0.00000
     44       9.3034      0.00000
     45       9.6952      0.00000
     46       9.6952      0.00000
     47      10.5038      0.00000
     48      10.5039      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.5211      2.00000
      2     -21.5211      2.00000
      3     -21.2154      2.00000
      4     -21.2154      2.00000
      5     -12.7673      2.00000
      6     -12.7673      2.00000
      7     -12.5771      2.00000
      8     -12.5771      2.00000
      9      -8.7509      2.00000
     10      -8.7509      2.00000
     11      -8.4502      2.00000
     12      -8.4502      2.00000
     13      -6.9900      2.00000
     14      -6.9900      2.00000
     15      -6.6288      2.00000
     16      -6.6288      2.00000
     17      -6.5075      2.00000
     18      -6.5075      2.00000
     19      -5.9394      2.00000
     20      -5.9394      2.00000
     21      -4.3614      2.00000
     22      -4.3614      2.00000
     23      -3.6005      2.00000
     24      -3.6005      2.00000
     25      -2.6039      2.00000
     26      -2.6039      2.00000
     27      -2.1412      2.00000
     28      -2.1412      2.00000
     29       4.7992      0.00000
     30       4.7992      0.00000
     31       5.9585      0.00000
     32       5.9585      0.00000
     33       6.4714      0.00000
     34       6.4714      0.00000
     35       7.1447      0.00000
     36       7.1447      0.00000
     37       7.7836      0.00000
     38       7.7836      0.00000
     39       8.5508      0.00000
     40       8.5508      0.00000
     41       8.8033      0.00000
     42       8.8033      0.00000
     43       9.5577      0.00000
     44       9.5577      0.00000
     45      10.0293      0.00000
     46      10.0293      0.00000
     47      10.5756      0.00000
     48      10.5763      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.5102      2.00000
      2     -21.5102      2.00000
      3     -21.2111      2.00000
      4     -21.2111      2.00000
      5     -12.8089      2.00000
      6     -12.8089      2.00000
      7     -12.7157      2.00000
      8     -12.7157      2.00000
      9      -8.6368      2.00000
     10      -8.6368      2.00000
     11      -8.2902      2.00000
     12      -8.2902      2.00000
     13      -7.0059      2.00000
     14      -7.0059      2.00000
     15      -6.8005      2.00000
     16      -6.8005      2.00000
     17      -6.3539      2.00000
     18      -6.3539      2.00000
     19      -6.1108      2.00000
     20      -6.1108      2.00000
     21      -4.2312      2.00000
     22      -4.2312      2.00000
     23      -3.5272      2.00000
     24      -3.5272      2.00000
     25      -2.3896      2.00000
     26      -2.3896      2.00000
     27      -2.1380      2.00000
     28      -2.1380      2.00000
     29       4.7347      0.00000
     30       4.7347      0.00000
     31       5.6146      0.00000
     32       5.6146      0.00000
     33       6.1532      0.00000
     34       6.1532      0.00000
     35       6.6855      0.00000
     36       6.6855      0.00000
     37       7.6080      0.00000
     38       7.6080      0.00000
     39       8.3860      0.00000
     40       8.3860      0.00000
     41       9.1041      0.00000
     42       9.1041      0.00000
     43       9.6223      0.00000
     44       9.6223      0.00000
     45      10.0989      0.00000
     46      10.0989      0.00000
     47      10.2877      0.00000
     48      10.2877      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
 10.543  -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  -0.110  -0.001
  0.005   0.001   0.001   0.000  -3.616  -0.003  -0.001  -0.109
  0.011   0.001   0.001   0.001  -0.003  -3.621  -0.000   0.001
  0.000   0.000   0.000  -0.110  -0.001  -0.000  26.586  -0.000
  0.001  -0.001  -0.000  -0.001  -0.109   0.001  -0.000  26.585
  0.001  -0.003  -0.001  -0.000   0.001  -0.106   0.001  -0.004
 -0.000  -0.000  -0.000   0.108   0.000   0.000 -17.926  -0.000
 -0.000   0.001   0.000   0.000   0.107  -0.001  -0.000 -17.924
 -0.000   0.002   0.000   0.000  -0.001   0.105  -0.001   0.003
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.012  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.003   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  -0.001   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   0.000   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  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.439   0.006   0.319   0.020  -0.048  -0.116   0.000  -0.001  -0.003  -0.000   0.000   0.001   0.001  -0.002   0.002  -0.004
  0.006   0.001   0.002  -0.003   0.002   0.009  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.319   0.002   0.072   0.007   0.003  -0.009   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.020  -0.003   0.007   1.214   0.009   0.021   0.042  -0.001   0.000   0.010  -0.001  -0.000  -0.005  -0.038   0.006  -0.007
 -0.048   0.002   0.003   0.009   1.153  -0.137  -0.001   0.043  -0.002  -0.001   0.012   0.002  -0.006   0.005   0.001  -0.012
 -0.116   0.009  -0.009   0.021  -0.137   0.946   0.000  -0.002   0.041  -0.000   0.002   0.015  -0.003  -0.007  -0.011   0.037
  0.000  -0.000   0.000   0.042  -0.001   0.000   0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.001   0.043  -0.002  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.001   0.000   0.000  -0.002   0.041  -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   0.010  -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   0.000  -0.001   0.012   0.002  -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   0.002   0.015  -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  -0.006  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.001  -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   0.001  -0.000  -0.007  -0.012   0.037  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.001   0.001   0.002   0.037   0.012   0.000   0.001   0.001  -0.000   0.000   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
 -0.001   0.000  -0.000  -0.005   0.001   0.009  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.000   0.006   0.010  -0.032   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.001  -0.001  -0.002  -0.032  -0.011  -0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0190: real time    0.0191
    FORLOC:  cpu time    0.0030: real time    0.0037
    FORNL :  cpu time    0.1840: real time    0.1839
    STRESS:  cpu time    0.5389: real time    0.5395
    FORCOR:  cpu time    0.0180: real time    0.0178
    FORHAR:  cpu time    0.0060: real time    0.0061
    MIXING:  cpu time    0.0010: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  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   465.20177   427.55855   333.68582     0.00000    -0.00000    -0.00000
  E(xc)    -238.99279  -239.09760  -239.82370    -0.00000     0.00000    -0.00000
  Local    -998.84566  -818.11874  -585.48427    -0.00001     0.00003     0.00002
  n-local  -213.49615  -228.00403  -229.74204    -0.04522    -0.00000    -0.00001
  augment     7.47379     8.22249     8.77903    -0.00000     0.00000     0.00000
  Kinetic  1159.95696  1181.35940  1208.68844     0.16405     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.36674    -6.02746    -3.24527     0.00000     0.00000     0.00000
  in kB      10.91981   -48.15748   -25.92866     0.00000     0.00000     0.00000
  external pressure =      -21.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  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   0.994E+01 -.185E+01 0.409E+01   0.957E-03 -.200E-03 0.413E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.994E+01 0.185E+01 0.409E+01   -.957E-03 0.200E-03 0.413E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.994E+01 -.185E+01 -.409E+01   -.957E-03 -.200E-03 -.413E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.994E+01 0.185E+01 -.409E+01   0.957E-03 0.200E-03 -.413E-03
   -.843E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.566E+01   0.118E-03 -.469E-03 -.324E-03
   0.843E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.566E+01   -.118E-03 0.469E-03 -.323E-03
   0.843E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.566E+01   -.118E-03 -.469E-03 0.323E-03
   -.843E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.566E+01   0.118E-03 0.469E-03 0.324E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.190E+01 -.582E+01 -.380E+01   -.610E-04 -.242E-03 -.153E-03
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.190E+01 0.582E+01 -.380E+01   0.611E-04 0.242E-03 -.153E-03
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.190E+01 -.582E+01 0.380E+01   0.611E-04 -.242E-03 0.153E-03
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.190E+01 0.582E+01 0.380E+01   -.611E-04 0.242E-03 0.153E-03
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.480E+01 0.318E+01   0.558E-04 0.306E-04 0.569E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.480E+01 0.318E+01   -.559E-04 -.306E-04 0.569E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.480E+01 -.318E+01   -.558E-04 0.306E-04 -.569E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.480E+01 -.318E+01   0.558E-04 -.306E-04 -.569E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.432E+01   0.533E-04 -.105E-04 -.304E-05
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.432E+01   -.533E-04 0.105E-04 -.298E-05
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.432E+01   -.533E-04 -.105E-04 0.298E-05
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.432E+01   0.533E-04 0.105E-04 0.304E-05
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.368E-01 -.460E+01 0.404E+01   0.320E-04 -.319E-04 0.438E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.368E-01 0.460E+01 0.404E+01   -.320E-04 0.319E-04 0.438E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.368E-01 -.460E+01 -.404E+01   -.320E-04 -.319E-04 -.438E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.368E-01 0.460E+01 -.404E+01   0.320E-04 0.319E-04 -.438E-04
 -----------------------------------------------------------------------------------------------
   -.485E-03 -.420E-03 0.595E-03   0.284E-13 -.284E-13 0.355E-13   0.355E-14 -.133E-13 -.178E-14   0.852E-07 0.138E-07 -.817E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.588517     -0.963783     -0.582780
      1.53639      2.28621      5.36903        -0.588517      0.963783     -0.582780
      3.97279      0.03434      3.49807        -0.588517     -0.963783      0.582780
      3.33641      4.60676      7.93162         0.588517      0.963783      0.582780
      2.16840      2.20452      1.52603         1.290230      0.231826      0.899594
      0.26800      2.43658      5.95958        -1.290230     -0.231826      0.899594
      2.70440      4.52507      2.90752        -1.290230      0.231826     -0.899594
      4.60480      0.11603      7.34107         1.290230     -0.231826     -0.899594
      2.40716      3.03203      2.05362        -0.281340     -0.322026     -0.317315
      0.02924      1.60907      6.48717         0.281340      0.322026     -0.317315
      2.46564      0.71148      2.37993         0.281340     -0.322026      0.317315
      4.84356      3.92962      6.81348        -0.281340      0.322026      0.317315
      0.73287      1.45081      0.35202        -0.197114     -0.269098     -0.196407
      1.70353      3.19029      4.78557         0.197114      0.269098     -0.196407
      4.13993      3.77136      4.08153         0.197114     -0.269098      0.196407
      3.16927      0.86974      8.51508        -0.197114      0.269098      0.196407
      0.14082      2.42126      1.66879        -1.162994      0.325506      0.881941
      2.29558      2.21984      6.10234         1.162994     -0.325506      0.881941
      4.73198      0.10071      2.76476         1.162994      0.325506     -0.881941
      2.57722      4.54039      7.19831        -1.162994     -0.325506     -0.881941
      0.89513      3.16894      0.24385        -0.218855      0.990915     -0.535161
      1.54127      1.47216      4.67739         0.218855     -0.990915     -0.535161
      3.97767      0.84839      4.18970         0.218855      0.990915      0.535161
      3.33153      3.79271      8.62325        -0.218855     -0.990915      0.535161
 -----------------------------------------------------------------------------------
    total drift:                               -0.000485     -0.000420      0.000595


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -121.75025623 eV

  energy  without entropy=     -121.75025623  energy(sigma->0) =     -121.75025623
 


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


    POTLOK:  cpu time    0.3939: real time    0.3940


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


 writing wavefunctions
     LOOP+:  cpu time   18.3652: real time   18.3930
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    45763. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       6404. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   wavefun   :       3397. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       19.956
                            User time (sec):       18.894
                          System time (sec):        1.062
                         Elapsed time (sec):       20.008
  
                   Maximum memory used (kb):       59136.
                   Average memory used (kb):           0.
  
                          Minor page faults:        14540
                          Major page faults:            0
                 Voluntary context switches:          390
 
 PROFILE, used timers:     159
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           20.009336                                1   1
    2      brgrid                                0.000094                              1   2
    3      fft3d_mpi                             0.080813                            159   2
    4        fftbas_plan_mpi                       0.073968                          159   3
    5          dfftw_execute                         0.022671                        477   4
    6          map_backward                          0.020471                        144   4
    7            map_gather                            0.002839                       72   5
    8            map_scatter                           0.003386                       72   5
    9          map_forward                           0.027109                        174   4
   10            map_gather                            0.003141                       99   5
   11            map_scatter                           0.004549                       99   5
   12      rspher_all                            0.013955                              2   2
   13      setdij_                               0.008671                             13   2
   14      phaser                                0.015051                              8   2
   15      rpro_isp                              0.036682                              8   2
   16        fftwav_mpi                            0.018173                           24   3
   17          fftwav                                0.018163                         24   4
   18            fft3d                                 0.013457                       24   5
   19        rpromu                                0.018418                            8   3
   20          crrexp_mul_wave                       0.007928                        576   4
   21          gemm                                  0.009933                        192   4
   22      orthch                                0.011492                              1   2
   23        overl                                 0.000196                            8   3
   24        redis_proj                            0.001597                           24   3
   25        redis_pw                              0.004182                           16   3
   26        orth1                                 0.002308                           16   3
   27        lincom                                0.002144                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_dd_paw                            4.536297                             12   2
   30        set_rsgf_all                          0.000008                           12   3
   31      eddav                                11.450861                             15   2
   32        phaser                                0.220966                          120   3
   33        redis_proj                            0.163012                         5044   3
   34        redis_pw                              0.408453                         4023   3
   35        w1_copy                               0.073944                         4143   3
   36        fftwav_mpi                            2.026612                         2402   3
   37          fftwav                                2.024514                       2402   4
   38            fft3d                                 1.401385                     2402   5
   39        eccp                                  0.071562                          360   3
   40        truncate_high_frequency_w1            0.000318                         1741   3
   41        setup_precond                         0.036640                          360   3
   42        hamiltmu                              4.121555                         1381   3
   43          vhamil                                0.574917                       1381   4
   44          raccmu_                               2.626586                       1381   4
   45            overl1                                0.085182                     1381   5
   46            racc0                                 2.535412                     1381   5
   47              crrexp_mul_work_add                   0.781901                  33144   6
   48          kinhamil                              0.903852                       1381   4
   49            fftext_mpi                            0.858929                     1381   5
   50              fft3d_mpi                             0.813971                   1381   6
   51                fft3d                                 0.812608                 1381   7
   52        overl                                 0.032303                         2402   3
   53        orth1                                 0.507336                         4143   3
   54        apply_precond                         0.016931                         1021   3
   55        w1_projall                            1.822236                         1021   3
   56          rpro1                                 1.820465                       1021   4
   57            crrexp_mul_wave                       0.504303                    24504   5
   58        pdssyex_zheevx                        0.186241                          120   3
   59        lincom                                0.048929                          120   3
   60      set_charge                            0.190151                             10   2
   61        soft_charge                           0.136252                           10   3
   62          fftwav_mpi                            0.096058                        160   4
   63            fftwav                                0.095973                      160   5
   64              fft3d                                 0.082009                    160   6
   65          pw_charge                             0.013911                        160   4
   66          fft3d_mpi                             0.008665                         10   4
   67            fftbas_plan_mpi                       0.005828                       10   5
   68              dfftw_execute                         0.001395                     30   6
   69              map_backward                          0.004176                     20   6
   70                map_gather                            0.000816                   20   7
   71                map_scatter                           0.000131                   20   7
   72        depsum                                0.004410                           10   3
   73        fft3d_mpi                             0.005085                           10   3
   74          fftbas_plan_mpi                       0.004903                         10   4
   75            dfftw_execute                         0.001400                       30   5
   76            map_backward                          0.003217                       20   5
   77              map_gather                            0.000548                     10   6
   78              map_scatter                           0.000479                     10   6
   79      brmix                                 0.008204                             10   2
   80        brpre                                 0.000184                           10   3
   81        setg0                                 0.002920                           11   3
   82        broyd                                 0.003297                           10   3
   83          brsav                                 0.000168                         96   4
   84          brget                                 0.000480                        309   4
   85      force_and_stress                      1.148226                              1   2
   86        set_charge                            0.018950                            1   3
   87          soft_charge                           0.013497                          1   4
   88            fftwav_mpi                            0.009571                       16   5
   89              fftwav                                0.009559                     16   6
   90                fft3d                                 0.008208                   16   7
   91            pw_charge                             0.001385                       16   5
   92            fft3d_mpi                             0.000869                        1   5
   93              fftbas_plan_mpi                       0.000584                      1   6
   94                dfftw_execute                         0.000135                    3   7
   95                map_backward                          0.000423                    2   7
   96                  map_gather                            0.000084                  2   8
   97                  map_scatter                           0.000015                  2   8
   98          depsum                                0.000463                          1   4
   99          fft3d_mpi                             0.000512                          1   4
  100            fftbas_plan_mpi                       0.000495                        1   5
  101              dfftw_execute                         0.000139                      3   6
  102              map_backward                          0.000324                      2   6
  103                map_gather                            0.000057                    1   7
  104                map_scatter                           0.000048                    1   7
  105        forloc                                0.003742                            1   3
  106        fornlr                                0.180573                            1   3
  107          rspher_all                            0.032560                          3   4
  108          phaser                                0.044840                         24   4
  109          rpro_isp                              0.101429                         24   4
  110            fftwav_mpi                            0.052516                       72   5
  111              fftwav                                0.052454                     72   6
  112                fft3d                                 0.041221                   72   7
  113            rpromu                                0.048728                       24   5
  114              crrexp_mul_wave                       0.019966                   1728   6
  115              gemm                                  0.027325                    576   6
  116        fordep                                0.003318                            1   3
  117          setdij_                               0.003252                          6   4
  118        setdij_                               0.010391                           20   3
  119        set_dd_paw                            0.373842                            1   3
  120          set_rsgf_all                          0.000001                          1   4
  121        strkin                                0.001362                            1   3
  122        strelo                                0.002131                            1   3
  123        strnlr                                0.525867                            1   3
  124          rspher_all                            0.091240                          9   4
  125          phaser                                0.133536                         72   4
  126          rpro_isp                              0.295988                         72   4
  127            fftwav_mpi                            0.157481                      216   5
  128              fftwav                                0.157349                    216   6
  129                fft3d                                 0.123685                  216   7
  130            rpromu                                0.137926                       72   5
  131              crrexp_mul_wave                       0.054496                   5184   6
  132              gemm                                  0.079213                   1728   6
  133        fft3d_mpi                             0.005111                           11   3
  134          fftbas_plan_mpi                       0.004912                         11   4
  135            dfftw_execute                         0.001577                       33   5
  136            map_forward                           0.001420                       10   5
  137              map_gather                            0.000188                      5   6
  138              map_scatter                           0.000242                      5   6
  139            map_backward                          0.001665                       12   5
  140              map_gather                            0.000235                      6   6
  141              map_scatter                           0.000282                      6   6
  142        forhar                                0.005526                            2   3
  143        strehar                               0.001777                            1   3
  144        chggra                                0.002188                            1   3
  145          fft3d_mpi                             0.001343                          3   4
  146            fftbas_plan_mpi                       0.001293                        3   5
  147              dfftw_execute                         0.000423                      9   6
  148              map_forward                           0.000529                      4   6
  149                map_gather                            0.000073                    2   7
  150                map_scatter                           0.000097                    2   7
  151              map_backward                          0.000262                      2   6
  152                map_gather                            0.000037                    1   7
  153                map_scatter                           0.000047                    1   7
  154        brmix                                 0.001122                            1   3
  155          brpre                                 0.000017                          1   4
  156          setg0                                 0.000290                          1   4
  157          broyd                                 0.000646                          1   4
  158            brsav                                 0.000029                       16   5
  159            brget                                 0.000091                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.910130          13
 total_time                              2.508840           1
 fft3d                                   2.482574        4271
 racc0                                   1.753510        1381
 eddav                                   1.713822          15
 rpro1                                   1.316161        1021
 crrexp_mul_work_add                     0.781901       33144
 fftwav                                  0.688046        2890
 crrexp_mul_wave                         0.586693       31992
 vhamil                                  0.574917        1381
 orth1                                   0.509644        4159
 phaser                                  0.414393         224
 redis_pw                                0.412635        4039
 pdssyex_zheevx                          0.186241         120
 redis_proj                              0.164609        5068
 rspher_all                              0.137756          14
 gemm                                    0.116471        2496
 overl1                                  0.085182        1381
 w1_copy                                 0.073944        4143
 eccp                                    0.071562         360
 lincom                                  0.051073         128
 set_charge                              0.048882          11
 fftext_mpi                              0.044958        1381
 kinhamil                                0.044922        1381
 setup_precond                           0.036640         360
 overl                                   0.032499        2410
 dfftw_execute                           0.027741         585
 setdij_                                 0.022314          39
 map_backward                            0.021535         202
 map_forward                             0.020768         188
 soft_charge                             0.019290          11
 apply_precond                           0.016931        1021
 hamiltmu                                0.016200        1381
 pw_charge                               0.015297         176
 force_and_stress                        0.012326           1
 fft3d_mpi                               0.011778        1576
 map_scatter                             0.009275         218
 map_gather                              0.008017         218
 rpromu                                  0.006211         104
 raccmu_                                 0.005992        1381
 forhar                                  0.005526           2
 strnlr                                  0.005103           1
 depsum                                  0.004873          11
 fftbas_plan_mpi                         0.004647         195
 forloc                                  0.003742           1
 setg0                                   0.003210          12
 broyd                                   0.003175          11
 fftwav_mpi                              0.002398        2890
 strelo                                  0.002131           1
 brmix                                   0.001972          11
 strehar                                 0.001777           1
 w1_projall                              0.001771        1021
 fornlr                                  0.001744           1
 strkin                                  0.001362           1
 orthch                                  0.001065           1
 rpro_isp                                0.000857         104
 chggra                                  0.000845           1
 brget                                   0.000571         368
 truncate_high_frequency_w1              0.000318        1741
 brpre                                   0.000201          11
 brsav                                   0.000196         112
 brgrid                                  0.000094           1
 fordep                                  0.000067           1
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    20.0093359947205     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             20.009336           1
 eddav                                  11.450861          15
 set_dd_paw                              4.910139          13
 hamiltmu                                4.121555        1381
 raccmu_                                 2.626586        1381
 racc0                                   2.535412        1381
 fft3d                                   2.482574        4271
 fftwav_mpi                              2.360410        2890
 fftwav                                  2.358012        2890
 w1_projall                              1.822236        1021
 rpro1                                   1.820465        1021
 force_and_stress                        1.148226           1
 fft3d_mpi                               0.916369        1576
 kinhamil                                0.903852        1381
 fftext_mpi                              0.858929        1381
 crrexp_mul_work_add                     0.781901       33144
 crrexp_mul_wave                         0.586693       31992
 vhamil                                  0.574917        1381
 strnlr                                  0.525867           1
 orth1                                   0.509644        4159
 rpro_isp                                0.434098         104
 phaser                                  0.414393         224
 redis_pw                                0.412635        4039
 set_charge                              0.209101          11
 rpromu                                  0.205072         104
 pdssyex_zheevx                          0.186241         120
 fornlr                                  0.180573           1
 redis_proj                              0.164609        5068
 soft_charge                             0.149749          11
 rspher_all                              0.137756          14
 gemm                                    0.116471        2496
 fftbas_plan_mpi                         0.091983         195
 overl1                                  0.085182        1381
 w1_copy                                 0.073944        4143
 eccp                                    0.071562         360
 lincom                                  0.051073         128
 setup_precond                           0.036640         360
 overl                                   0.032499        2410
 map_backward                            0.030538         202
 map_forward                             0.029058         188
 dfftw_execute                           0.027741         585
 setdij_                                 0.022314          39
 apply_precond                           0.016931        1021
 pw_charge                               0.015297         176
 orthch                                  0.011492           1
 brmix                                   0.009326          11
 map_scatter                             0.009275         218
 map_gather                              0.008017         218
 forhar                                  0.005526           2
 depsum                                  0.004873          11
 broyd                                   0.003943          11
 forloc                                  0.003742           1
 fordep                                  0.003318           1
 setg0                                   0.003210          12
 chggra                                  0.002188           1
 strelo                                  0.002131           1
 strehar                                 0.001777           1
 strkin                                  0.001362           1
 brget                                   0.000571         368
 truncate_high_frequency_w1              0.000318        1741
 brpre                                   0.000201          11
 brsav                                   0.000196         112
 brgrid                                  0.000094           1
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.026977  0.016154  0.003878  0.003842 seconds
Profiling took   0.017916 seconds
