 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.23  22:55:55
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 16.76, 33.86] = [ 78.66,321.09] Ry 
 Optimized for a Real-space Cutoff    0.81 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    16.760     6.079    0.16E-04    0.73E-05    0.11E-07
   0      8    16.760     8.448    0.11E-03    0.14E-03    0.83E-07
   0      8    16.760    93.958    0.18E-03    0.42E-03    0.26E-06
   1      8    16.760     2.481    0.71E-04    0.82E-04    0.35E-07
   1      8    16.760     1.887    0.43E-03    0.26E-03    0.16E-06
   1      8    16.760     2.117    0.43E-03    0.11E-02    0.65E-06
   2      7    16.760     1.845    0.20E-03    0.42E-04    0.16E-06
   2      7    16.760     2.455    0.39E-03    0.45E-04    0.26E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 16.76, 33.86] = [ 78.66,321.09] Ry 
 Optimized for a Real-space Cutoff    0.86 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    16.760     6.557    0.31E-03    0.34E-03    0.30E-06
   0      9    16.760     3.763    0.34E-03    0.38E-03    0.35E-06
   0      9    16.760     0.493    0.17E-03    0.24E-03    0.29E-06
   1      8    16.760     1.858    0.32E-03    0.58E-03    0.25E-06
   1      8    16.760     1.158    0.40E-03    0.63E-03    0.15E-06
   1      8    16.760     1.166    0.36E-03    0.70E-03    0.40E-06
   2      8    16.760     3.124    0.42E-03    0.54E-04    0.43E-06
   2      8    16.760     2.755    0.34E-03    0.41E-04    0.38E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 16.54, 33.54] = [ 76.56,315.06] Ry 
 Optimized for a Real-space Cutoff    0.86 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    16.535    34.671    0.15E-03    0.25E-03    0.36E-06
   0      9    16.535    17.046    0.15E-03    0.24E-03    0.35E-06
   1      8    16.535     4.271    0.35E-03    0.46E-03    0.20E-06
   1      8    16.535     3.806    0.29E-03    0.37E-03    0.19E-06
   2      8    16.535     2.584    0.17E-04    0.19E-03    0.22E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0166 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0003 (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 = 115200
   max r-space proj   IRMAX =   1567   max aug-charges    IRDMAX=   3657
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   72
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  144
   support grid    NGXF=    80 NGYF=   80 NGZF=  144
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 14.33, 13.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 28.66, 27.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    40 NGY =   38 NGZ =   72
 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  = 1100.0 eV  80.85 Ry    8.99 a.u.  13.18 12.55 23.98*2*pi/ulx,y,z
   ENINI  = 1100.0     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  :     1100.00
  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:   16617
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   16612
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   16617
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   16607
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   16632
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   16630
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   16588
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   16612

 maximum and minimum number of plane-waves per node :     16632    16588

 maximum number of plane-waves:     16632
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   12   IZMAX=   23
   IXMIN=  -13   IYMIN=  -12   IZMIN=  -24

 WARNING: aliasing errors must be expected set NGX to  54 to avoid them
 WARNING: aliasing errors must be expected set NGY to  50 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  96 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    53328. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5425. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   wavefun   :       6537. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 25   NGZ = 47
  (NGX  = 80   NGY  = 80   NGZ  =144)
  gives a total of  31725 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         1483
 Maximum index for augmentation-charges          269 (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    0.0390: real time    0.0411
    SETDIJ:  cpu time    0.3779: real time    0.3782
     EDDAV:  cpu time    0.9189: real time    0.9174
       DOS:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.3358: real time    1.3377

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.5095417E+03  (-0.3730509E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00130460
  eigenvalues    EBANDS =       -15.95506315
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       509.54172496 eV

  energy without entropy =      509.54302956  energy(sigma->0) =      509.54237726


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




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


     EDDAV:  cpu time    1.4298: real time    1.4336
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.4298: real time    1.4335

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.5523901E+03  (-0.5180057E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -568.34650162
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.84840891 eV

  energy without entropy =      -42.84840891  energy(sigma->0) =      -42.84840891


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




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


     EDDAV:  cpu time    1.1748: real time    1.1767
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.1748: real time    1.1769

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.8342709E+02  (-0.8204213E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -651.77359617
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.27550345 eV

  energy without entropy =     -126.27550345  energy(sigma->0) =     -126.27550345


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




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


     EDDAV:  cpu time    1.5338: real time    1.5349
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.5338: real time    1.5351

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.7071739E+01  (-0.7054634E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.84533522
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.34724251 eV

  energy without entropy =     -133.34724251  energy(sigma->0) =     -133.34724251


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




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


     EDDAV:  cpu time    1.1038: real time    1.1050
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0440: real time    0.0433
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.1488: real time    1.1498

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1248090E+00  (-0.1247644E+00)
 number of electron      55.9999991 magnetization 
 augmentation part        0.7398169 magnetization 

 Broyden mixing:
  rms(total) = 0.19512E+01    rms(broyden)= 0.19511E+01
  rms(prec ) = 0.26893E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.97014423
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.47205151 eV

  energy without entropy =     -133.47205151  energy(sigma->0) =     -133.47205151


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




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


    POTLOK:  cpu time    0.0370: real time    0.0385
    SETDIJ:  cpu time    0.3799: real time    0.3799
     EDDAV:  cpu time    1.4498: real time    1.4491
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0430: real time    0.0428
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.9117: real time    1.9122

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.9740728E+01  (-0.1657573E+01)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5814083 magnetization 

 Broyden mixing:
  rms(total) = 0.88125E+00    rms(broyden)= 0.88123E+00
  rms(prec ) = 0.11444E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3364
  1.3364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.17712321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41589117
  PAW double counting   =      2265.49345605    -2249.76730317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.26287601
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.73132357 eV

  energy without entropy =     -123.73132357  energy(sigma->0) =     -123.73132357


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




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


    POTLOK:  cpu time    0.0360: real time    0.0391
    SETDIJ:  cpu time    0.3809: real time    0.3800
     EDDAV:  cpu time    1.2718: real time    1.2711
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7347

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1372369E+01  (-0.2199193E+00)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5639683 magnetization 

 Broyden mixing:
  rms(total) = 0.40842E+00    rms(broyden)= 0.40841E+00
  rms(prec ) = 0.50496E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7322
  1.2190  2.2454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.58793204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.78407019
  PAW double counting   =      2406.61103127    -2391.09444040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.63831480
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.35895418 eV

  energy without entropy =     -122.35895418  energy(sigma->0) =     -122.35895418


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




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


    POTLOK:  cpu time    0.0360: real time    0.0382
    SETDIJ:  cpu time    0.3809: real time    0.3800
     EDDAV:  cpu time    1.3738: real time    1.3733
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0420: real time    0.0429
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.8357: real time    1.8360

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1791672E+00  (-0.4717829E-01)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5714496 magnetization 

 Broyden mixing:
  rms(total) = 0.68579E-01    rms(broyden)= 0.68578E-01
  rms(prec ) = 0.92569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6159
  2.2475  1.1887  1.4117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.57357913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.68725806
  PAW double counting   =      2437.58061749    -2422.03309980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.40761516
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17978695 eV

  energy without entropy =     -122.17978695  energy(sigma->0) =     -122.17978695


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




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


    POTLOK:  cpu time    0.0360: real time    0.0391
    SETDIJ:  cpu time    0.3809: real time    0.3798
     EDDAV:  cpu time    1.3438: real time    1.3437
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0420: real time    0.0429
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.8057: real time    1.8072

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.6194347E-02  (-0.4927591E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5682768 magnetization 

 Broyden mixing:
  rms(total) = 0.24914E-01    rms(broyden)= 0.24911E-01
  rms(prec ) = 0.31819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6643
  2.5062  1.2039  1.2039  1.7431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.01493106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97298742
  PAW double counting   =      2439.46293032    -2423.92965080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.24394877
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18598129 eV

  energy without entropy =     -122.18598129  energy(sigma->0) =     -122.18598129


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




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


    POTLOK:  cpu time    0.0370: real time    0.0377
    SETDIJ:  cpu time    0.3809: real time    0.3810
     EDDAV:  cpu time    1.2148: real time    1.2142
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0429
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.6767: real time    1.6775

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.4531340E-02  (-0.1071257E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5676320 magnetization 

 Broyden mixing:
  rms(total) = 0.13153E-01    rms(broyden)= 0.13153E-01
  rms(prec ) = 0.16653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6068
  2.4808  1.6721  1.6721  0.8853  1.3239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.26555769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10277928
  PAW double counting   =      2438.52776224    -2422.98618733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.13594074
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19051264 eV

  energy without entropy =     -122.19051264  energy(sigma->0) =     -122.19051264


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




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


    POTLOK:  cpu time    0.0370: real time    0.0364
    SETDIJ:  cpu time    0.3799: real time    0.3801
     EDDAV:  cpu time    1.4778: real time    1.4771
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    1.9397: real time    1.9384

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.4223281E-03  (-0.1770688E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5687877 magnetization 

 Broyden mixing:
  rms(total) = 0.60083E-02    rms(broyden)= 0.60074E-02
  rms(prec ) = 0.79467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5929
  2.6635  2.3605  1.4157  1.1205  1.1205  0.8768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.00110444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08558139
  PAW double counting   =      2436.69805486    -2421.14951484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.39058354
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19093496 eV

  energy without entropy =     -122.19093496  energy(sigma->0) =     -122.19093496


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




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


    POTLOK:  cpu time    0.0360: real time    0.0364
    SETDIJ:  cpu time    0.3809: real time    0.3801
     EDDAV:  cpu time    1.1968: real time    1.1959
       DOS:  cpu time    0.0010: real time    0.0007
    CHARGE:  cpu time    0.0420: real time    0.0432
    MIXING:  cpu time    0.0020: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    1.6587: real time    1.6580

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1351326E-03  (-0.4964909E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5682443 magnetization 

 Broyden mixing:
  rms(total) = 0.14608E-02    rms(broyden)= 0.14605E-02
  rms(prec ) = 0.19471E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5817
  2.7147  2.4647  1.3642  1.3642  0.9245  1.1199  1.1199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.32168734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10150841
  PAW double counting   =      2435.91571736    -2420.37025020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08298993
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19107010 eV

  energy without entropy =     -122.19107010  energy(sigma->0) =     -122.19107010


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




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


    POTLOK:  cpu time    0.0370: real time    0.0368
    SETDIJ:  cpu time    0.3799: real time    0.3800
     EDDAV:  cpu time    1.3878: real time    1.3861
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0010: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    1.8487: real time    1.8485

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2713178E-04  (-0.1243586E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5678537 magnetization 

 Broyden mixing:
  rms(total) = 0.10217E-02    rms(broyden)= 0.10214E-02
  rms(prec ) = 0.13103E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5851
  2.8800  2.3136  1.9102  1.4983  1.1059  0.9501  1.0114  1.0114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.32087878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10190357
  PAW double counting   =      2435.10702323    -2419.56147520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08430164
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19109723 eV

  energy without entropy =     -122.19109723  energy(sigma->0) =     -122.19109723


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




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


    POTLOK:  cpu time    0.0380: real time    0.0373
    SETDIJ:  cpu time    0.3799: real time    0.3800
     EDDAV:  cpu time    1.2838: real time    1.2836
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    1.7477: real time    1.7462

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2046893E-05  (-0.9647351E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5679366 magnetization 

 Broyden mixing:
  rms(total) = 0.31454E-03    rms(broyden)= 0.31452E-03
  rms(prec ) = 0.39346E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6001
  2.8853  2.5239  1.9441  1.4677  1.4677  0.9832  0.9441  1.0922  1.0922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.30623878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10250807
  PAW double counting   =      2434.44958916    -2418.90335596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.10023336
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19109927 eV

  energy without entropy =     -122.19109927  energy(sigma->0) =     -122.19109927


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




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


    POTLOK:  cpu time    0.0360: real time    0.0363
    SETDIJ:  cpu time    0.3799: real time    0.3800
     EDDAV:  cpu time    1.1318: real time    1.1314
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.5488: real time    1.5478

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.7003619E-06  (-0.1731892E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5679366 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.31705300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10275939
  PAW double counting   =      2434.23365503    -2418.68750174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08959125
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19109997 eV

  energy without entropy =     -122.19109997  energy(sigma->0) =     -122.19109997


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




 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)
       1-109.7461       2-109.7461       3-109.7461       4-109.7461       5-108.4254
       6-108.4254       7-108.4254       8-108.4254       9 -38.2344      10 -38.2344
      11 -38.2344      12 -38.2344      13 -36.5738      14 -36.5738      15 -36.5738
      16 -36.5738      17 -36.9534      18 -36.9534      19 -36.9534      20 -36.9534
      21 -36.8105      22 -36.8105      23 -36.8105      24 -36.8105
 
 
 
 E-fermi :  -1.8800     XC(G=0):  -7.5610     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6619      2.00000
      2     -21.6156      2.00000
      3     -21.0454      2.00000
      4     -21.0096      2.00000
      5     -12.9084      2.00000
      6     -12.7674      2.00000
      7     -12.6161      2.00000
      8     -12.3948      2.00000
      9      -8.9160      2.00000
     10      -8.7165      2.00000
     11      -8.3479      2.00000
     12      -8.3023      2.00000
     13      -7.0217      2.00000
     14      -7.0133      2.00000
     15      -6.6447      2.00000
     16      -6.6221      2.00000
     17      -6.5421      2.00000
     18      -6.5229      2.00000
     19      -6.0579      2.00000
     20      -5.8778      2.00000
     21      -4.4216      2.00000
     22      -4.4025      2.00000
     23      -3.3861      2.00000
     24      -3.0176      2.00000
     25      -2.9973      2.00000
     26      -2.4040      2.00000
     27      -2.2202      2.00000
     28      -2.1678      2.00000
     29       3.8061      0.00000
     30       4.0103      0.00000
     31       5.1623      0.00000
     32       5.2467      0.00000
     33       6.1638      0.00000
     34       7.3906      0.00000
     35       7.6412      0.00000
     36       7.7334      0.00000
     37       7.7405      0.00000
     38       7.9261      0.00000
     39       8.1773      0.00000
     40       8.7415      0.00000
     41       8.8971      0.00000
     42       9.0395      0.00000
     43       9.2602      0.00000
     44       9.3113      0.00000
     45       9.5312      0.00000
     46      10.2393      0.00000
     47      10.5071      0.00000
     48      10.7119      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6373      2.00000
      2     -21.6139      2.00000
      3     -21.0355      2.00000
      4     -21.0177      2.00000
      5     -12.8818      2.00000
      6     -12.8141      2.00000
      7     -12.7267      2.00000
      8     -12.6275      2.00000
      9      -8.8373      2.00000
     10      -8.7440      2.00000
     11      -8.1677      2.00000
     12      -8.0247      2.00000
     13      -7.1245      2.00000
     14      -7.0201      2.00000
     15      -6.8190      2.00000
     16      -6.5030      2.00000
     17      -6.4370      2.00000
     18      -6.3184      2.00000
     19      -6.1753      2.00000
     20      -6.1065      2.00000
     21      -4.4178      2.00000
     22      -4.4045      2.00000
     23      -3.1594      2.00000
     24      -2.9919      2.00000
     25      -2.6892      2.00000
     26      -2.3075      2.00000
     27      -2.2513      2.00000
     28      -2.1157      2.00000
     29       3.5462      0.00000
     30       4.0302      0.00000
     31       4.8298      0.00000
     32       5.4772      0.00000
     33       5.9508      0.00000
     34       6.0913      0.00000
     35       6.5759      0.00000
     36       7.5524      0.00000
     37       7.8281      0.00000
     38       7.9784      0.00000
     39       8.4239      0.00000
     40       8.7883      0.00000
     41       8.8869      0.00000
     42       9.2117      0.00000
     43       9.4907      0.00000
     44       9.6748      0.00000
     45       9.7895      0.00000
     46       9.9235      0.00000
     47      10.3571      0.00000
     48      10.4819      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5047      2.00000
      2     -21.4749      2.00000
      3     -21.1895      2.00000
      4     -21.1786      2.00000
      5     -12.7680      2.00000
      6     -12.7340      2.00000
      7     -12.6711      2.00000
      8     -12.5076      2.00000
      9      -8.8710      2.00000
     10      -8.5690      2.00000
     11      -8.5632      2.00000
     12      -8.4124      2.00000
     13      -7.0255      2.00000
     14      -6.9955      2.00000
     15      -6.6559      2.00000
     16      -6.5872      2.00000
     17      -6.5816      2.00000
     18      -6.4696      2.00000
     19      -5.9948      2.00000
     20      -5.8897      2.00000
     21      -4.4894      2.00000
     22      -4.1321      2.00000
     23      -3.9209      2.00000
     24      -3.3868      2.00000
     25      -2.6348      2.00000
     26      -2.5879      2.00000
     27      -2.2849      2.00000
     28      -2.0670      2.00000
     29       4.5437      0.00000
     30       5.0614      0.00000
     31       5.5165      0.00000
     32       6.0698      0.00000
     33       6.5908      0.00000
     34       6.8007      0.00000
     35       6.9164      0.00000
     36       7.4090      0.00000
     37       7.7658      0.00000
     38       7.9834      0.00000
     39       8.5356      0.00000
     40       8.7882      0.00000
     41       8.8088      0.00000
     42       8.8391      0.00000
     43       8.9511      0.00000
     44       9.5547      0.00000
     45       9.7508      0.00000
     46      10.2932      0.00000
     47      10.6370      0.00000
     48      10.6557      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4868      2.00000
      2     -21.4718      2.00000
      3     -21.1822      2.00000
      4     -21.1768      2.00000
      5     -12.8098      2.00000
      6     -12.7955      2.00000
      7     -12.7692      2.00000
      8     -12.6675      2.00000
      9      -8.7145      2.00000
     10      -8.6067      2.00000
     11      -8.3166      2.00000
     12      -8.2297      2.00000
     13      -7.0763      2.00000
     14      -7.0170      2.00000
     15      -6.8808      2.00000
     16      -6.6278      2.00000
     17      -6.4439      2.00000
     18      -6.3630      2.00000
     19      -6.1084      2.00000
     20      -6.0908      2.00000
     21      -4.3149      2.00000
     22      -4.1569      2.00000
     23      -3.6282      2.00000
     24      -3.4556      2.00000
     25      -2.4892      2.00000
     26      -2.3559      2.00000
     27      -2.2202      2.00000
     28      -2.0506      2.00000
     29       4.4786      0.00000
     30       4.8629      0.00000
     31       5.5312      0.00000
     32       5.7330      0.00000
     33       5.9462      0.00000
     34       6.2974      0.00000
     35       6.6121      0.00000
     36       6.9536      0.00000
     37       7.7960      0.00000
     38       7.9636      0.00000
     39       8.0985      0.00000
     40       8.6680      0.00000
     41       8.8922      0.00000
     42       9.1917      0.00000
     43       9.3942      0.00000
     44       9.5231      0.00000
     45       9.8380      0.00000
     46      10.0789      0.00000
     47      10.4217      0.00000
     48      10.6326      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6395      2.00000
      2     -21.6395      2.00000
      3     -21.0267      2.00000
      4     -21.0267      2.00000
      5     -12.8626      2.00000
      6     -12.8626      2.00000
      7     -12.4806      2.00000
      8     -12.4806      2.00000
      9      -8.8266      2.00000
     10      -8.8266      2.00000
     11      -8.3146      2.00000
     12      -8.3146      2.00000
     13      -7.0266      2.00000
     14      -7.0266      2.00000
     15      -6.6169      2.00000
     16      -6.6169      2.00000
     17      -6.5260      2.00000
     18      -6.5259      2.00000
     19      -5.9912      2.00000
     20      -5.9912      2.00000
     21      -4.4151      2.00000
     22      -4.4151      2.00000
     23      -3.2494      2.00000
     24      -3.2494      2.00000
     25      -2.6490      2.00000
     26      -2.6490      2.00000
     27      -2.1908      2.00000
     28      -2.1908      2.00000
     29       3.9439      0.00000
     30       3.9439      0.00000
     31       5.2349      0.00000
     32       5.2349      0.00000
     33       6.6473      0.00000
     34       6.6473      0.00000
     35       7.4615      0.00000
     36       7.4615      0.00000
     37       8.0554      0.00000
     38       8.0554      0.00000
     39       8.5062      0.00000
     40       8.5062      0.00000
     41       8.9066      0.00000
     42       8.9066      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7033      0.00000
     46       9.7033      0.00000
     47      10.7254      0.00000
     48      10.7431      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6258      2.00000
      2     -21.6258      2.00000
      3     -21.0265      2.00000
      4     -21.0265      2.00000
      5     -12.8577      2.00000
      6     -12.8577      2.00000
      7     -12.6673      2.00000
      8     -12.6673      2.00000
      9      -8.7952      2.00000
     10      -8.7952      2.00000
     11      -8.0905      2.00000
     12      -8.0905      2.00000
     13      -7.0909      2.00000
     14      -7.0909      2.00000
     15      -6.6539      2.00000
     16      -6.6539      2.00000
     17      -6.3782      2.00000
     18      -6.3782      2.00000
     19      -6.1357      2.00000
     20      -6.1357      2.00000
     21      -4.4083      2.00000
     22      -4.4083      2.00000
     23      -3.0816      2.00000
     24      -3.0816      2.00000
     25      -2.5061      2.00000
     26      -2.5061      2.00000
     27      -2.1741      2.00000
     28      -2.1741      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       7.7951      0.00000
     38       7.7951      0.00000
     39       8.5594      0.00000
     40       8.5594      0.00000
     41       9.1751      0.00000
     42       9.1751      0.00000
     43       9.3005      0.00000
     44       9.3005      0.00000
     45       9.6877      0.00000
     46       9.6877      0.00000
     47      10.4950      0.00000
     48      10.4980      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4902      2.00000
      2     -21.4902      2.00000
      3     -21.1837      2.00000
      4     -21.1837      2.00000
      5     -12.7657      2.00000
      6     -12.7657      2.00000
      7     -12.5751      2.00000
      8     -12.5751      2.00000
      9      -8.7555      2.00000
     10      -8.7555      2.00000
     11      -8.4559      2.00000
     12      -8.4559      2.00000
     13      -6.9981      2.00000
     14      -6.9981      2.00000
     15      -6.6351      2.00000
     16      -6.6351      2.00000
     17      -6.5179      2.00000
     18      -6.5179      2.00000
     19      -5.9468      2.00000
     20      -5.9468      2.00000
     21      -4.3694      2.00000
     22      -4.3694      2.00000
     23      -3.6099      2.00000
     24      -3.6099      2.00000
     25      -2.6156      2.00000
     26      -2.6156      2.00000
     27      -2.1539      2.00000
     28      -2.1539      2.00000
     29       4.8033      0.00000
     30       4.8033      0.00000
     31       5.9612      0.00000
     32       5.9612      0.00000
     33       6.4688      0.00000
     34       6.4688      0.00000
     35       7.1397      0.00000
     36       7.1397      0.00000
     37       7.7803      0.00000
     38       7.7803      0.00000
     39       8.5526      0.00000
     40       8.5526      0.00000
     41       8.8026      0.00000
     42       8.8026      0.00000
     43       9.5554      0.00000
     44       9.5554      0.00000
     45      10.0264      0.00000
     46      10.0264      0.00000
     47      10.5678      0.00000
     48      10.5767      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4793      2.00000
      2     -21.4793      2.00000
      3     -21.1795      2.00000
      4     -21.1795      2.00000
      5     -12.8076      2.00000
      6     -12.8076      2.00000
      7     -12.7142      2.00000
      8     -12.7142      2.00000
      9      -8.6421      2.00000
     10      -8.6421      2.00000
     11      -8.2967      2.00000
     12      -8.2967      2.00000
     13      -7.0148      2.00000
     14      -7.0148      2.00000
     15      -6.8099      2.00000
     16      -6.8099      2.00000
     17      -6.3620      2.00000
     18      -6.3620      2.00000
     19      -6.1181      2.00000
     20      -6.1181      2.00000
     21      -4.2394      2.00000
     22      -4.2394      2.00000
     23      -3.5373      2.00000
     24      -3.5373      2.00000
     25      -2.4021      2.00000
     26      -2.4021      2.00000
     27      -2.1515      2.00000
     28      -2.1515      2.00000
     29       4.7390      0.00000
     30       4.7390      0.00000
     31       5.6161      0.00000
     32       5.6161      0.00000
     33       6.1540      0.00000
     34       6.1540      0.00000
     35       6.6849      0.00000
     36       6.6849      0.00000
     37       7.6071      0.00000
     38       7.6071      0.00000
     39       8.3855      0.00000
     40       8.3855      0.00000
     41       9.1005      0.00000
     42       9.1005      0.00000
     43       9.6155      0.00000
     44       9.6155      0.00000
     45      10.0930      0.00000
     46      10.0931      0.00000
     47      10.2809      0.00000
     48      10.2810      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
 10.546  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.113  -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  -0.113  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.587
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.110  -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
  1.413   0.041   0.210   0.019  -0.046  -0.112   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.041   0.002   0.007  -0.002  -0.002  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.210   0.007   0.034   0.002   0.017   0.024  -0.000   0.001   0.002  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.002   0.002   1.207   0.009   0.021   0.040  -0.001  -0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.046  -0.002   0.017   0.009   1.147  -0.135  -0.001   0.041  -0.001  -0.000   0.021  -0.000  -0.007   0.005   0.001  -0.012
 -0.112  -0.002   0.024   0.021  -0.135   0.941  -0.000  -0.001   0.040  -0.000  -0.000   0.021  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.000   0.002  -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   0.001  -0.000   0.021  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.021  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.012   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   0.002   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   0.005   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.031  -0.004   0.005   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.030   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.002  -0.001  -0.030  -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    0.0430: real time    0.0428
    FORLOC:  cpu time    0.0070: real time    0.0074
    FORNL :  cpu time    0.2340: real time    0.2339
    STRESS:  cpu time    0.6889: real time    0.6870
    FORCOR:  cpu time    0.0360: real time    0.0370
    FORHAR:  cpu time    0.0130: real time    0.0128
    MIXING:  cpu time    0.0020: real time    0.0022
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.51993   427.85705   333.92319     0.00000    -0.00000    -0.00000
  E(xc)    -238.94435  -239.03323  -239.77042    -0.00000     0.00000    -0.00000
  Local    -998.30707  -817.39617  -584.67799    -0.00001     0.00003     0.00002
  n-local  -202.82193  -216.29679  -217.98382    -0.04640    -0.00001    -0.00000
  augment     8.30860     9.10615     9.67246    -0.00000     0.00000    -0.00000
  Kinetic  1155.48994  1176.61450  1203.91113     0.16107     0.00002     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31395     2.90400     5.72600     0.00000     0.00000     0.00000
  in kB      74.41546    23.20201    45.74894     0.00000     0.00000     0.00000
  external pressure =       47.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.996E+01 -.185E+01 0.409E+01   0.894E-03 -.216E-03 0.355E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.996E+01 0.185E+01 0.409E+01   -.894E-03 0.216E-03 0.355E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.996E+01 -.185E+01 -.409E+01   -.894E-03 -.216E-03 -.355E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.996E+01 0.185E+01 -.409E+01   0.894E-03 0.216E-03 -.355E-03
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   -.189E-04 -.327E-03 -.249E-03
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   0.189E-04 0.327E-03 -.248E-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   0.189E-04 -.327E-03 0.248E-03
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   -.189E-04 0.327E-03 0.249E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.518E-04 -.189E-03 -.112E-03
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.518E-04 0.189E-03 -.112E-03
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.518E-04 -.189E-03 0.112E-03
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.518E-04 0.189E-03 0.112E-03
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   0.551E-04 0.366E-04 0.512E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   -.551E-04 -.366E-04 0.512E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   -.551E-04 0.366E-04 -.512E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   0.551E-04 -.366E-04 -.511E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.691E-04 -.173E-04 -.136E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.691E-04 0.173E-04 -.136E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.692E-04 -.173E-04 0.136E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.691E-04 0.173E-04 0.136E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.343E-01 -.460E+01 0.405E+01   0.358E-04 -.464E-04 0.468E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.343E-01 0.460E+01 0.405E+01   -.359E-04 0.464E-04 0.468E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.343E-01 -.460E+01 -.405E+01   -.358E-04 -.464E-04 -.468E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.343E-01 0.460E+01 -.405E+01   0.358E-04 0.464E-04 -.468E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   0.000E+00 -.888E-15 0.178E-14   0.765E-07 0.124E-07 -.736E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.669477     -0.981795     -0.561580
      1.53639      2.28621      5.36903        -0.669477      0.981795     -0.561580
      3.97279      0.03434      3.49807        -0.669477     -0.981795      0.561580
      3.33641      4.60676      7.93162         0.669477      0.981795      0.561580
      2.16840      2.20452      1.52603         1.209088      0.231997      0.864520
      0.26800      2.43658      5.95958        -1.209088     -0.231997      0.864520
      2.70440      4.52507      2.90752        -1.209088      0.231997     -0.864520
      4.60480      0.11603      7.34107         1.209088     -0.231997     -0.864520
      2.40716      3.03203      2.05362        -0.269363     -0.294768     -0.298276
      0.02924      1.60907      6.48717         0.269363      0.294768     -0.298276
      2.46564      0.71148      2.37993         0.269363     -0.294768      0.298276
      4.84356      3.92962      6.81348        -0.269363      0.294768      0.298276
      0.73287      1.45081      0.35202        -0.196885     -0.252155     -0.186469
      1.70353      3.19029      4.78557         0.196885      0.252155     -0.186469
      4.13993      3.77136      4.08153         0.196885     -0.252155      0.186469
      3.16927      0.86974      8.51508        -0.196885      0.252155      0.186469
      0.14082      2.42126      1.66879        -1.162437      0.325255      0.877464
      2.29558      2.21984      6.10234         1.162437     -0.325255      0.877464
      4.73198      0.10071      2.76476         1.162437      0.325255     -0.877464
      2.57722      4.54039      7.19831        -1.162437     -0.325255     -0.877464
      0.89513      3.16894      0.24385        -0.221562      0.984224     -0.530477
      1.54127      1.47216      4.67739         0.221562     -0.984224     -0.530477
      3.97767      0.84839      4.18970         0.221562      0.984224      0.530477
      3.33153      3.79271      8.62325        -0.221562     -0.984224      0.530477
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.19109997 eV

  energy  without entropy=     -122.19109997  energy(sigma->0) =     -122.19109997
 


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


    POTLOK:  cpu time    0.4129: real time    0.4131


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


 writing wavefunctions
     LOOP+:  cpu time   27.7008: real time   27.7176
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    53328. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5425. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   wavefun   :       6537. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       30.430
                            User time (sec):       28.441
                          System time (sec):        1.990
                         Elapsed time (sec):       30.604
  
                   Maximum memory used (kb):       76008.
                   Average memory used (kb):           0.
  
                          Minor page faults:        18758
                          Major page faults:            0
                 Voluntary context switches:          468
 
 PROFILE, used timers:     159
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           30.605920                                1   1
    2      brgrid                                0.000597                              1   2
    3      fft3d_mpi                             0.161125                            159   2
    4        fftbas_plan_mpi                       0.147966                          159   3
    5          dfftw_execute                         0.051533                        477   4
    6          map_backward                          0.041588                        144   4
    7            map_gather                            0.008217                       72   5
    8            map_scatter                           0.010177                       72   5
    9          map_forward                           0.049804                        174   4
   10            map_gather                            0.011293                       99   5
   11            map_scatter                           0.007648                       99   5
   12      rspher_all                            0.011522                              2   2
   13      setdij_                               0.012907                             13   2
   14      phaser                                0.012652                              8   2
   15      rpro_isp                              0.056986                              8   2
   16        fftwav_mpi                            0.041492                           24   3
   17          fftwav                                0.041465                         24   4
   18            fft3d                                 0.031322                       24   5
   19        rpromu                                0.015388                            8   3
   20          crrexp_mul_wave                       0.006841                        576   4
   21          gemm                                  0.008038                        192   4
   22      orthch                                0.019797                              1   2
   23        overl                                 0.000239                            8   3
   24        redis_proj                            0.001957                           24   3
   25        redis_pw                              0.007963                           16   3
   26        orth1                                 0.004353                           16   3
   27        lincom                                0.004096                            8   3
   28      redis_pw_over_bands                   0.000001                              1   2
   29      set_dd_paw                            4.541462                             12   2
   30        set_rsgf_all                          0.000008                           12   3
   31      eddav                                19.280709                             15   2
   32        phaser                                0.186275                          120   3
   33        redis_proj                            0.363047                         5396   3
   34        redis_pw                              0.879872                         4287   3
   35        w1_copy                               0.199471                         4407   3
   36        fftwav_mpi                            4.900196                         2578   3
   37          fftwav                                4.897546                       2578   4
   38            fft3d                                 3.083605                     2578   5
   39        eccp                                  0.165505                          360   3
   40        truncate_high_frequency_w1            0.000361                         1829   3
   41        setup_precond                         0.073782                          360   3
   42        hamiltmu                              6.613337                         1469   3
   43          vhamil                                1.812973                       1469   4
   44          raccmu_                               2.670035                       1469   4
   45            overl1                                0.136846                     1469   5
   46            racc0                                 2.523885                     1469   5
   47              crrexp_mul_work_add                   0.931278                  35256   6
   48          kinhamil                              2.099545                       1469   4
   49            fftext_mpi                            1.982574                     1469   5
   50              fft3d_mpi                             1.884176                   1469   6
   51                fft3d                                 1.882142                 1469   7
   52        overl                                 0.050413                         2578   3
   53        orth1                                 1.104826                         4407   3
   54        apply_precond                         0.060061                         1109   3
   55        w1_projall                            1.826778                         1109   3
   56          rpro1                                 1.824614                       1109   4
   57            crrexp_mul_wave                       0.533174                    26616   5
   58        pdssyex_zheevx                        0.188597                          120   3
   59        lincom                                0.095270                          120   3
   60      set_charge                            0.427469                             10   2
   61        soft_charge                           0.317806                           10   3
   62          fftwav_mpi                            0.235438                        160   4
   63            fftwav                                0.235333                      160   5
   64              fft3d                                 0.199418                    160   6
   65          pw_charge                             0.037866                        160   4
   66          fft3d_mpi                             0.013678                         10   4
   67            fftbas_plan_mpi                       0.009202                       10   5
   68              dfftw_execute                         0.002713                     30   6
   69              map_backward                          0.006176                     20   6
   70                map_gather                            0.001605                   20   7
   71                map_scatter                           0.000280                   20   7
   72        depsum                                0.004936                           10   3
   73        fft3d_mpi                             0.011213                           10   3
   74          fftbas_plan_mpi                       0.010857                         10   4
   75            dfftw_execute                         0.003200                       30   5
   76            map_backward                          0.007261                       20   5
   77              map_gather                            0.002008                     10   6
   78              map_scatter                           0.001445                     10   6
   79      brmix                                 0.014842                             10   2
   80        brpre                                 0.000270                           10   3
   81        setg0                                 0.005970                           11   3
   82        broyd                                 0.005085                           10   3
   83          brsav                                 0.000192                         96   4
   84          brget                                 0.000615                        309   4
   85      force_and_stress                      1.401000                              1   2
   86        set_charge                            0.042550                            1   3
   87          soft_charge                           0.031624                          1   4
   88            fftwav_mpi                            0.023499                       16   5
   89              fftwav                                0.023481                     16   6
   90                fft3d                                 0.020130                   16   7
   91            pw_charge                             0.003883                       16   5
   92            fft3d_mpi                             0.001345                        1   5
   93              fftbas_plan_mpi                       0.000915                      1   6
   94                dfftw_execute                         0.000278                    3   7
   95                map_backward                          0.000608                    2   7
   96                  map_gather                            0.000162                  2   8
   97                  map_scatter                           0.000027                  2   8
   98          depsum                                0.000477                          1   4
   99          fft3d_mpi                             0.001065                          1   4
  100            fftbas_plan_mpi                       0.001020                        1   5
  101              dfftw_execute                         0.000322                      3   6
  102              map_backward                          0.000660                      2   6
  103                map_gather                            0.000158                    1   7
  104                map_scatter                           0.000142                    1   7
  105        forloc                                0.007350                            1   3
  106        fornlr                                0.228604                            1   3
  107          rspher_all                            0.027270                          3   4
  108          phaser                                0.037463                         24   4
  109          rpro_isp                              0.156123                         24   4
  110            fftwav_mpi                            0.114031                       72   5
  111              fftwav                                0.113973                     72   6
  112                fft3d                                 0.090848                   72   7
  113            rpromu                                0.041845                       24   5
  114              crrexp_mul_wave                       0.018025                   1728   6
  115              gemm                                  0.022484                    576   6
  116        fordep                                0.005221                            1   3
  117          setdij_                               0.005136                          6   4
  118        setdij_                               0.016640                           20   3
  119        set_dd_paw                            0.374577                            1   3
  120          set_rsgf_all                          0.000000                          1   4
  121        strkin                                0.002150                            1   3
  122        strelo                                0.004246                            1   3
  123        strnlr                                0.664554                            1   3
  124          rspher_all                            0.075481                          9   4
  125          phaser                                0.111749                         72   4
  126          rpro_isp                              0.459600                         72   4
  127            fftwav_mpi                            0.344074                      216   5
  128              fftwav                                0.343888                    216   6
  129                fft3d                                 0.274179                  216   7
  130            rpromu                                0.114753                       72   5
  131              crrexp_mul_wave                       0.046576                   5184   6
  132              gemm                                  0.064344                   1728   6
  133        fft3d_mpi                             0.010347                           11   3
  134          fftbas_plan_mpi                       0.009936                         11   4
  135            dfftw_execute                         0.003617                       33   5
  136            map_forward                           0.002523                       10   5
  137              map_gather                            0.000615                      5   6
  138              map_scatter                           0.000383                      5   6
  139            map_backward                          0.003432                       12   5
  140              map_gather                            0.000663                      6   6
  141              map_scatter                           0.000845                      6   6
  142        forhar                                0.010814                            2   3
  143        strehar                               0.003685                            1   3
  144        chggra                                0.005158                            1   3
  145          fft3d_mpi                             0.002813                          3   4
  146            fftbas_plan_mpi                       0.002703                        3   5
  147              dfftw_execute                         0.000963                      9   6
  148              map_forward                           0.001147                      4   6
  149                map_gather                            0.000344                    2   7
  150                map_scatter                           0.000157                    2   7
  151              map_backward                          0.000489                      2   6
  152                map_gather                            0.000056                    1   7
  153                map_scatter                           0.000139                    1   7
  154        brmix                                 0.002178                            1   3
  155          brpre                                 0.000026                          1   4
  156          setg0                                 0.000595                          1   4
  157          broyd                                 0.001089                          1   4
  158            brsav                                 0.000041                       16   5
  159            brget                                 0.000114                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                   5.581643        4535
 set_dd_paw                              4.916031          13
 total_time                              4.664851           1
 eddav                                   2.572917          15
 fftwav                                  1.956186        3066
 vhamil                                  1.812973        1469
 racc0                                   1.592607        1469
 rpro1                                   1.291440        1109
 orth1                                   1.109179        4423
 crrexp_mul_work_add                     0.931278       35256
 redis_pw                                0.887835        4303
 crrexp_mul_wave                         0.604616       34104
 redis_proj                              0.365004        5420
 phaser                                  0.348138         224
 w1_copy                                 0.199471        4407
 pdssyex_zheevx                          0.188597         120
 eccp                                    0.165505         360
 overl1                                  0.136846        1469
 kinhamil                                0.116971        1469
 rspher_all                              0.114273          14
 set_charge                              0.102897          11
 lincom                                  0.099366         128
 fftext_mpi                              0.098398        1469
 gemm                                    0.094865        2496
 setup_precond                           0.073782         360
 dfftw_execute                           0.062626         585
 apply_precond                           0.060061        1109
 overl                                   0.050652        2586
 pw_charge                               0.041749         176
 setdij_                                 0.034682          39
 map_backward                            0.034291         202
 soft_charge                             0.033720          11
 map_forward                             0.033033         188
 hamiltmu                                0.030785        1469
 map_gather                              0.025120         218
 force_and_stress                        0.022926           1
 map_scatter                             0.021244         218
 fft3d_mpi                               0.021021        1664
 strnlr                                  0.017725           1
 forhar                                  0.010814           2
 raccmu_                                 0.009304        1469
 fornlr                                  0.007749           1
 forloc                                  0.007350           1
 setg0                                   0.006565          12
 fftbas_plan_mpi                         0.006285         195
 rpromu                                  0.005679         104
 depsum                                  0.005413          11
 broyd                                   0.005212          11
 strelo                                  0.004246           1
 brmix                                   0.003985          11
 strehar                                 0.003685           1
 fftwav_mpi                              0.003043        3066
 chggra                                  0.002345           1
 w1_projall                              0.002164        1109
 strkin                                  0.002150           1
 orthch                                  0.001189           1
 rpro_isp                                0.001126         104
 brget                                   0.000729         368
 brgrid                                  0.000597           1
 truncate_high_frequency_w1              0.000361        1829
 brpre                                   0.000296          11
 brsav                                   0.000233         112
 fordep                                  0.000085           1
 set_rsgf_all                            0.000008          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
  summed up times    30.6059198379517     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             30.605920           1
 eddav                                  19.280709          15
 hamiltmu                                6.613337        1469
 fftwav_mpi                              5.658730        3066
 fftwav                                  5.655687        3066
 fft3d                                   5.581643        4535
 set_dd_paw                              4.916039          13
 raccmu_                                 2.670035        1469
 racc0                                   2.523885        1469
 kinhamil                                2.099545        1469
 fft3d_mpi                               2.085763        1664
 fftext_mpi                              1.982574        1469
 w1_projall                              1.826778        1109
 rpro1                                   1.824614        1109
 vhamil                                  1.812973        1469
 force_and_stress                        1.401000           1
 orth1                                   1.109179        4423
 crrexp_mul_work_add                     0.931278       35256
 redis_pw                                0.887835        4303
 rpro_isp                                0.672709         104
 strnlr                                  0.664554           1
 crrexp_mul_wave                         0.604616       34104
 set_charge                              0.470018          11
 redis_proj                              0.365004        5420
 soft_charge                             0.349431          11
 phaser                                  0.348138         224
 fornlr                                  0.228604           1
 w1_copy                                 0.199471        4407
 pdssyex_zheevx                          0.188597         120
 fftbas_plan_mpi                         0.182599         195
 rpromu                                  0.171986         104
 eccp                                    0.165505         360
 overl1                                  0.136846        1469
 rspher_all                              0.114273          14
 lincom                                  0.099366         128
 gemm                                    0.094865        2496
 setup_precond                           0.073782         360
 dfftw_execute                           0.062626         585
 map_backward                            0.060215         202
 apply_precond                           0.060061        1109
 map_forward                             0.053474         188
 overl                                   0.050652        2586
 pw_charge                               0.041749         176
 setdij_                                 0.034682          39
 map_gather                              0.025120         218
 map_scatter                             0.021244         218
 orthch                                  0.019797           1
 brmix                                   0.017020          11
 forhar                                  0.010814           2
 forloc                                  0.007350           1
 setg0                                   0.006565          12
 broyd                                   0.006174          11
 depsum                                  0.005413          11
 fordep                                  0.005221           1
 chggra                                  0.005158           1
 strelo                                  0.004246           1
 strehar                                 0.003685           1
 strkin                                  0.002150           1
 brget                                   0.000729         368
 brgrid                                  0.000597           1
 truncate_high_frequency_w1              0.000361        1829
 brpre                                   0.000296          11
 brsav                                   0.000233         112
 set_rsgf_all                            0.000008          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
 
Profiling took   0.030375  0.018232  0.003898  0.003852 seconds
Profiling took   0.024769 seconds
