 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  05:45:28
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 15.05, 30.44] = [ 63.43,259.50] Ry 
 Optimized for a Real-space Cutoff    1.07 Angstroem

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

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

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

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 15.12, 30.71] = [ 64.00,264.06] Ry 
 Optimized for a Real-space Cutoff    0.87 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    15.118    34.671    0.40E-03    0.79E-03    0.16E-06
   0      8    15.118    17.046    0.39E-03    0.76E-03    0.15E-06
   1      7    15.118     4.271    0.42E-03    0.14E-04    0.30E-06
   1      7    15.118     3.806    0.33E-03    0.11E-04    0.28E-06
   2      7    15.118     2.486    0.43E-03    0.11E-02    0.21E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0205 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0015 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

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


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




 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 =  90720
   max r-space proj   IRMAX =   2351   max aug-charges    IRDMAX=   2922
   dimension x,y,z NGX =    36 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    72 NGYF=   72 NGZF=  140
   support grid    NGXF=    72 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    36 NGY =   34 NGZ =   65
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      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  =  900.0 eV  66.15 Ry    8.13 a.u.  11.92 11.35 21.69*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -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  :      900.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


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


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   12323
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   12324
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   12251
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   12289
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   12300
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   12284
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   12262
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   12310

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

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

 WARNING: aliasing errors must be expected set NGX to  48 to avoid them
 WARNING: aliasing errors must be expected set NGY to  46 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  88 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    50601. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       6198. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   wavefun   :       4884. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 43
  (NGX  = 72   NGY  = 72   NGZ  =140)
  gives a total of  22747 points

 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         2236
 Maximum index for augmentation-charges          368 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0330: real time    0.0349
    SETDIJ:  cpu time    0.3779: real time    0.3785
     EDDAV:  cpu time    0.7669: real time    0.7652
       DOS:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    1.1778: real time    1.1790

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.4593414E+03  (-0.3420041E+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  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00125442
  eigenvalues    EBANDS =       -66.11094654
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       459.34139324 eV

  energy without entropy =      459.34264766  energy(sigma->0) =      459.34202045


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




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


     EDDAV:  cpu time    1.2058: real time    1.2079
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2058: real time    1.2080

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.5110464E+03  (-0.4790681E+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  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -577.15864312
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -51.70504892 eV

  energy without entropy =      -51.70504892  energy(sigma->0) =      -51.70504892


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




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


     EDDAV:  cpu time    1.0078: real time    1.0132
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0078: real time    1.0134

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.7660762E+02  (-0.7549104E+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  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.76626376
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.31266955 eV

  energy without entropy =     -128.31266955  energy(sigma->0) =     -128.31266955


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




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


     EDDAV:  cpu time    1.2018: real time    1.2028
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2018: real time    1.2030

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.5035915E+01  (-0.5023106E+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  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.80217919
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.34858499 eV

  energy without entropy =     -133.34858499  energy(sigma->0) =     -133.34858499


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




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


     EDDAV:  cpu time    1.0358: real time    1.0373
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0335
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.0720

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1113597E+00  (-0.1113111E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.7274870 magnetization 

 Broyden mixing:
  rms(total) = 0.19535E+01    rms(broyden)= 0.19530E+01
  rms(prec ) = 0.26905E+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  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.91353884
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.45994464 eV

  energy without entropy =     -133.45994464  energy(sigma->0) =     -133.45994464


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




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


    POTLOK:  cpu time    0.0310: real time    0.0335
    SETDIJ:  cpu time    0.3789: real time    0.3799
     EDDAV:  cpu time    1.1648: real time    1.1632
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0330
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.6088: real time    1.6109

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.9764750E+01  (-0.1631631E+01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5748149 magnetization 

 Broyden mixing:
  rms(total) = 0.88133E+00    rms(broyden)= 0.88125E+00
  rms(prec ) = 0.11443E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3420
  1.3420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.16409913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41922086
  PAW double counting   =      2233.34298506    -2217.60061852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.21481083
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.69519414 eV

  energy without entropy =     -123.69519414  energy(sigma->0) =     -123.69519414


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




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


    POTLOK:  cpu time    0.0310: real time    0.0320
    SETDIJ:  cpu time    0.3799: real time    0.3797
     EDDAV:  cpu time    1.0618: real time    1.0617
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0330
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.5078: real time    1.5076

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1363474E+01  (-0.2289182E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5588738 magnetization 

 Broyden mixing:
  rms(total) = 0.40962E+00    rms(broyden)= 0.40959E+00
  rms(prec ) = 0.50564E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7368
  1.2289  2.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.85002924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.80688465
  PAW double counting   =      2368.50536364    -2352.97716021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.33890753
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.33172027 eV

  energy without entropy =     -122.33172027  energy(sigma->0) =     -122.33172027


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




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


    POTLOK:  cpu time    0.0310: real time    0.0315
    SETDIJ:  cpu time    0.3809: real time    0.3806
     EDDAV:  cpu time    1.1098: real time    1.1098
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0330
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.5558: real time    1.5562

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1773227E+00  (-0.4617719E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5683414 magnetization 

 Broyden mixing:
  rms(total) = 0.68448E-01    rms(broyden)= 0.68441E-01
  rms(prec ) = 0.92621E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6146
  2.2542  1.2163  1.3733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.30860658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.67751812
  PAW double counting   =      2401.39136148    -2385.82957193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.60722704
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15439753 eV

  energy without entropy =     -122.15439753  energy(sigma->0) =     -122.15439753


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




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


    POTLOK:  cpu time    0.0310: real time    0.0325
    SETDIJ:  cpu time    0.3809: real time    0.3798
     EDDAV:  cpu time    1.1118: real time    1.1109
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0329
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.5578: real time    1.5574

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.5674304E-02  (-0.4571506E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5666292 magnetization 

 Broyden mixing:
  rms(total) = 0.25222E-01    rms(broyden)= 0.25218E-01
  rms(prec ) = 0.32124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6699
  2.5108  1.1954  1.1954  1.7783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.99449163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97893122
  PAW double counting   =      2409.00958958    -2393.46699012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.20923931
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16007183 eV

  energy without entropy =     -122.16007183  energy(sigma->0) =     -122.16007183


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




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


    POTLOK:  cpu time    0.0300: real time    0.0323
    SETDIJ:  cpu time    0.3799: real time    0.3798
     EDDAV:  cpu time    0.9639: real time    0.9626
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0330
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.4078: real time    1.4090

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4571622E-02  (-0.1046615E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5660110 magnetization 

 Broyden mixing:
  rms(total) = 0.13750E-01    rms(broyden)= 0.13747E-01
  rms(prec ) = 0.17482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6099
  2.4983  0.8841  1.6318  1.6318  1.4034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.30891576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11032822
  PAW double counting   =      2412.92204388    -2397.37794979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.03227842
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16464345 eV

  energy without entropy =     -122.16464345  energy(sigma->0) =     -122.16464345


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




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


    POTLOK:  cpu time    0.0300: real time    0.0312
    SETDIJ:  cpu time    0.3809: real time    0.3804
     EDDAV:  cpu time    1.2278: real time    1.2270
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0329
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.6727: real time    1.6731

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3271109E-03  (-0.1649713E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5675675 magnetization 

 Broyden mixing:
  rms(total) = 0.60816E-02    rms(broyden)= 0.60787E-02
  rms(prec ) = 0.80625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5968
  2.6745  2.3502  1.4357  1.1162  1.1162  0.8881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.95498909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08918689
  PAW double counting   =      2412.80509914    -2397.25475235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.37164357
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16497057 eV

  energy without entropy =     -122.16497057  energy(sigma->0) =     -122.16497057


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




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


    POTLOK:  cpu time    0.0300: real time    0.0301
    SETDIJ:  cpu time    0.3799: real time    0.3798
     EDDAV:  cpu time    0.9659: real time    0.9646
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0330: real time    0.0329
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.4098: real time    1.4092

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1099435E-03  (-0.5541963E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5670306 magnetization 

 Broyden mixing:
  rms(total) = 0.14307E-02    rms(broyden)= 0.14302E-02
  rms(prec ) = 0.19468E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5917
  2.7068  2.4767  1.4046  1.4046  0.9197  1.1148  1.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.31118805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10591561
  PAW double counting   =      2414.08707412    -2398.54156617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.02744444
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16508051 eV

  energy without entropy =     -122.16508051  energy(sigma->0) =     -122.16508051


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




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


    POTLOK:  cpu time    0.0310: real time    0.0305
    SETDIJ:  cpu time    0.3799: real time    0.3797
     EDDAV:  cpu time    1.1628: real time    1.1620
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0329
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.6078: real time    1.6067

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2468590E-04  (-0.1123544E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5667596 magnetization 

 Broyden mixing:
  rms(total) = 0.89985E-03    rms(broyden)= 0.89873E-03
  rms(prec ) = 0.11440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5755
  2.8409  2.2664  1.7716  1.5700  1.1743  0.9436  1.0187  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.27983901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10454750
  PAW double counting   =      2413.82622811    -2398.28053614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05763408
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16510519 eV

  energy without entropy =     -122.16510519  energy(sigma->0) =     -122.16510519


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




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


    POTLOK:  cpu time    0.0300: real time    0.0301
    SETDIJ:  cpu time    0.3799: real time    0.3797
     EDDAV:  cpu time    0.9909: real time    0.9904
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0320: real time    0.0329
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.4358: real time    1.4348

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1888022E-05  (-0.5959396E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5668144 magnetization 

 Broyden mixing:
  rms(total) = 0.38992E-03    rms(broyden)= 0.38987E-03
  rms(prec ) = 0.49226E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6111
  2.8971  2.5562  2.0491  1.4140  1.4140  0.9156  1.0571  1.0983  1.0983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28439806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10621928
  PAW double counting   =      2413.80290679    -2398.25685302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05511051
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16510708 eV

  energy without entropy =     -122.16510708  energy(sigma->0) =     -122.16510708


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




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


    POTLOK:  cpu time    0.0300: real time    0.0301
    SETDIJ:  cpu time    0.3809: real time    0.3796
     EDDAV:  cpu time    0.9089: real time    0.9097
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3208: real time    1.3196

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.7179506E-06  (-0.1810279E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5668144 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28252294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10570442
  PAW double counting   =      2413.80445475    -2398.25835230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05652014
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16510780 eV

  energy without entropy =     -122.16510780  energy(sigma->0) =     -122.16510780


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




 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)
       1-109.7534       2-109.7534       3-109.7534       4-109.7534       5-108.4287
       6-108.4287       7-108.4287       8-108.4287       9 -38.2410      10 -38.2410
      11 -38.2410      12 -38.2410      13 -36.5803      14 -36.5803      15 -36.5803
      16 -36.5803      17 -36.9599      18 -36.9599      19 -36.9599      20 -36.9599
      21 -36.8169      22 -36.8169      23 -36.8169      24 -36.8169
 
 
 
 E-fermi :  -1.8712     XC(G=0):  -7.5613     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6620      2.00000
      2     -21.6157      2.00000
      3     -21.0455      2.00000
      4     -21.0097      2.00000
      5     -12.9078      2.00000
      6     -12.7668      2.00000
      7     -12.6154      2.00000
      8     -12.3941      2.00000
      9      -8.9152      2.00000
     10      -8.7157      2.00000
     11      -8.3472      2.00000
     12      -8.3016      2.00000
     13      -7.0210      2.00000
     14      -7.0127      2.00000
     15      -6.6439      2.00000
     16      -6.6215      2.00000
     17      -6.5416      2.00000
     18      -6.5223      2.00000
     19      -6.0572      2.00000
     20      -5.8772      2.00000
     21      -4.4205      2.00000
     22      -4.4015      2.00000
     23      -3.3854      2.00000
     24      -3.0167      2.00000
     25      -2.9968      2.00000
     26      -2.4034      2.00000
     27      -2.2197      2.00000
     28      -2.1673      2.00000
     29       3.8062      0.00000
     30       4.0101      0.00000
     31       5.1622      0.00000
     32       5.2467      0.00000
     33       6.1639      0.00000
     34       7.3908      0.00000
     35       7.6411      0.00000
     36       7.7334      0.00000
     37       7.7407      0.00000
     38       7.9264      0.00000
     39       8.1774      0.00000
     40       8.7418      0.00000
     41       8.8970      0.00000
     42       9.0398      0.00000
     43       9.2605      0.00000
     44       9.3114      0.00000
     45       9.5315      0.00000
     46      10.2397      0.00000
     47      10.5091      0.00000
     48      10.7577      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6374      2.00000
      2     -21.6141      2.00000
      3     -21.0357      2.00000
      4     -21.0179      2.00000
      5     -12.8812      2.00000
      6     -12.8135      2.00000
      7     -12.7261      2.00000
      8     -12.6269      2.00000
      9      -8.8364      2.00000
     10      -8.7431      2.00000
     11      -8.1669      2.00000
     12      -8.0240      2.00000
     13      -7.1238      2.00000
     14      -7.0193      2.00000
     15      -6.8182      2.00000
     16      -6.5023      2.00000
     17      -6.4364      2.00000
     18      -6.3178      2.00000
     19      -6.1747      2.00000
     20      -6.1059      2.00000
     21      -4.4169      2.00000
     22      -4.4035      2.00000
     23      -3.1586      2.00000
     24      -2.9911      2.00000
     25      -2.6887      2.00000
     26      -2.3070      2.00000
     27      -2.2508      2.00000
     28      -2.1152      2.00000
     29       3.5461      0.00000
     30       4.0300      0.00000
     31       4.8298      0.00000
     32       5.4771      0.00000
     33       5.9507      0.00000
     34       6.0913      0.00000
     35       6.5759      0.00000
     36       7.5527      0.00000
     37       7.8285      0.00000
     38       7.9783      0.00000
     39       8.4239      0.00000
     40       8.7885      0.00000
     41       8.8874      0.00000
     42       9.2120      0.00000
     43       9.4906      0.00000
     44       9.6751      0.00000
     45       9.7899      0.00000
     46       9.9238      0.00000
     47      10.3652      0.00000
     48      10.4745      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5048      2.00000
      2     -21.4751      2.00000
      3     -21.1897      2.00000
      4     -21.1787      2.00000
      5     -12.7674      2.00000
      6     -12.7333      2.00000
      7     -12.6704      2.00000
      8     -12.5069      2.00000
      9      -8.8702      2.00000
     10      -8.5683      2.00000
     11      -8.5623      2.00000
     12      -8.4117      2.00000
     13      -7.0247      2.00000
     14      -6.9947      2.00000
     15      -6.6552      2.00000
     16      -6.5866      2.00000
     17      -6.5809      2.00000
     18      -6.4689      2.00000
     19      -5.9942      2.00000
     20      -5.8891      2.00000
     21      -4.4884      2.00000
     22      -4.1312      2.00000
     23      -3.9200      2.00000
     24      -3.3859      2.00000
     25      -2.6342      2.00000
     26      -2.5873      2.00000
     27      -2.2843      2.00000
     28      -2.0664      2.00000
     29       4.5437      0.00000
     30       5.0613      0.00000
     31       5.5166      0.00000
     32       6.0698      0.00000
     33       6.5907      0.00000
     34       6.8007      0.00000
     35       6.9165      0.00000
     36       7.4091      0.00000
     37       7.7660      0.00000
     38       7.9836      0.00000
     39       8.5359      0.00000
     40       8.7882      0.00000
     41       8.8092      0.00000
     42       8.8391      0.00000
     43       8.9513      0.00000
     44       9.5547      0.00000
     45       9.7512      0.00000
     46      10.2935      0.00000
     47      10.6377      0.00000
     48      10.6742      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4869      2.00000
      2     -21.4719      2.00000
      3     -21.1823      2.00000
      4     -21.1769      2.00000
      5     -12.8092      2.00000
      6     -12.7949      2.00000
      7     -12.7686      2.00000
      8     -12.6668      2.00000
      9      -8.7137      2.00000
     10      -8.6059      2.00000
     11      -8.3158      2.00000
     12      -8.2289      2.00000
     13      -7.0756      2.00000
     14      -7.0163      2.00000
     15      -6.8801      2.00000
     16      -6.6270      2.00000
     17      -6.4433      2.00000
     18      -6.3623      2.00000
     19      -6.1077      2.00000
     20      -6.0902      2.00000
     21      -4.3140      2.00000
     22      -4.1559      2.00000
     23      -3.6274      2.00000
     24      -3.4547      2.00000
     25      -2.4887      2.00000
     26      -2.3554      2.00000
     27      -2.2196      2.00000
     28      -2.0500      2.00000
     29       4.4786      0.00000
     30       4.8627      0.00000
     31       5.5314      0.00000
     32       5.7331      0.00000
     33       5.9462      0.00000
     34       6.2974      0.00000
     35       6.6121      0.00000
     36       6.9536      0.00000
     37       7.7961      0.00000
     38       7.9637      0.00000
     39       8.0987      0.00000
     40       8.6683      0.00000
     41       8.8924      0.00000
     42       9.1920      0.00000
     43       9.3944      0.00000
     44       9.5235      0.00000
     45       9.8384      0.00000
     46      10.0795      0.00000
     47      10.4253      0.00000
     48      10.6385      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6396      2.00000
      2     -21.6396      2.00000
      3     -21.0269      2.00000
      4     -21.0269      2.00000
      5     -12.8619      2.00000
      6     -12.8619      2.00000
      7     -12.4799      2.00000
      8     -12.4799      2.00000
      9      -8.8258      2.00000
     10      -8.8258      2.00000
     11      -8.3139      2.00000
     12      -8.3139      2.00000
     13      -7.0258      2.00000
     14      -7.0258      2.00000
     15      -6.6163      2.00000
     16      -6.6163      2.00000
     17      -6.5252      2.00000
     18      -6.5252      2.00000
     19      -5.9906      2.00000
     20      -5.9906      2.00000
     21      -4.4141      2.00000
     22      -4.4141      2.00000
     23      -3.2487      2.00000
     24      -3.2487      2.00000
     25      -2.6484      2.00000
     26      -2.6484      2.00000
     27      -2.1903      2.00000
     28      -2.1903      2.00000
     29       3.9439      0.00000
     30       3.9439      0.00000
     31       5.2348      0.00000
     32       5.2348      0.00000
     33       6.6476      0.00000
     34       6.6476      0.00000
     35       7.4614      0.00000
     36       7.4614      0.00000
     37       8.0556      0.00000
     38       8.0556      0.00000
     39       8.5064      0.00000
     40       8.5064      0.00000
     41       8.9068      0.00000
     42       8.9068      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7034      0.00000
     46       9.7034      0.00000
     47      10.7260      0.00000
     48      10.7460      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6259      2.00000
      2     -21.6259      2.00000
      3     -21.0266      2.00000
      4     -21.0266      2.00000
      5     -12.8570      2.00000
      6     -12.8570      2.00000
      7     -12.6667      2.00000
      8     -12.6667      2.00000
      9      -8.7943      2.00000
     10      -8.7943      2.00000
     11      -8.0897      2.00000
     12      -8.0897      2.00000
     13      -7.0901      2.00000
     14      -7.0901      2.00000
     15      -6.6531      2.00000
     16      -6.6531      2.00000
     17      -6.3776      2.00000
     18      -6.3776      2.00000
     19      -6.1351      2.00000
     20      -6.1351      2.00000
     21      -4.4072      2.00000
     22      -4.4072      2.00000
     23      -3.0807      2.00000
     24      -3.0807      2.00000
     25      -2.5055      2.00000
     26      -2.5055      2.00000
     27      -2.1735      2.00000
     28      -2.1735      2.00000
     29       3.9623      0.00000
     30       3.9623      0.00000
     31       4.7934      0.00000
     32       4.7934      0.00000
     33       6.1484      0.00000
     34       6.1484      0.00000
     35       7.1878      0.00000
     36       7.1878      0.00000
     37       7.7954      0.00000
     38       7.7954      0.00000
     39       8.5595      0.00000
     40       8.5595      0.00000
     41       9.1755      0.00000
     42       9.1755      0.00000
     43       9.3007      0.00000
     44       9.3007      0.00000
     45       9.6879      0.00000
     46       9.6879      0.00000
     47      10.4956      0.00000
     48      10.4970      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4903      2.00000
      2     -21.4903      2.00000
      3     -21.1838      2.00000
      4     -21.1838      2.00000
      5     -12.7651      2.00000
      6     -12.7651      2.00000
      7     -12.5744      2.00000
      8     -12.5744      2.00000
      9      -8.7547      2.00000
     10      -8.7547      2.00000
     11      -8.4551      2.00000
     12      -8.4551      2.00000
     13      -6.9973      2.00000
     14      -6.9973      2.00000
     15      -6.6344      2.00000
     16      -6.6344      2.00000
     17      -6.5172      2.00000
     18      -6.5172      2.00000
     19      -5.9461      2.00000
     20      -5.9461      2.00000
     21      -4.3685      2.00000
     22      -4.3685      2.00000
     23      -3.6091      2.00000
     24      -3.6091      2.00000
     25      -2.6149      2.00000
     26      -2.6149      2.00000
     27      -2.1533      2.00000
     28      -2.1533      2.00000
     29       4.8033      0.00000
     30       4.8033      0.00000
     31       5.9611      0.00000
     32       5.9611      0.00000
     33       6.4690      0.00000
     34       6.4690      0.00000
     35       7.1398      0.00000
     36       7.1398      0.00000
     37       7.7804      0.00000
     38       7.7804      0.00000
     39       8.5527      0.00000
     40       8.5527      0.00000
     41       8.8028      0.00000
     42       8.8028      0.00000
     43       9.5557      0.00000
     44       9.5557      0.00000
     45      10.0267      0.00000
     46      10.0267      0.00000
     47      10.5698      0.00000
     48      10.5769      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4795      2.00000
      2     -21.4795      2.00000
      3     -21.1796      2.00000
      4     -21.1796      2.00000
      5     -12.8069      2.00000
      6     -12.8069      2.00000
      7     -12.7136      2.00000
      8     -12.7136      2.00000
      9      -8.6413      2.00000
     10      -8.6413      2.00000
     11      -8.2959      2.00000
     12      -8.2959      2.00000
     13      -7.0140      2.00000
     14      -7.0140      2.00000
     15      -6.8092      2.00000
     16      -6.8092      2.00000
     17      -6.3614      2.00000
     18      -6.3614      2.00000
     19      -6.1175      2.00000
     20      -6.1175      2.00000
     21      -4.2385      2.00000
     22      -4.2385      2.00000
     23      -3.5365      2.00000
     24      -3.5365      2.00000
     25      -2.4015      2.00000
     26      -2.4015      2.00000
     27      -2.1510      2.00000
     28      -2.1510      2.00000
     29       4.7390      0.00000
     30       4.7390      0.00000
     31       5.6161      0.00000
     32       5.6161      0.00000
     33       6.1541      0.00000
     34       6.1541      0.00000
     35       6.6849      0.00000
     36       6.6849      0.00000
     37       7.6072      0.00000
     38       7.6072      0.00000
     39       8.3855      0.00000
     40       8.3855      0.00000
     41       9.1009      0.00000
     42       9.1009      0.00000
     43       9.6159      0.00000
     44       9.6159      0.00000
     45      10.0935      0.00000
     46      10.0935      0.00000
     47      10.2814      0.00000
     48      10.2814      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.545  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.112  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.112  -0.001  -0.000  26.587  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.108   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.927  -0.000
 -0.000   0.001   0.000   0.000   0.109  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.422   0.028   0.252   0.019  -0.047  -0.113   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.028   0.002   0.005  -0.001  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.252   0.005   0.047   0.001   0.011   0.015  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001   0.001   1.208   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.038   0.006  -0.007
 -0.047  -0.000   0.011   0.009   1.147  -0.135  -0.001   0.041  -0.001  -0.000   0.020  -0.000  -0.007   0.005   0.001  -0.011
 -0.113   0.001   0.015   0.021  -0.135   0.941  -0.000  -0.001   0.040  -0.000  -0.000   0.020  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.000   0.020  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.020  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.038   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.032  -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   0.000   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.001  -0.031  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0330: real time    0.0330
    FORLOC:  cpu time    0.0050: real time    0.0058
    FORNL :  cpu time    0.2130: real time    0.2126
    STRESS:  cpu time    0.6249: real time    0.6239
    FORCOR:  cpu time    0.0300: real time    0.0305
    FORHAR:  cpu time    0.0110: real time    0.0103
    MIXING:  cpu time    0.0010: real time    0.0016
    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   465.51602   427.84551   333.91511     0.00000    -0.00000    -0.00000
  E(xc)    -238.95283  -239.04109  -239.77807    -0.00000     0.00000    -0.00000
  Local    -998.36809  -817.45611  -584.74034    -0.00001     0.00003     0.00002
  n-local  -203.06831  -216.59849  -218.26973    -0.04622     0.00000    -0.00000
  augment     8.29533     9.09191     9.65927     0.00000     0.00000    -0.00000
  Kinetic  1155.45138  1176.58785  1203.87389     0.16102     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94231     2.48206     5.31159     0.00000     0.00000     0.00000
  in kB      71.44625    19.83089    42.43791     0.00000     0.00000     0.00000
  external pressure =       44.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.997E+01 -.185E+01 0.410E+01   0.306E-03 -.169E-03 0.449E-04
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.997E+01 0.185E+01 0.410E+01   -.306E-03 0.169E-03 0.451E-04
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.997E+01 -.185E+01 -.410E+01   -.306E-03 -.169E-03 -.451E-04
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.997E+01 0.185E+01 -.410E+01   0.306E-03 0.169E-03 -.449E-04
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   0.270E-03 -.213E-03 -.125E-03
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   -.270E-03 0.213E-03 -.124E-03
   0.844E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   -.270E-03 -.213E-03 0.124E-03
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   0.270E-03 0.213E-03 0.125E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.547E-05 -.776E-04 -.397E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.547E-05 0.776E-04 -.396E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.548E-05 -.776E-04 0.396E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.547E-05 0.776E-04 0.397E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.924E+00 0.481E+01 0.318E+01   0.143E-04 0.430E-04 0.308E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.924E+00 -.481E+01 0.318E+01   -.144E-04 -.430E-04 0.308E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.924E+00 0.481E+01 -.318E+01   -.143E-04 0.430E-04 -.308E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.924E+00 -.481E+01 -.318E+01   0.143E-04 -.430E-04 -.308E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.319E+00 -.432E+01   0.253E-04 -.158E-04 -.396E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.319E+00 -.432E+01   -.253E-04 0.158E-04 -.396E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.319E+00 0.432E+01   -.253E-04 -.158E-04 0.396E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.319E+00 0.432E+01   0.253E-04 0.158E-04 0.397E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.341E-01 -.460E+01 0.404E+01   -.132E-05 -.461E-04 0.232E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.341E-01 0.460E+01 0.404E+01   0.132E-05 0.461E-04 0.232E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.341E-01 -.460E+01 -.404E+01   0.132E-05 -.461E-04 -.232E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.341E-01 0.460E+01 -.404E+01   -.132E-05 0.461E-04 -.232E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.592E-03   0.284E-13 -.284E-13 0.355E-13   -.178E-14 0.000E+00 0.000E+00   0.723E-07 0.120E-07 -.704E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.671053     -0.982679     -0.559118
      1.53639      2.28621      5.36903        -0.671053      0.982679     -0.559118
      3.97279      0.03434      3.49807        -0.671053     -0.982679      0.559118
      3.33641      4.60676      7.93162         0.671053      0.982679      0.559118
      2.16840      2.20452      1.52603         1.208490      0.232249      0.866544
      0.26800      2.43658      5.95958        -1.208490     -0.232249      0.866544
      2.70440      4.52507      2.90752        -1.208490      0.232249     -0.866544
      4.60480      0.11603      7.34107         1.208490     -0.232249     -0.866544
      2.40716      3.03203      2.05362        -0.267945     -0.291293     -0.296648
      0.02924      1.60907      6.48717         0.267945      0.291293     -0.296648
      2.46564      0.71148      2.37993         0.267945     -0.291293      0.296648
      4.84356      3.92962      6.81348        -0.267945      0.291293      0.296648
      0.73287      1.45081      0.35202        -0.198072     -0.256807     -0.188298
      1.70353      3.19029      4.78557         0.198072      0.256807     -0.188298
      4.13993      3.77136      4.08153         0.198072     -0.256807      0.188298
      3.16927      0.86974      8.51508        -0.198072      0.256807      0.188298
      0.14082      2.42126      1.66879        -1.165881      0.324631      0.880299
      2.29558      2.21984      6.10234         1.165881     -0.324631      0.880299
      4.73198      0.10071      2.76476         1.165881      0.324631     -0.880299
      2.57722      4.54039      7.19831        -1.165881     -0.324631     -0.880299
      0.89513      3.16894      0.24385        -0.221775      0.988505     -0.533086
      1.54127      1.47216      4.67739         0.221775     -0.988505     -0.533086
      3.97767      0.84839      4.18970         0.221775      0.988505      0.533086
      3.33153      3.79271      8.62325        -0.221775     -0.988505      0.533086
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.16510780 eV

  energy  without entropy=     -122.16510780  energy(sigma->0) =     -122.16510780
 


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


    POTLOK:  cpu time    0.4069: real time    0.4067


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


 writing wavefunctions
     LOOP+:  cpu time   23.6674: real time   23.6901
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    50601. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       6198. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   wavefun   :       4884. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       25.938
                            User time (sec):       24.380
                          System time (sec):        1.558
                         Elapsed time (sec):       26.017
  
                   Maximum memory used (kb):       71288.
                   Average memory used (kb):           0.
  
                          Minor page faults:        17578
                          Major page faults:            0
                 Voluntary context switches:          389
 
 PROFILE, used timers:     159
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           26.018920                                1   1
    2      brgrid                                0.001166                              1   2
    3      fft3d_mpi                             0.132476                            159   2
    4        fftbas_plan_mpi                       0.122081                          159   3
    5          dfftw_execute                         0.047138                        477   4
    6          map_backward                          0.030097                        144   4
    7            map_gather                            0.005310                       72   5
    8            map_scatter                           0.006055                       72   5
    9          map_forward                           0.040188                        174   4
   10            map_gather                            0.006819                       99   5
   11            map_scatter                           0.008500                       99   5
   12      rspher_all                            0.012723                              2   2
   13      setdij_                               0.011856                             13   2
   14      phaser                                0.012981                              8   2
   15      rpro_isp                              0.049362                              8   2
   16        fftwav_mpi                            0.032969                           24   3
   17          fftwav                                0.032942                         24   4
   18            fft3d                                 0.025355                       24   5
   19        rpromu                                0.016300                            8   3
   20          crrexp_mul_wave                       0.006974                        576   4
   21          gemm                                  0.008838                        192   4
   22      orthch                                0.015251                              1   2
   23        overl                                 0.000221                            8   3
   24        redis_proj                            0.001890                           24   3
   25        redis_pw                              0.005810                           16   3
   26        orth1                                 0.003137                           16   3
   27        lincom                                0.003068                            8   3
   28      redis_pw_over_bands                   0.000000                              1   2
   29      set_dd_paw                            4.540795                             12   2
   30        set_rsgf_all                          0.000010                           12   3
   31      eddav                                15.875024                             15   2
   32        phaser                                0.190494                          120   3
   33        redis_proj                            0.226394                         5248   3
   34        redis_pw                              0.571415                         4176   3
   35        w1_copy                               0.135503                         4296   3
   36        fftwav_mpi                            3.756792                         2504   3
   37          fftwav                                3.754531                       2504   4
   38            fft3d                                 2.502164                     2504   5
   39        eccp                                  0.124138                          360   3
   40        truncate_high_frequency_w1            0.000354                         1792   3
   41        setup_precond                         0.053592                          360   3
   42        hamiltmu                              5.675694                         1432   3
   43          vhamil                                1.336632                       1432   4
   44          raccmu_                               2.686538                       1432   4
   45            overl1                                0.110815                     1432   5
   46            racc0                                 2.568114                     1432   5
   47              crrexp_mul_work_add                   0.841957                  34368   6
   48          kinhamil                              1.627292                       1432   4
   49            fftext_mpi                            1.541316                     1432   5
   50              fft3d_mpi                             1.468837                   1432   6
   51                fft3d                                 1.467344                 1432   7
   52        overl                                 0.042323                         2504   3
   53        orth1                                 0.794346                         4296   3
   54        apply_precond                         0.029321                         1072   3
   55        w1_projall                            1.914459                         1072   3
   56          rpro1                                 1.912129                       1072   4
   57            crrexp_mul_wave                       0.502311                    25728   5
   58        pdssyex_zheevx                        0.185792                          120   3
   59        lincom                                0.070881                          120   3
   60      set_charge                            0.327904                             10   2
   61        soft_charge                           0.241842                           10   3
   62          fftwav_mpi                            0.186898                        160   4
   63            fftwav                                0.186810                      160   5
   64              fft3d                                 0.161914                    160   6
   65          pw_charge                             0.026191                        160   4
   66          fft3d_mpi                             0.011130                         10   4
   67            fftbas_plan_mpi                       0.007596                       10   5
   68              dfftw_execute                         0.002040                     30   6
   69              map_backward                          0.005269                     20   6
   70                map_gather                            0.001236                   20   7
   71                map_scatter                           0.000203                   20   7
   72        depsum                                0.004604                           10   3
   73        fft3d_mpi                             0.008997                           10   3
   74          fftbas_plan_mpi                       0.008683                         10   4
   75            dfftw_execute                         0.002975                       30   5
   76            map_backward                          0.005359                       20   5
   77              map_gather                            0.001277                     10   6
   78              map_scatter                           0.000875                     10   6
   79      brmix                                 0.011389                             10   2
   80        brpre                                 0.000223                           10   3
   81        setg0                                 0.004516                           11   3
   82        broyd                                 0.003875                           10   3
   83          brsav                                 0.000218                         96   4
   84          brget                                 0.000659                        309   4
   85      force_and_stress                      1.295006                              1   2
   86        set_charge                            0.032814                            1   3
   87          soft_charge                           0.024294                          1   4
   88            fftwav_mpi                            0.018705                       16   5
   89              fftwav                                0.018693                     16   6
   90                fft3d                                 0.016238                   16   7
   91            pw_charge                             0.002501                       16   5
   92            fft3d_mpi                             0.001110                        1   5
   93              fftbas_plan_mpi                       0.000757                      1   6
   94                dfftw_execute                         0.000198                    3   7
   95                map_backward                          0.000529                    2   7
   96                  map_gather                            0.000122                  2   8
   97                  map_scatter                           0.000017                  2   8
   98          depsum                                0.000455                          1   4
   99          fft3d_mpi                             0.000900                          1   4
  100            fftbas_plan_mpi                       0.000868                        1   5
  101              dfftw_execute                         0.000303                      3   6
  102              map_backward                          0.000526                      2   6
  103                map_gather                            0.000123                    1   7
  104                map_scatter                           0.000087                    1   7
  105        forloc                                0.005826                            1   3
  106        fornlr                                0.207727                            1   3
  107          rspher_all                            0.029168                          3   4
  108          phaser                                0.038585                         24   4
  109          rpro_isp                              0.135003                         24   4
  110            fftwav_mpi                            0.091187                       72   5
  111              fftwav                                0.091135                     72   6
  112                fft3d                                 0.074107                   72   7
  113            rpromu                                0.043588                       24   5
  114              crrexp_mul_wave                       0.017667                   1728   6
  115              gemm                                  0.024534                    576   6
  116        fordep                                0.004795                            1   3
  117          setdij_                               0.004713                          6   4
  118        setdij_                               0.015295                           20   3
  119        set_dd_paw                            0.374234                            1   3
  120          set_rsgf_all                          0.000000                          1   4
  121        strkin                                0.001752                            1   3
  122        strelo                                0.003345                            1   3
  123        strnlr                                0.604006                            1   3
  124          rspher_all                            0.081434                          9   4
  125          phaser                                0.115166                         72   4
  126          rpro_isp                              0.397918                         72   4
  127            fftwav_mpi                            0.275562                      216   5
  128              fftwav                                0.275390                    216   6
  129                fft3d                                 0.223604                  216   7
  130            rpromu                                0.121668                       72   5
  131              crrexp_mul_wave                       0.046934                   5184   6
  132              gemm                                  0.070749                   1728   6
  133        fft3d_mpi                             0.008614                           11   3
  134          fftbas_plan_mpi                       0.008253                         11   4
  135            dfftw_execute                         0.003373                       33   5
  136            map_forward                           0.002071                       10   5
  137              map_gather                            0.000344                      5   6
  138              map_scatter                           0.000452                      5   6
  139            map_backward                          0.002498                       12   5
  140              map_gather                            0.000441                      6   6
  141              map_scatter                           0.000503                      6   6
  142        forhar                                0.008611                            2   3
  143        strehar                               0.002896                            1   3
  144        chggra                                0.004178                            1   3
  145          fft3d_mpi                             0.002430                          3   4
  146            fftbas_plan_mpi                       0.002328                        3   5
  147              dfftw_execute                         0.000902                      9   6
  148              map_forward                           0.000948                      4   6
  149                map_gather                            0.000201                    2   7
  150                map_scatter                           0.000189                    2   7
  151              map_backward                          0.000375                      2   6
  152                map_gather                            0.000055                    1   7
  153                map_scatter                           0.000082                    1   7
  154        brmix                                 0.001569                            1   3
  155          brpre                                 0.000022                          1   4
  156          setg0                                 0.000448                          1   4
  157          broyd                                 0.000792                          1   4
  158            brsav                                 0.000042                       16   5
  159            brget                                 0.000121                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.915019          13
 fft3d                                   4.470726        4424
 total_time                              3.732986           1
 eddav                                   2.103525          15
 racc0                                   1.726157        1432
 rpro1                                   1.409818        1072
 fftwav                                  1.356120        2992
 vhamil                                  1.336632        1432
 crrexp_mul_work_add                     0.841957       34368
 orth1                                   0.797484        4312
 redis_pw                                0.577224        4192
 crrexp_mul_wave                         0.573886       33216
 phaser                                  0.357226         224
 redis_proj                              0.228283        5272
 pdssyex_zheevx                          0.185792         120
 w1_copy                                 0.135503        4296
 eccp                                    0.124138         360
 rspher_all                              0.123325          14
 overl1                                  0.110815        1432
 gemm                                    0.104121        2496
 kinhamil                                0.085975        1432
 set_charge                              0.079626          11
 lincom                                  0.073950         128
 fftext_mpi                              0.072479        1432
 dfftw_execute                           0.056929         585
 setup_precond                           0.053592         360
 overl                                   0.042544        2512
 setdij_                                 0.031864          39
 apply_precond                           0.029321        1072
 pw_charge                               0.028692         176
 map_backward                            0.028267         202
 map_forward                             0.026703         188
 hamiltmu                                0.025234        1432
 soft_charge                             0.019602          11
 force_and_stress                        0.019344           1
 map_scatter                             0.016962         218
 fft3d_mpi                               0.016585        1627
 map_gather                              0.015927         218
 strnlr                                  0.009488           1
 forhar                                  0.008611           2
 raccmu_                                 0.007609        1432
 rpromu                                  0.005860         104
 forloc                                  0.005826           1
 fftbas_plan_mpi                         0.005777         195
 depsum                                  0.005059          11
 fornlr                                  0.004972           1
 setg0                                   0.004964          12
 broyd                                   0.003627          11
 strelo                                  0.003345           1
 brmix                                   0.003082          11
 strehar                                 0.002896           1
 fftwav_mpi                              0.002612        2992
 w1_projall                              0.002329        1072
 strkin                                  0.001752           1
 chggra                                  0.001748           1
 brgrid                                  0.001166           1
 orthch                                  0.001126           1
 rpro_isp                                0.001009         104
 brget                                   0.000779         368
 truncate_high_frequency_w1              0.000354        1792
 brsav                                   0.000261         112
 brpre                                   0.000245          11
 fordep                                  0.000082           1
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    26.0189199447632     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             26.018920           1
 eddav                                  15.875024          15
 hamiltmu                                5.675694        1432
 set_dd_paw                              4.915029          13
 fft3d                                   4.470726        4424
 fftwav_mpi                              4.362113        2992
 fftwav                                  4.359501        2992
 raccmu_                                 2.686538        1432
 racc0                                   2.568114        1432
 w1_projall                              1.914459        1072
 rpro1                                   1.912129        1072
 fft3d_mpi                               1.634494        1627
 kinhamil                                1.627292        1432
 fftext_mpi                              1.541316        1432
 vhamil                                  1.336632        1432
 force_and_stress                        1.295006           1
 crrexp_mul_work_add                     0.841957       34368
 orth1                                   0.797484        4312
 strnlr                                  0.604006           1
 rpro_isp                                0.582283         104
 redis_pw                                0.577224        4192
 crrexp_mul_wave                         0.573886       33216
 set_charge                              0.360718          11
 phaser                                  0.357226         224
 soft_charge                             0.266136          11
 redis_proj                              0.228283        5272
 fornlr                                  0.207727           1
 pdssyex_zheevx                          0.185792         120
 rpromu                                  0.181556         104
 fftbas_plan_mpi                         0.150565         195
 w1_copy                                 0.135503        4296
 eccp                                    0.124138         360
 rspher_all                              0.123325          14
 overl1                                  0.110815        1432
 gemm                                    0.104121        2496
 lincom                                  0.073950         128
 dfftw_execute                           0.056929         585
 setup_precond                           0.053592         360
 map_backward                            0.044653         202
 map_forward                             0.043207         188
 overl                                   0.042544        2512
 setdij_                                 0.031864          39
 apply_precond                           0.029321        1072
 pw_charge                               0.028692         176
 map_scatter                             0.016962         218
 map_gather                              0.015927         218
 orthch                                  0.015251           1
 brmix                                   0.012958          11
 forhar                                  0.008611           2
 forloc                                  0.005826           1
 depsum                                  0.005059          11
 setg0                                   0.004964          12
 fordep                                  0.004795           1
 broyd                                   0.004667          11
 chggra                                  0.004178           1
 strelo                                  0.003345           1
 strehar                                 0.002896           1
 strkin                                  0.001752           1
 brgrid                                  0.001166           1
 brget                                   0.000779         368
 truncate_high_frequency_w1              0.000354        1792
 brsav                                   0.000261         112
 brpre                                   0.000245          11
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.028091  0.017872  0.003865  0.003825 seconds
Profiling took   0.020549 seconds
