 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.24  04:05:15
 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] = [ 12.31, 24.97] = [ 42.46,174.58] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.313     6.079    0.28E-04    0.22E-05    0.42E-07
   0      9    12.313     8.448    0.12E-03    0.12E-03    0.33E-06
   0      9    12.313    88.353    0.25E-03    0.43E-03    0.11E-05
   1      8    12.313     2.481    0.31E-04    0.78E-04    0.11E-06
   1      8    12.313     1.887    0.92E-04    0.10E-03    0.42E-06
   1      8    12.313     0.936    0.24E-03    0.14E-02    0.23E-05
   2      8    12.313     1.845    0.48E-04    0.68E-04    0.24E-06
   2      8    12.313     2.266    0.11E-03    0.98E-04    0.39E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 12.31, 24.97] = [ 42.46,174.58] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.313     6.557    0.16E-03    0.24E-03    0.20E-05
   0     10    12.313     2.017    0.33E-03    0.50E-03    0.43E-05
   0     10    12.313     0.430    0.11E-03    0.20E-03    0.21E-05
   1     10    12.313     1.858    0.90E-04    0.30E-03    0.88E-06
   1     10    12.313     1.158    0.10E-03    0.29E-03    0.53E-06
   1     10    12.313     0.467    0.28E-03    0.99E-03    0.37E-05
   2      9    12.313     2.545    0.54E-04    0.62E-04    0.96E-06
   2      9    12.313     2.509    0.40E-04    0.49E-04    0.75E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 47.24
 optimisation between [QCUT,QGAM] = [ 12.28, 25.04] = [ 42.25,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.283    34.671    0.14E-03    0.92E-04    0.84E-06
   0     10    12.283    17.046    0.14E-03    0.90E-04    0.83E-06
   1      9    12.283     3.390    0.27E-03    0.60E-03    0.13E-05
   1      9    12.283     3.373    0.22E-03    0.50E-03    0.11E-05
   2      9    12.283     1.921    0.26E-03    0.11E-02    0.95E-06
  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0905 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.6532 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0162 (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 =  45360
   max r-space proj   IRMAX =   2360   max aug-charges    IRDMAX=   1561
   dimension x,y,z NGX =    30 NGY =   28 NGZ =   54
   dimension x,y,z NGXF=    60 NGYF=   56 NGZF=  108
   support grid    NGXF=    60 NGYF=   56 NGZF=  108
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.24, 10.03, 10.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.47, 20.06, 20.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   28 NGZ =   53
 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  =  600.0 eV  44.10 Ry    6.64 a.u.   9.73  9.27 17.71*2*pi/ulx,y,z
   ENINI  =  600.0     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  :      600.00
  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:    6715
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    6686
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    6694
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    6681
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    6704
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    6700
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    6702
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    6690

 maximum and minimum number of plane-waves per node :      6715     6681

 maximum number of plane-waves:      6715
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   17
   IXMIN=  -10   IYMIN=   -9   IZMIN=  -18

 WARNING: aliasing errors must be expected set NGX to  40 to avoid them
 WARNING: aliasing errors must be expected set NGY to  38 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  72 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    45021. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       7344. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   wavefun   :       2727. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 35
  (NGX  = 60   NGY  = 56   NGZ  =108)
  gives a total of  12635 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         2247
 Maximum index for augmentation-charges          142 (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    0.0150: real time    0.0185
    SETDIJ:  cpu time    0.3799: real time    0.3784
     EDDAV:  cpu time    0.5319: real time    0.5322
       DOS:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.9279: real time    0.9296

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.3400902E+03  (-0.2788593E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00029337
  eigenvalues    EBANDS =      -182.25827351
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       340.09020960 eV

  energy without entropy =      340.09050297  energy(sigma->0) =      340.09035628


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




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


     EDDAV:  cpu time    0.8009: real time    0.8030
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8009: real time    0.8032

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4142200E+03  (-0.3937867E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -596.47852862
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -74.12975215 eV

  energy without entropy =      -74.12975215  energy(sigma->0) =      -74.12975215


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




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


     EDDAV:  cpu time    0.6759: real time    0.6779
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6759: real time    0.6781

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5447886E+02  (-0.5385441E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -650.95739099
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.60861451 eV

  energy without entropy =     -128.60861451  energy(sigma->0) =     -128.60861451


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




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


     EDDAV:  cpu time    0.7989: real time    0.8002
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7989: real time    0.8004

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2125669E+01  (-0.2123446E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.08306026
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.73428379 eV

  energy without entropy =     -130.73428379  energy(sigma->0) =     -130.73428379


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




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


     EDDAV:  cpu time    0.6809: real time    0.6824
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0155
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6979: real time    0.6988

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1370655E-01  (-0.1369721E-01)
 number of electron      56.0000041 magnetization 
 augmentation part        0.5287845 magnetization 

 Broyden mixing:
  rms(total) = 0.19447E+01    rms(broyden)= 0.19408E+01
  rms(prec ) = 0.26495E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.09676681
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.74799034 eV

  energy without entropy =     -130.74799034  energy(sigma->0) =     -130.74799034


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




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


    POTLOK:  cpu time    0.0140: real time    0.0166
    SETDIJ:  cpu time    0.3799: real time    0.3800
     EDDAV:  cpu time    0.7289: real time    0.7282
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0151
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.1388: real time    1.1408

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.9185175E+01  (-0.1428942E+01)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4134446 magnetization 

 Broyden mixing:
  rms(total) = 0.90910E+00    rms(broyden)= 0.90883E+00
  rms(prec ) = 0.11657E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4133
  1.4133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1161.37415536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.26932716
  PAW double counting   =      2195.78707577    -2179.50312333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.15924774
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.56281548 eV

  energy without entropy =     -121.56281548  energy(sigma->0) =     -121.56281548


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




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


    POTLOK:  cpu time    0.0150: real time    0.0166
    SETDIJ:  cpu time    0.3959: real time    0.3948
     EDDAV:  cpu time    0.6929: real time    0.6935
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0151
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.1198: real time    1.1209

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1333019E+01  (-0.2377410E+00)
 number of electron      56.0000028 magnetization 
 augmentation part        0.4020607 magnetization 

 Broyden mixing:
  rms(total) = 0.39962E+00    rms(broyden)= 0.39947E+00
  rms(prec ) = 0.48843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7488
  1.2534  2.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1204.06960897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.87720935
  PAW double counting   =      2329.53724171    -2313.16474321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.82720371
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.22979681 eV

  energy without entropy =     -120.22979681  energy(sigma->0) =     -120.22979681


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




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


    POTLOK:  cpu time    0.0160: real time    0.0166
    SETDIJ:  cpu time    0.3789: real time    0.3797
     EDDAV:  cpu time    0.7009: real time    0.6998
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0151
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.1118: real time    1.1122

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1436730E+00  (-0.4144698E-01)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4133162 magnetization 

 Broyden mixing:
  rms(total) = 0.64739E-01    rms(broyden)= 0.64697E-01
  rms(prec ) = 0.86345E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6222
  2.3102  1.2783  1.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.15421829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.66128716
  PAW double counting   =      2359.47619238    -2342.87687969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.60981340
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.08612383 eV

  energy without entropy =     -120.08612383  energy(sigma->0) =     -120.08612383


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




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


    POTLOK:  cpu time    0.0150: real time    0.0165
    SETDIJ:  cpu time    0.3949: real time    0.3951
     EDDAV:  cpu time    0.6949: real time    0.6936
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0151
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.1208: real time    1.1212

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5416999E-02  (-0.3518950E-02)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4127770 magnetization 

 Broyden mixing:
  rms(total) = 0.25131E-01    rms(broyden)= 0.25119E-01
  rms(prec ) = 0.31110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  2.5172  1.1939  1.1939  1.9399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.03502759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.98445540
  PAW double counting   =      2371.32545763    -2354.72492197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.05881231
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09154083 eV

  energy without entropy =     -120.09154083  energy(sigma->0) =     -120.09154083


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




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


    POTLOK:  cpu time    0.0150: real time    0.0165
    SETDIJ:  cpu time    0.3809: real time    0.3796
     EDDAV:  cpu time    0.6919: real time    0.6924
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0151
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.1028: real time    1.1046

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4108657E-02  (-0.8790928E-03)
 number of electron      56.0000029 magnetization 
 augmentation part        0.4123417 magnetization 

 Broyden mixing:
  rms(total) = 0.12870E-01    rms(broyden)= 0.12857E-01
  rms(prec ) = 0.16639E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6312
  2.5088  1.9411  1.4173  1.4173  0.8715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.04715147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08742973
  PAW double counting   =      2377.19033047    -2360.58741318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.15615306
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09564948 eV

  energy without entropy =     -120.09564948  energy(sigma->0) =     -120.09564948


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




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


    POTLOK:  cpu time    0.0160: real time    0.0166
    SETDIJ:  cpu time    0.3789: real time    0.3798
     EDDAV:  cpu time    0.8099: real time    0.8090
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0152
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.2218: real time    1.2215

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1079196E-03  (-0.1424281E-03)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4136215 magnetization 

 Broyden mixing:
  rms(total) = 0.52866E-02    rms(broyden)= 0.52772E-02
  rms(prec ) = 0.70691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5893
  2.6655  2.3485  1.4341  1.1023  1.1023  0.8834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.70622471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.06769995
  PAW double counting   =      2377.94834861    -2361.34321948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.47966978
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09575740 eV

  energy without entropy =     -120.09575740  energy(sigma->0) =     -120.09575740


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




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


    POTLOK:  cpu time    0.0140: real time    0.0163
    SETDIJ:  cpu time    0.3799: real time    0.3798
     EDDAV:  cpu time    0.6919: real time    0.6913
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0151
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.1018: real time    1.1036

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5569823E-04  (-0.4656645E-04)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4131690 magnetization 

 Broyden mixing:
  rms(total) = 0.13119E-02    rms(broyden)= 0.13083E-02
  rms(prec ) = 0.18220E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5766
  2.7565  2.4239  1.3764  1.3764  0.9122  1.0954  1.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.03859707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08359715
  PAW double counting   =      2379.82402457    -2363.22388420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.15826157
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09581310 eV

  energy without entropy =     -120.09581310  energy(sigma->0) =     -120.09581310


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




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


    POTLOK:  cpu time    0.0150: real time    0.0167
    SETDIJ:  cpu time    0.3809: real time    0.3799
     EDDAV:  cpu time    0.6849: real time    0.6851
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0152
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.0968: real time    1.0980

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1521405E-04  (-0.6455308E-05)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4130456 magnetization 

 Broyden mixing:
  rms(total) = 0.66496E-03    rms(broyden)= 0.66253E-03
  rms(prec ) = 0.84297E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5597
  2.7924  2.3269  1.7309  1.5368  1.1982  0.9524  0.9699  0.9699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.00537233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08211594
  PAW double counting   =      2379.83863482    -2363.23832809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.19018666
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09582832 eV

  energy without entropy =     -120.09582832  energy(sigma->0) =     -120.09582832


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




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


    POTLOK:  cpu time    0.0150: real time    0.0161
    SETDIJ:  cpu time    0.3799: real time    0.3798
     EDDAV:  cpu time    0.7369: real time    0.7361
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0152
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1488: real time    1.1483

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2179392E-05  (-0.4722164E-06)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4130685 magnetization 

 Broyden mixing:
  rms(total) = 0.46049E-03    rms(broyden)= 0.46031E-03
  rms(prec ) = 0.59050E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6005
  2.9348  2.5536  2.0523  1.3228  1.3228  0.9289  1.0653  1.1120  1.1120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.02031068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08379435
  PAW double counting   =      2379.91361411    -2363.31312725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.17710904
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09583049 eV

  energy without entropy =     -120.09583049  energy(sigma->0) =     -120.09583049


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




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


    POTLOK:  cpu time    0.0140: real time    0.0146
    SETDIJ:  cpu time    0.3799: real time    0.3799
     EDDAV:  cpu time    0.6129: real time    0.6116
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0068: real time    1.0063

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3248488E-06  (-0.1764780E-06)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4130685 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.01431694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08311355
  PAW double counting   =      2379.96388288    -2363.36342297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.18239534
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09583082 eV

  energy without entropy =     -120.09583082  energy(sigma->0) =     -120.09583082


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




 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)
       1-109.8550       2-109.8550       3-109.8550       4-109.8550       5-108.9184
       6-108.9184       7-108.9184       8-108.9184       9 -38.2484      10 -38.2484
      11 -38.2484      12 -38.2484      13 -36.5808      14 -36.5808      15 -36.5808
      16 -36.5808      17 -36.9559      18 -36.9559      19 -36.9559      20 -36.9559
      21 -36.8130      22 -36.8130      23 -36.8130      24 -36.8130
 
 
 
 E-fermi :  -1.8103     XC(G=0):  -7.5828     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.8018      2.00000
      2     -21.7566      2.00000
      3     -21.1905      2.00000
      4     -21.1556      2.00000
      5     -12.9288      2.00000
      6     -12.7839      2.00000
      7     -12.6382      2.00000
      8     -12.4156      2.00000
      9      -8.8976      2.00000
     10      -8.6979      2.00000
     11      -8.3295      2.00000
     12      -8.2806      2.00000
     13      -6.9940      2.00000
     14      -6.9929      2.00000
     15      -6.6201      2.00000
     16      -6.6030      2.00000
     17      -6.5130      2.00000
     18      -6.4966      2.00000
     19      -6.0242      2.00000
     20      -5.8507      2.00000
     21      -4.3941      2.00000
     22      -4.3710      2.00000
     23      -3.3565      2.00000
     24      -2.9918      2.00000
     25      -2.9607      2.00000
     26      -2.3626      2.00000
     27      -2.1686      2.00000
     28      -2.1262      2.00000
     29       3.7812      0.00000
     30       3.9828      0.00000
     31       5.1430      0.00000
     32       5.2353      0.00000
     33       6.1702      0.00000
     34       7.3507      0.00000
     35       7.6529      0.00000
     36       7.7383      0.00000
     37       7.7517      0.00000
     38       7.9376      0.00000
     39       8.1819      0.00000
     40       8.7520      0.00000
     41       8.9050      0.00000
     42       9.0581      0.00000
     43       9.2863      0.00000
     44       9.3079      0.00000
     45       9.5445      0.00000
     46      10.2710      0.00000
     47      10.5101      0.00000
     48      10.7499      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7777      2.00000
      2     -21.7554      2.00000
      3     -21.1810      2.00000
      4     -21.1633      2.00000
      5     -12.8990      2.00000
      6     -12.8308      2.00000
      7     -12.7478      2.00000
      8     -12.6479      2.00000
      9      -8.8137      2.00000
     10      -8.7210      2.00000
     11      -8.1394      2.00000
     12      -7.9955      2.00000
     13      -7.1008      2.00000
     14      -6.9952      2.00000
     15      -6.7906      2.00000
     16      -6.4748      2.00000
     17      -6.4089      2.00000
     18      -6.2907      2.00000
     19      -6.1477      2.00000
     20      -6.0777      2.00000
     21      -4.3867      2.00000
     22      -4.3730      2.00000
     23      -3.1300      2.00000
     24      -2.9614      2.00000
     25      -2.6510      2.00000
     26      -2.2613      2.00000
     27      -2.2000      2.00000
     28      -2.0687      2.00000
     29       3.5146      0.00000
     30       3.9980      0.00000
     31       4.8180      0.00000
     32       5.4721      0.00000
     33       5.9232      0.00000
     34       6.0743      0.00000
     35       6.5701      0.00000
     36       7.5592      0.00000
     37       7.8367      0.00000
     38       7.9794      0.00000
     39       8.4151      0.00000
     40       8.7995      0.00000
     41       8.9053      0.00000
     42       9.2336      0.00000
     43       9.4984      0.00000
     44       9.6935      0.00000
     45       9.8070      0.00000
     46       9.9383      0.00000
     47      10.3581      0.00000
     48      10.4942      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.6461      2.00000
      2     -21.6171      2.00000
      3     -21.3339      2.00000
      4     -21.3230      2.00000
      5     -12.7864      2.00000
      6     -12.7510      2.00000
      7     -12.6906      2.00000
      8     -12.5279      2.00000
      9      -8.8521      2.00000
     10      -8.5467      2.00000
     11      -8.5429      2.00000
     12      -8.3936      2.00000
     13      -7.0000      2.00000
     14      -6.9676      2.00000
     15      -6.6312      2.00000
     16      -6.5589      2.00000
     17      -6.5566      2.00000
     18      -6.4423      2.00000
     19      -5.9656      2.00000
     20      -5.8618      2.00000
     21      -4.4638      2.00000
     22      -4.1021      2.00000
     23      -3.8928      2.00000
     24      -3.3621      2.00000
     25      -2.5979      2.00000
     26      -2.5476      2.00000
     27      -2.2332      2.00000
     28      -2.0228      2.00000
     29       4.5221      0.00000
     30       5.0418      0.00000
     31       5.4952      0.00000
     32       6.0675      0.00000
     33       6.6049      0.00000
     34       6.8077      0.00000
     35       6.9294      0.00000
     36       7.4231      0.00000
     37       7.7751      0.00000
     38       7.9719      0.00000
     39       8.5401      0.00000
     40       8.7871      0.00000
     41       8.7925      0.00000
     42       8.8343      0.00000
     43       8.9446      0.00000
     44       9.5541      0.00000
     45       9.7641      0.00000
     46      10.3132      0.00000
     47      10.6531      0.00000
     48      10.6655      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.6285      2.00000
      2     -21.6138      2.00000
      3     -21.3264      2.00000
      4     -21.3211      2.00000
      5     -12.8269      2.00000
      6     -12.8129      2.00000
      7     -12.7882      2.00000
      8     -12.6869      2.00000
      9      -8.6899      2.00000
     10      -8.5849      2.00000
     11      -8.2911      2.00000
     12      -8.2077      2.00000
     13      -7.0512      2.00000
     14      -6.9934      2.00000
     15      -6.8533      2.00000
     16      -6.6003      2.00000
     17      -6.4149      2.00000
     18      -6.3329      2.00000
     19      -6.0784      2.00000
     20      -6.0601      2.00000
     21      -4.2865      2.00000
     22      -4.1266      2.00000
     23      -3.5969      2.00000
     24      -3.4282      2.00000
     25      -2.4463      2.00000
     26      -2.3096      2.00000
     27      -2.1715      2.00000
     28      -2.0023      2.00000
     29       4.4545      0.00000
     30       4.8409      0.00000
     31       5.5169      0.00000
     32       5.7224      0.00000
     33       5.9405      0.00000
     34       6.2914      0.00000
     35       6.6053      0.00000
     36       6.9540      0.00000
     37       7.7982      0.00000
     38       7.9652      0.00000
     39       8.0946      0.00000
     40       8.6740      0.00000
     41       8.8963      0.00000
     42       9.2081      0.00000
     43       9.4019      0.00000
     44       9.5357      0.00000
     45       9.8686      0.00000
     46      10.1252      0.00000
     47      10.4385      0.00000
     48      10.6357      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.7797      2.00000
      2     -21.7797      2.00000
      3     -21.1726      2.00000
      4     -21.1726      2.00000
      5     -12.8809      2.00000
      6     -12.8809      2.00000
      7     -12.5019      2.00000
      8     -12.5019      2.00000
      9      -8.8064      2.00000
     10      -8.8064      2.00000
     11      -8.2900      2.00000
     12      -8.2900      2.00000
     13      -7.0034      2.00000
     14      -7.0034      2.00000
     15      -6.5953      2.00000
     16      -6.5953      2.00000
     17      -6.5005      2.00000
     18      -6.5005      2.00000
     19      -5.9626      2.00000
     20      -5.9626      2.00000
     21      -4.3844      2.00000
     22      -4.3844      2.00000
     23      -3.2162      2.00000
     24      -3.2162      2.00000
     25      -2.6143      2.00000
     26      -2.6143      2.00000
     27      -2.1418      2.00000
     28      -2.1418      2.00000
     29       3.9195      0.00000
     30       3.9195      0.00000
     31       5.2224      0.00000
     32       5.2224      0.00000
     33       6.6361      0.00000
     34       6.6361      0.00000
     35       7.4582      0.00000
     36       7.4582      0.00000
     37       8.0635      0.00000
     38       8.0635      0.00000
     39       8.5226      0.00000
     40       8.5226      0.00000
     41       8.9130      0.00000
     42       8.9130      0.00000
     43       9.1122      0.00000
     44       9.1122      0.00000
     45       9.7161      0.00000
     46       9.7161      0.00000
     47      10.7505      0.00000
     48      10.7510      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.7666      2.00000
      2     -21.7666      2.00000
      3     -21.1722      2.00000
      4     -21.1722      2.00000
      5     -12.8752      2.00000
      6     -12.8752      2.00000
      7     -12.6882      2.00000
      8     -12.6882      2.00000
      9      -8.7742      2.00000
     10      -8.7742      2.00000
     11      -8.0633      2.00000
     12      -8.0633      2.00000
     13      -7.0682      2.00000
     14      -7.0682      2.00000
     15      -6.6289      2.00000
     16      -6.6289      2.00000
     17      -6.3481      2.00000
     18      -6.3481      2.00000
     19      -6.1072      2.00000
     20      -6.1072      2.00000
     21      -4.3797      2.00000
     22      -4.3796      2.00000
     23      -3.0502      2.00000
     24      -3.0502      2.00000
     25      -2.4627      2.00000
     26      -2.4627      2.00000
     27      -2.1265      2.00000
     28      -2.1265      2.00000
     29       3.9336      0.00000
     30       3.9336      0.00000
     31       4.7773      0.00000
     32       4.7773      0.00000
     33       6.1270      0.00000
     34       6.1270      0.00000
     35       7.1925      0.00000
     36       7.1925      0.00000
     37       7.8012      0.00000
     38       7.8012      0.00000
     39       8.5605      0.00000
     40       8.5605      0.00000
     41       9.1920      0.00000
     42       9.1920      0.00000
     43       9.3055      0.00000
     44       9.3055      0.00000
     45       9.7102      0.00000
     46       9.7102      0.00000
     47      10.5261      0.00000
     48      10.5262      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.6320      2.00000
      2     -21.6320      2.00000
      3     -21.3283      2.00000
      4     -21.3282      2.00000
      5     -12.7845      2.00000
      6     -12.7845      2.00000
      7     -12.5949      2.00000
      8     -12.5949      2.00000
      9      -8.7358      2.00000
     10      -8.7358      2.00000
     11      -8.4340      2.00000
     12      -8.4340      2.00000
     13      -6.9729      2.00000
     14      -6.9729      2.00000
     15      -6.6097      2.00000
     16      -6.6097      2.00000
     17      -6.4916      2.00000
     18      -6.4916      2.00000
     19      -5.9174      2.00000
     20      -5.9174      2.00000
     21      -4.3438      2.00000
     22      -4.3438      2.00000
     23      -3.5852      2.00000
     24      -3.5852      2.00000
     25      -2.5747      2.00000
     26      -2.5747      2.00000
     27      -2.1092      2.00000
     28      -2.1092      2.00000
     29       4.7841      0.00000
     30       4.7841      0.00000
     31       5.9463      0.00000
     32       5.9463      0.00000
     33       6.4721      0.00000
     34       6.4721      0.00000
     35       7.1537      0.00000
     36       7.1537      0.00000
     37       7.7898      0.00000
     38       7.7898      0.00000
     39       8.5423      0.00000
     40       8.5423      0.00000
     41       8.7971      0.00000
     42       8.7971      0.00000
     43       9.5594      0.00000
     44       9.5594      0.00000
     45      10.0353      0.00000
     46      10.0353      0.00000
     47      10.5960      0.00000
     48      10.5966      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.6213      2.00000
      2     -21.6213      2.00000
      3     -21.3238      2.00000
      4     -21.3238      2.00000
      5     -12.8254      2.00000
      6     -12.8254      2.00000
      7     -12.7330      2.00000
      8     -12.7330      2.00000
      9      -8.6206      2.00000
     10      -8.6206      2.00000
     11      -8.2737      2.00000
     12      -8.2737      2.00000
     13      -6.9892      2.00000
     14      -6.9892      2.00000
     15      -6.7845      2.00000
     16      -6.7845      2.00000
     17      -6.3331      2.00000
     18      -6.3331      2.00000
     19      -6.0900      2.00000
     20      -6.0900      2.00000
     21      -4.2098      2.00000
     22      -4.2098      2.00000
     23      -3.5098      2.00000
     24      -3.5098      2.00000
     25      -2.3572      2.00000
     26      -2.3572      2.00000
     27      -2.1034      2.00000
     28      -2.1034      2.00000
     29       4.7166      0.00000
     30       4.7166      0.00000
     31       5.6048      0.00000
     32       5.6048      0.00000
     33       6.1438      0.00000
     34       6.1438      0.00000
     35       6.6811      0.00000
     36       6.6811      0.00000
     37       7.6088      0.00000
     38       7.6088      0.00000
     39       8.3866      0.00000
     40       8.3866      0.00000
     41       9.1092      0.00000
     42       9.1092      0.00000
     43       9.6360      0.00000
     44       9.6360      0.00000
     45      10.1156      0.00000
     46      10.1156      0.00000
     47      10.3074      0.00000
     48      10.3074      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
 10.540  -0.032   0.042  -0.001   0.005   0.011  -0.000   0.001
 -0.032  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.042   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.616   0.000   0.001  -0.106  -0.001
  0.005   0.001   0.001   0.000  -3.618  -0.003  -0.001  -0.104
  0.011   0.001   0.001   0.001  -0.003  -3.623  -0.000   0.001
 -0.000   0.000   0.000  -0.106  -0.001  -0.000  26.582   0.000
  0.001  -0.001  -0.000  -0.001  -0.104   0.001   0.000  26.581
  0.001  -0.003  -0.001  -0.000   0.001  -0.102   0.001  -0.004
 -0.000  -0.000  -0.000   0.105   0.000   0.000 -17.920  -0.000
  0.000   0.001   0.000   0.000   0.104  -0.001  -0.000 -17.919
  0.000   0.002   0.000   0.000  -0.001   0.101  -0.001   0.003
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.012  -0.002
 -0.000  -0.000  -0.000  -0.002   0.000  -0.000  -0.003   0.001
  0.001  -0.000   0.000   0.000  -0.001   0.000   0.002   0.008
 -0.003   0.000   0.000  -0.000  -0.001   0.002  -0.002   0.010
 -0.003   0.000   0.000   0.000   0.002  -0.000   0.002   0.009
 -0.000   0.000  -0.000  -0.001   0.001   0.000   0.000   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.001  -0.004   0.001   0.001
  0.001  -0.000   0.000  -0.000  -0.003  -0.003  -0.000  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.441   0.009   0.308   0.020  -0.050  -0.120   0.000  -0.001  -0.003  -0.000   0.001   0.001   0.001  -0.002   0.003  -0.006
  0.009   0.002   0.002  -0.004   0.009   0.022  -0.000   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.308   0.002   0.067   0.009  -0.014  -0.042   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.002
  0.020  -0.004   0.009   1.216   0.008   0.021   0.047  -0.001   0.000  -0.001  -0.001  -0.001  -0.005  -0.038   0.006  -0.007
 -0.050   0.009  -0.014   0.008   1.155  -0.136  -0.001   0.048  -0.002  -0.001   0.002   0.002  -0.006   0.005   0.001  -0.013
 -0.120   0.022  -0.042   0.021  -0.136   0.948   0.000  -0.002   0.046  -0.001   0.003   0.006  -0.002  -0.006  -0.010   0.034
  0.000  -0.000   0.000   0.047  -0.001   0.000   0.002  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000
 -0.001   0.001  -0.000  -0.001   0.048  -0.002  -0.000   0.002   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.002  -0.001   0.000  -0.002   0.046  -0.000   0.000   0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.002
 -0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001   0.002   0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000   0.000  -0.001   0.002   0.006  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.005  -0.006  -0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.038   0.005  -0.006  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.003  -0.000   0.001   0.006   0.001  -0.010   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.006   0.001  -0.002  -0.007  -0.013   0.034  -0.000  -0.000   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002
 -0.003   0.001  -0.001   0.002   0.036   0.009   0.000   0.001   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.005   0.006   0.004   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.032  -0.004   0.006   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.005   0.001   0.010  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.001  -0.001   0.000   0.006   0.007  -0.036   0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002
 -0.003  -0.001  -0.000  -0.001  -0.034  -0.016   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    CHARGE:  cpu time    0.0150: real time    0.0150
    FORLOC:  cpu time    0.0030: real time    0.0030
    FORNL :  cpu time    0.1860: real time    0.1858
    STRESS:  cpu time    0.5499: real time    0.5483
    FORCOR:  cpu time    0.0140: real time    0.0147
    FORHAR:  cpu time    0.0050: real time    0.0050
    MIXING:  cpu time    0.0010: real time    0.0010
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   463.85079   426.45873   332.70035     0.00000    -0.00000    -0.00000
  E(xc)    -238.89199  -239.01155  -239.72133    -0.00000     0.00000    -0.00000
  Local   -1000.34245  -819.91516  -587.61133    -0.00001     0.00003     0.00002
  n-local  -233.28642  -247.97770  -250.46952    -0.10173    -0.00000    -0.00000
  augment     5.68112     6.37708     6.89476    -0.00000     0.00000    -0.00000
  Kinetic  1167.18731  1188.74855  1216.25924     0.15263     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.73282   -23.26757   -21.29637     0.00000     0.00000     0.00000
  in kB    -125.70022  -185.90052  -170.15120     0.00000     0.00000     0.00000
  external pressure =     -160.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.932E+02 -.111E+02 0.422E+02   -.103E+03 0.121E+02 -.470E+02   0.966E+01 -.182E+01 0.396E+01   0.543E-04 -.101E-03 -.531E-04
   -.932E+02 0.111E+02 0.422E+02   0.103E+03 -.121E+02 -.470E+02   -.966E+01 0.182E+01 0.396E+01   -.543E-04 0.101E-03 -.530E-04
   -.932E+02 -.111E+02 -.422E+02   0.103E+03 0.121E+02 0.470E+02   -.966E+01 -.182E+01 -.396E+01   -.543E-04 -.101E-03 0.530E-04
   0.932E+02 0.111E+02 -.422E+02   -.103E+03 -.121E+02 0.470E+02   0.966E+01 0.182E+01 -.396E+01   0.543E-04 0.101E-03 0.532E-04
   -.842E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.286E+02 0.324E+02 0.579E+01   0.123E-03 -.169E-03 -.268E-03
   0.842E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.286E+02 -.324E+02 0.579E+01   -.123E-03 0.169E-03 -.268E-03
   0.842E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.286E+02 0.324E+02 -.579E+01   -.123E-03 -.169E-03 0.268E-03
   -.842E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.286E+02 -.324E+02 -.579E+01   0.123E-03 0.169E-03 0.268E-03
   -.192E+02 -.442E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.192E+01 -.587E+01 -.383E+01   -.521E-06 -.392E-04 -.274E-04
   0.192E+02 0.442E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.192E+01 0.587E+01 -.383E+01   0.526E-06 0.392E-04 -.274E-04
   0.192E+02 -.442E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.192E+01 -.587E+01 0.383E+01   0.529E-06 -.392E-04 0.274E-04
   -.192E+02 0.442E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.192E+01 0.587E+01 0.383E+01   -.524E-06 0.392E-04 0.274E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.928E+00 0.483E+01 0.320E+01   0.848E-05 0.139E-03 0.833E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.928E+00 -.483E+01 0.320E+01   -.848E-05 -.139E-03 0.833E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.928E+00 0.483E+01 -.320E+01   -.848E-05 0.139E-03 -.833E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.928E+00 -.483E+01 -.320E+01   0.848E-05 -.139E-03 -.833E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.455E+01 -.321E+00 -.435E+01   0.839E-04 -.176E-04 -.125E-03
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.455E+01 0.321E+00 -.435E+01   -.839E-04 0.176E-04 -.124E-03
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.455E+01 -.321E+00 0.435E+01   -.839E-04 -.176E-04 0.124E-03
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.455E+01 0.321E+00 0.435E+01   0.839E-04 0.176E-04 0.125E-03
   0.506E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.288E-01 -.463E+01 0.406E+01   -.186E-04 -.125E-03 0.845E-04
   -.506E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.288E-01 0.463E+01 0.406E+01   0.186E-04 0.125E-03 0.845E-04
   -.506E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.288E-01 -.463E+01 -.406E+01   0.186E-04 -.125E-03 -.845E-04
   0.506E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.288E-01 0.463E+01 -.406E+01   -.186E-04 0.125E-03 -.845E-04
 -----------------------------------------------------------------------------------------------
   -.486E-03 -.422E-03 0.599E-03   0.284E-13 -.284E-13 0.355E-13   0.347E-17 -.711E-14 0.266E-14   0.763E-07 0.124E-07 -.743E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.159346     -0.909544     -0.781431
      1.53639      2.28621      5.36903        -0.159346      0.909544     -0.781431
      3.97279      0.03434      3.49807        -0.159346     -0.909544      0.781431
      3.33641      4.60676      7.93162         0.159346      0.909544      0.781431
      2.16840      2.20452      1.52603         1.739730      0.125504      1.037633
      0.26800      2.43658      5.95958        -1.739730     -0.125504      1.037633
      2.70440      4.52507      2.90752        -1.739730      0.125504     -1.037633
      4.60480      0.11603      7.34107         1.739730     -0.125504     -1.037633
      2.40716      3.03203      2.05362        -0.282346     -0.300152     -0.307709
      0.02924      1.60907      6.48717         0.282346      0.300152     -0.307709
      2.46564      0.71148      2.37993         0.282346     -0.300152      0.307709
      4.84356      3.92962      6.81348        -0.282346      0.300152      0.307709
      0.73287      1.45081      0.35202        -0.196712     -0.250941     -0.184821
      1.70353      3.19029      4.78557         0.196712      0.250941     -0.184821
      4.13993      3.77136      4.08153         0.196712     -0.250941      0.184821
      3.16927      0.86974      8.51508        -0.196712      0.250941      0.184821
      0.14082      2.42126      1.66879        -1.171426      0.325678      0.865760
      2.29558      2.21984      6.10234         1.171426     -0.325678      0.865760
      4.73198      0.10071      2.76476         1.171426      0.325678     -0.865760
      2.57722      4.54039      7.19831        -1.171426     -0.325678     -0.865760
      0.89513      3.16894      0.24385        -0.231529      0.981829     -0.530789
      1.54127      1.47216      4.67739         0.231529     -0.981829     -0.530789
      3.97767      0.84839      4.18970         0.231529      0.981829      0.530789
      3.33153      3.79271      8.62325        -0.231529     -0.981829      0.530789
 -----------------------------------------------------------------------------------
    total drift:                               -0.000486     -0.000422      0.000599


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -120.09583082 eV

  energy  without entropy=     -120.09583082  energy(sigma->0) =     -120.09583082
 


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


    POTLOK:  cpu time    0.3909: real time    0.3912


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


 writing wavefunctions
     LOOP+:  cpu time   17.2704: real time   17.2923
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    45021. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       7344. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   wavefun   :       2727. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       18.637
                            User time (sec):       17.736
                          System time (sec):        0.901
                         Elapsed time (sec):       18.687
  
                   Maximum memory used (kb):       56496.
                   Average memory used (kb):           0.
  
                          Minor page faults:        13880
                          Major page faults:            0
                 Voluntary context switches:          418
 
 PROFILE, used timers:     159
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           18.688733                                1   1
    2      brgrid                                0.000920                              1   2
    3      fft3d_mpi                             0.065626                            159   2
    4        fftbas_plan_mpi                       0.060657                          159   3
    5          dfftw_execute                         0.021029                        477   4
    6          map_backward                          0.015454                        144   4
    7            map_gather                            0.001751                       72   5
    8            map_scatter                           0.002433                       72   5
    9          map_forward                           0.020539                        174   4
   10            map_gather                            0.002012                       99   5
   11            map_scatter                           0.003776                       99   5
   12      rspher_all                            0.016040                              2   2
   13      setdij_                               0.008565                             13   2
   14      phaser                                0.016336                              8   2
   15      rpro_isp                              0.034260                              8   2
   16        fftwav_mpi                            0.013942                           24   3
   17          fftwav                                0.013922                         24   4
   18            fft3d                                 0.010527                       24   5
   19        rpromu                                0.020221                            8   3
   20          crrexp_mul_wave                       0.008346                        576   4
   21          gemm                                  0.011327                        192   4
   22      orthch                                0.009860                              1   2
   23        overl                                 0.000197                            8   3
   24        redis_proj                            0.001572                           24   3
   25        redis_pw                              0.003336                           16   3
   26        orth1                                 0.001877                           16   3
   27        lincom                                0.001766                            8   3
   28      redis_pw_over_bands                   0.000001                              1   2
   29      set_dd_paw                            4.573462                             12   2
   30        set_rsgf_all                          0.000008                           12   3
   31      eddav                                10.523880                             15   2
   32        phaser                                0.240459                          120   3
   33        redis_proj                            0.190341                         4940   3
   34        redis_pw                              0.369462                         3945   3
   35        w1_copy                               0.054007                         4065   3
   36        fftwav_mpi                            1.488613                         2350   3
   37          fftwav                                1.486619                       2350   4
   38            fft3d                                 1.062254                     2350   5
   39        eccp                                  0.061276                          360   3
   40        truncate_high_frequency_w1            0.000337                         1715   3
   41        setup_precond                         0.029184                          360   3
   42        hamiltmu                              3.901452                         1355   3
   43          vhamil                                0.362804                       1355   4
   44          raccmu_                               2.813169                       1355   4
   45            overl1                                0.062038                     1355   5
   46            racc0                                 2.746570                     1355   5
   47              crrexp_mul_work_add                   0.760479                  32520   6
   48          kinhamil                              0.712284                       1355   4
   49            fftext_mpi                            0.674298                     1355   5
   50              fft3d_mpi                             0.635853                   1355   6
   51                fft3d                                 0.634416                 1355   7
   52        overl                                 0.034070                         2350   3
   53        orth1                                 0.411434                         4065   3
   54        apply_precond                         0.011517                          995   3
   55        w1_projall                            1.937620                          995   3
   56          rpro1                                 1.935991                        995   4
   57            crrexp_mul_wave                       0.478578                    23880   5
   58        pdssyex_zheevx                        0.189963                          120   3
   59        lincom                                0.040152                          120   3
   60      set_charge                            0.150494                             10   2
   61        soft_charge                           0.105762                           10   3
   62          fftwav_mpi                            0.079595                        160   4
   63            fftwav                                0.079528                      160   5
   64              fft3d                                 0.068813                    160   6
   65          pw_charge                             0.011019                        160   4
   66          fft3d_mpi                             0.006789                         10   4
   67            fftbas_plan_mpi                       0.005060                       10   5
   68              dfftw_execute                         0.001139                     30   6
   69              map_backward                          0.003669                     20   6
   70                map_gather                            0.000667                   20   7
   71                map_scatter                           0.000105                   20   7
   72        depsum                                0.004443                           10   3
   73        fft3d_mpi                             0.004406                           10   3
   74          fftbas_plan_mpi                       0.004252                         10   4
   75            dfftw_execute                         0.001278                       30   5
   76            map_backward                          0.002696                       20   5
   77              map_gather                            0.000443                     10   6
   78              map_scatter                           0.000348                     10   6
   79      brmix                                 0.007030                             10   2
   80        brpre                                 0.000178                           10   3
   81        setg0                                 0.002295                           11   3
   82        broyd                                 0.003005                           10   3
   83          brsav                                 0.000165                         96   4
   84          brget                                 0.000442                        309   4
   85      force_and_stress                      1.165584                              1   2
   86        set_charge                            0.014923                            1   3
   87          soft_charge                           0.010437                          1   4
   88            fftwav_mpi                            0.007921                       16   5
   89              fftwav                                0.007912                     16   6
   90                fft3d                                 0.006924                   16   7
   91            pw_charge                             0.001103                       16   5
   92            fft3d_mpi                             0.000661                        1   5
   93              fftbas_plan_mpi                       0.000489                      1   6
   94                dfftw_execute                         0.000109                    3   7
   95                map_backward                          0.000355                    2   7
   96                  map_gather                            0.000065                  2   8
   97                  map_scatter                           0.000007                  2   8
   98          depsum                                0.000430                          1   4
   99          fft3d_mpi                             0.000440                          1   4
  100            fftbas_plan_mpi                       0.000425                        1   5
  101              dfftw_execute                         0.000128                      3   6
  102              map_backward                          0.000267                      2   6
  103                map_gather                            0.000043                    1   7
  104                map_scatter                           0.000034                    1   7
  105        forloc                                0.003001                            1   3
  106        fornlr                                0.182549                            1   3
  107          rspher_all                            0.036755                          3   4
  108          phaser                                0.048693                         24   4
  109          rpro_isp                              0.095657                         24   4
  110            fftwav_mpi                            0.042019                       72   5
  111              fftwav                                0.041965                     72   6
  112                fft3d                                 0.032526                   72   7
  113            rpromu                                0.053444                       24   5
  114              crrexp_mul_wave                       0.020829                   1728   6
  115              gemm                                  0.031097                    576   6
  116        fordep                                0.003169                            1   3
  117          setdij_                               0.003084                          6   4
  118        setdij_                               0.010009                           20   3
  119        set_dd_paw                            0.389843                            1   3
  120          set_rsgf_all                          0.000001                          1   4
  121        strkin                                0.001036                            1   3
  122        strelo                                0.001717                            1   3
  123        strnlr                                0.535809                            1   3
  124          rspher_all                            0.106140                          9   4
  125          phaser                                0.145530                         72   4
  126          rpro_isp                              0.279557                         72   4
  127            fftwav_mpi                            0.123319                      216   5
  128              fftwav                                0.123202                    216   6
  129                fft3d                                 0.097496                  216   7
  130            rpromu                                0.155694                       72   5
  131              crrexp_mul_wave                       0.059327                   5184   6
  132              gemm                                  0.092190                   1728   6
  133        fft3d_mpi                             0.004287                           11   3
  134          fftbas_plan_mpi                       0.004122                         11   4
  135            dfftw_execute                         0.001445                       33   5
  136            map_forward                           0.001130                       10   5
  137              map_gather                            0.000127                      5   6
  138              map_scatter                           0.000203                      5   6
  139            map_backward                          0.001283                       12   5
  140              map_gather                            0.000146                      6   6
  141              map_scatter                           0.000207                      6   6
  142        forhar                                0.004429                            2   3
  143        strehar                               0.001411                            1   3
  144        chggra                                0.001821                            1   3
  145          fft3d_mpi                             0.001151                          3   4
  146            fftbas_plan_mpi                       0.001105                        3   5
  147              dfftw_execute                         0.000396                      9   6
  148              map_forward                           0.000436                      4   6
  149                map_gather                            0.000048                    2   7
  150                map_scatter                           0.000080                    2   7
  151              map_backward                          0.000204                      2   6
  152                map_gather                            0.000023                    1   7
  153                map_scatter                           0.000033                    1   7
  154        brmix                                 0.000989                            1   3
  155          brpre                                 0.000015                          1   4
  156          setg0                                 0.000225                          1   4
  157          broyd                                 0.000611                          1   4
  158            brsav                                 0.000029                       16   5
  159            brget                                 0.000085                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.963296          13
 total_time                              2.116675           1
 racc0                                   1.986091        1355
 fft3d                                   1.912955        4193
 eddav                                   1.563993          15
 rpro1                                   1.457413         995
 crrexp_mul_work_add                     0.760479       32520
 crrexp_mul_wave                         0.567079       31368
 fftwav                                  0.474608        2838
 phaser                                  0.451019         224
 orth1                                   0.413311        4081
 redis_pw                                0.372798        3961
 vhamil                                  0.362804        1355
 redis_proj                              0.191913        4964
 pdssyex_zheevx                          0.189963         120
 rspher_all                              0.158935          14
 gemm                                    0.134614        2496
 overl1                                  0.062038        1355
 eccp                                    0.061276         360
 w1_copy                                 0.054007        4065
 lincom                                  0.041918         128
 set_charge                              0.039498          11
 fftext_mpi                              0.038445        1355
 kinhamil                                0.037986        1355
 overl                                   0.034267        2358
 setup_precond                           0.029184         360
 dfftw_execute                           0.025525         585
 setdij_                                 0.021658          39
 map_backward                            0.017623         202
 map_forward                             0.015859         188
 hamiltmu                                0.013196        1355
 pw_charge                               0.012122         176
 apply_precond                           0.011517         995
 force_and_stress                        0.010591           1
 soft_charge                             0.009111          11
 fft3d_mpi                               0.008689        1550
 map_scatter                             0.007226         218
 rpromu                                  0.006244         104
 map_gather                              0.005326         218
 depsum                                  0.004873          11
 strnlr                                  0.004582           1
 raccmu_                                 0.004561        1355
 fftbas_plan_mpi                         0.004550         195
 forhar                                  0.004429           2
 forloc                                  0.003001           1
 broyd                                   0.002894          11
 setg0                                   0.002520          12
 fftwav_mpi                              0.002262        2838
 strelo                                  0.001717           1
 brmix                                   0.001690          11
 w1_projall                              0.001629         995
 fornlr                                  0.001443           1
 strehar                                 0.001411           1
 orthch                                  0.001112           1
 strkin                                  0.001036           1
 brgrid                                  0.000920           1
 rpro_isp                                0.000835         104
 chggra                                  0.000670           1
 brget                                   0.000527         368
 truncate_high_frequency_w1              0.000337        1715
 brsav                                   0.000194         112
 brpre                                   0.000193          11
 fordep                                  0.000085           1
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
  summed up times    18.6887331008911     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             18.688733           1
 eddav                                  10.523880          15
 set_dd_paw                              4.963305          13
 hamiltmu                                3.901452        1355
 raccmu_                                 2.813169        1355
 racc0                                   2.746570        1355
 w1_projall                              1.937620         995
 rpro1                                   1.935991         995
 fft3d                                   1.912955        4193
 fftwav_mpi                              1.755409        2838
 fftwav                                  1.753147        2838
 force_and_stress                        1.165584           1
 crrexp_mul_work_add                     0.760479       32520
 fft3d_mpi                               0.719214        1550
 kinhamil                                0.712284        1355
 fftext_mpi                              0.674298        1355
 crrexp_mul_wave                         0.567079       31368
 strnlr                                  0.535809           1
 phaser                                  0.451019         224
 orth1                                   0.413311        4081
 rpro_isp                                0.409474         104
 redis_pw                                0.372798        3961
 vhamil                                  0.362804        1355
 rpromu                                  0.229359         104
 redis_proj                              0.191913        4964
 pdssyex_zheevx                          0.189963         120
 fornlr                                  0.182549           1
 set_charge                              0.165416          11
 rspher_all                              0.158935          14
 gemm                                    0.134614        2496
 soft_charge                             0.116199          11
 fftbas_plan_mpi                         0.076109         195
 overl1                                  0.062038        1355
 eccp                                    0.061276         360
 w1_copy                                 0.054007        4065
 lincom                                  0.041918         128
 overl                                   0.034267        2358
 setup_precond                           0.029184         360
 dfftw_execute                           0.025525         585
 map_backward                            0.023928         202
 map_forward                             0.022105         188
 setdij_                                 0.021658          39
 pw_charge                               0.012122         176
 apply_precond                           0.011517         995
 orthch                                  0.009860           1
 brmix                                   0.008019          11
 map_scatter                             0.007226         218
 map_gather                              0.005326         218
 depsum                                  0.004873          11
 forhar                                  0.004429           2
 broyd                                   0.003616          11
 fordep                                  0.003169           1
 forloc                                  0.003001           1
 setg0                                   0.002520          12
 chggra                                  0.001821           1
 strelo                                  0.001717           1
 strehar                                 0.001411           1
 strkin                                  0.001036           1
 brgrid                                  0.000920           1
 brget                                   0.000527         368
 truncate_high_frequency_w1              0.000337        1715
 brsav                                   0.000194         112
 brpre                                   0.000193          11
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
 
Profiling took   0.024789  0.015795  0.003865  0.003820 seconds
Profiling took   0.017034 seconds
