 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:02:43
 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0041 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0172 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0006 (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 = 100800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3225
   dimension x,y,z NGX =    40 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    80 NGYF=   72 NGZF=  140
   support grid    NGXF=    80 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    38 NGY =   36 NGZ =   69
 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  = 1000.0 eV  73.50 Ry    8.57 a.u.  12.56 11.97 22.86*2*pi/ulx,y,z
   ENINI  = 1000.0     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  =      F    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   =    0.00000   0.00000   0.00000
 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
 reciprocal 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  :     1000.00
  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:   14399
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   14355
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   14396
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   14395
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   14382
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   14400
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   14422
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   14390

 maximum and minimum number of plane-waves per node :     14422    14355

 maximum number of plane-waves:     14422
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   11   IZMAX=   22
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -23

 WARNING: aliasing errors must be expected set NGX to  50 to avoid them
 WARNING: aliasing errors must be expected set NGY to  48 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  92 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   112207. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      66502. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   wavefun   :       5689. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 23   NGZ = 45
  (NGX  = 80   NGY  = 72   NGZ  =140)
  gives a total of  25875 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 augmentation-charges          236 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0017


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


    POTLOK:  cpu time    0.0330: real time    0.0431
    SETDIJ:  cpu time    0.3769: real time    0.3762
     EDDAV:  cpu time    1.7937: real time    1.8066
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.2037: real time    2.2263

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.4913906E+03  (-0.3587386E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -34.09619706
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       491.39061411 eV

  energy without entropy =      491.39061411  energy(sigma->0) =      491.39061411


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




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


     EDDAV:  cpu time    2.8886: real time    2.9200
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    2.8896: real time    2.9207

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.5379555E+03  (-0.5065686E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -572.05173890
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.56492772 eV

  energy without entropy =      -46.56492772  energy(sigma->0) =      -46.56492772


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




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


     EDDAV:  cpu time    2.3326: real time    2.3496
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.3326: real time    2.3498

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.7988198E+02  (-0.7850095E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -651.93372097
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.44690980 eV

  energy without entropy =     -126.44690980  energy(sigma->0) =     -126.44690980


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




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


     EDDAV:  cpu time    3.0465: real time    3.0479
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.0465: real time    3.0481

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.6891051E+01  (-0.6873742E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.82477219
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.33796102 eV

  energy without entropy =     -133.33796102  energy(sigma->0) =     -133.33796102


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




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


     EDDAV:  cpu time    2.3626: real time    2.3633
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0420: real time    0.0412
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    2.4056: real time    2.4057

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1306579E+00  (-0.1305862E+00)
 number of electron      55.9999989 magnetization 
 augmentation part        0.7348791 magnetization 

 Broyden mixing:
  rms(total) = 0.19520E+01    rms(broyden)= 0.19517E+01
  rms(prec ) = 0.26898E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.95543004
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.46861887 eV

  energy without entropy =     -133.46861887  energy(sigma->0) =     -133.46861887


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




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


    POTLOK:  cpu time    0.0310: real time    0.0319
    SETDIJ:  cpu time    0.3769: real time    0.3779
     EDDAV:  cpu time    2.8716: real time    2.8703
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0380: real time    0.0379
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    3.3185: real time    3.3197

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.9755344E+01  (-0.1646444E+01)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5793779 magnetization 

 Broyden mixing:
  rms(total) = 0.88149E+00    rms(broyden)= 0.88143E+00
  rms(prec ) = 0.11446E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3378
  1.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.18863253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41717164
  PAW double counting   =      2249.42434800    -2233.69614075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.22536747
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.71327472 eV

  energy without entropy =     -123.71327472  energy(sigma->0) =     -123.71327472


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




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


    POTLOK:  cpu time    0.0300: real time    2.9637
    SETDIJ:  cpu time    0.3779: real time    0.3777
     EDDAV:  cpu time    2.4666: real time    2.4673
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0379
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    2.9136: real time    5.8479

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1369846E+01  (-0.2214144E+00)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5628871 magnetization 

 Broyden mixing:
  rms(total) = 0.40847E+00    rms(broyden)= 0.40846E+00
  rms(prec ) = 0.50476E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7333
  1.2217  2.2450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.67435234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.79118885
  PAW double counting   =      2389.98979282    -2374.47711575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.52828880
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.34342881 eV

  energy without entropy =     -122.34342881  energy(sigma->0) =     -122.34342881


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




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


    POTLOK:  cpu time    0.0300: real time    0.0315
    SETDIJ:  cpu time    0.3779: real time    0.3778
     EDDAV:  cpu time    2.6926: real time    2.6939
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0380: real time    0.0378
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    3.1405: real time    3.1428

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1773848E+00  (-0.4650759E-01)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5712432 magnetization 

 Broyden mixing:
  rms(total) = 0.69027E-01    rms(broyden)= 0.69023E-01
  rms(prec ) = 0.93101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6222
  2.2520  1.1898  1.4248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.50197702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.68203676
  PAW double counting   =      2425.42696309    -2409.88662018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.44179305
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16604400 eV

  energy without entropy =     -122.16604400  energy(sigma->0) =     -122.16604400


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




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


    POTLOK:  cpu time    0.0290: real time    0.0320
    SETDIJ:  cpu time    0.3789: real time    0.3777
     EDDAV:  cpu time    2.7246: real time    2.7248
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0379
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.1715: real time    3.1738

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.6087198E-02  (-0.4830266E-02)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5690403 magnetization 

 Broyden mixing:
  rms(total) = 0.24535E-01    rms(broyden)= 0.24532E-01
  rms(prec ) = 0.31338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6709
  2.5071  1.2121  1.2121  1.7522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.98349645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97397084
  PAW double counting   =      2430.14197509    -2414.61788334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.24204374
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17213120 eV

  energy without entropy =     -122.17213120  energy(sigma->0) =     -122.17213120


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




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


    POTLOK:  cpu time    0.0300: real time    0.0315
    SETDIJ:  cpu time    0.3779: real time    0.3777
     EDDAV:  cpu time    2.2847: real time    2.2838
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0379
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.7316: real time    2.7324

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4395699E-02  (-0.1018854E-02)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5684272 magnetization 

 Broyden mixing:
  rms(total) = 0.13058E-01    rms(broyden)= 0.13056E-01
  rms(prec ) = 0.16525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6140
  2.4852  1.6811  1.6811  0.8873  1.3352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.27835635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10302134
  PAW double counting   =      2431.77324917    -2416.24572842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08405904
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17652689 eV

  energy without entropy =     -122.17652689  energy(sigma->0) =     -122.17652689


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




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


    POTLOK:  cpu time    0.0310: real time    0.0317
    SETDIJ:  cpu time    0.3779: real time    0.3780
     EDDAV:  cpu time    2.9785: real time    2.9778
       DOS:  cpu time    0.0000: real time    0.0007
    CHARGE:  cpu time    0.0390: real time    0.0396
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.4275: real time    3.4291

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3866727E-03  (-0.1584541E-03)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5695798 magnetization 

 Broyden mixing:
  rms(total) = 0.56537E-02    rms(broyden)= 0.56519E-02
  rms(prec ) = 0.75124E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6062
  2.6721  2.3785  1.4326  1.1383  1.1383  0.8771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.98562968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08463021
  PAW double counting   =      2430.82209669    -2415.28836786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.36498933
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17691357 eV

  energy without entropy =     -122.17691357  energy(sigma->0) =     -122.17691357


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




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


    POTLOK:  cpu time    0.0300: real time    0.0330
    SETDIJ:  cpu time    0.3789: real time    0.3773
     EDDAV:  cpu time    2.3186: real time    2.3217
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0380
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.7676: real time    2.7716

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1248479E-03  (-0.4779420E-04)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5690712 magnetization 

 Broyden mixing:
  rms(total) = 0.13312E-02    rms(broyden)= 0.13308E-02
  rms(prec ) = 0.18134E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5962
  2.7080  2.4693  1.4101  1.4101  0.9163  1.1298  1.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.31286489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10070024
  PAW double counting   =      2430.62775065    -2415.09783430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05013653
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17703841 eV

  energy without entropy =     -122.17703841  energy(sigma->0) =     -122.17703841


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




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


    POTLOK:  cpu time    0.0300: real time    0.0313
    SETDIJ:  cpu time    0.3779: real time    0.3773
     EDDAV:  cpu time    2.8796: real time    2.8832
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0370: real time    0.0380
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.3275: real time    3.3320

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2237392E-04  (-0.1065561E-04)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5687569 magnetization 

 Broyden mixing:
  rms(total) = 0.96041E-03    rms(broyden)= 0.95977E-03
  rms(prec ) = 0.12287E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5863
  2.8558  2.2859  1.8979  1.5129  1.1442  0.9453  1.0244  1.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.29307658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10026945
  PAW double counting   =      2429.86150520    -2414.33135119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.06975407
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17706079 eV

  energy without entropy =     -122.17706079  energy(sigma->0) =     -122.17706079


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




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


    POTLOK:  cpu time    0.0300: real time    1.8199
    SETDIJ:  cpu time    0.3779: real time    0.3773
     EDDAV:  cpu time    2.3646: real time    2.3655
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0380: real time    0.0380
    MIXING:  cpu time    0.0010: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    2.8126: real time    4.6025

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1710906E-05  (-0.7345751E-06)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5688327 magnetization 

 Broyden mixing:
  rms(total) = 0.31295E-03    rms(broyden)= 0.31292E-03
  rms(prec ) = 0.38987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6071
  2.9041  2.5133  1.9983  1.4486  1.4486  0.9211  1.0262  1.1021  1.1021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28672190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10124556
  PAW double counting   =      2429.46030688    -2413.92959756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.07764189
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17706250 eV

  energy without entropy =     -122.17706250  energy(sigma->0) =     -122.17706250


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




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


    POTLOK:  cpu time    0.0300: real time    0.0312
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    2.2707: real time    2.2721
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.6766: real time    2.6808

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.7439112E-06  (-0.1659310E-06)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5688327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.29164905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10119049
  PAW double counting   =      2429.29468141    -2413.76397231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.07266019
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17706324 eV

  energy without entropy =     -122.17706324  energy(sigma->0) =     -122.17706324


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




 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)
       1-109.7480       2-109.7480       3-109.7480       4-109.7480       5-108.4250
       6-108.4250       7-108.4250       8-108.4250       9 -38.2369      10 -38.2369
      11 -38.2369      12 -38.2369      13 -36.5764      14 -36.5764      15 -36.5764
      16 -36.5764      17 -36.9560      18 -36.9560      19 -36.9560      20 -36.9560
      21 -36.8130      22 -36.8130      23 -36.8130      24 -36.8130
 
 
 
 E-fermi :  -1.8807     XC(G=0):  -7.5611     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6616      2.00000
      2     -21.6153      2.00000
      3     -21.0451      2.00000
      4     -21.0093      2.00000
      5     -12.9081      2.00000
      6     -12.7670      2.00000
      7     -12.6157      2.00000
      8     -12.3943      2.00000
      9      -8.9157      2.00000
     10      -8.7162      2.00000
     11      -8.3476      2.00000
     12      -8.3019      2.00000
     13      -7.0214      2.00000
     14      -7.0130      2.00000
     15      -6.6444      2.00000
     16      -6.6218      2.00000
     17      -6.5418      2.00000
     18      -6.5227      2.00000
     19      -6.0576      2.00000
     20      -5.8775      2.00000
     21      -4.4212      2.00000
     22      -4.4022      2.00000
     23      -3.3858      2.00000
     24      -3.0172      2.00000
     25      -2.9971      2.00000
     26      -2.4038      2.00000
     27      -2.2200      2.00000
     28      -2.1676      2.00000
     29       3.8062      0.00000
     30       4.0103      0.00000
     31       5.1622      0.00000
     32       5.2468      0.00000
     33       6.1639      0.00000
     34       7.3908      0.00000
     35       7.6412      0.00000
     36       7.7335      0.00000
     37       7.7407      0.00000
     38       7.9262      0.00000
     39       8.1774      0.00000
     40       8.7416      0.00000
     41       8.8971      0.00000
     42       9.0397      0.00000
     43       9.2603      0.00000
     44       9.3113      0.00000
     45       9.5314      0.00000
     46      10.2392      0.00000
     47      10.5365      0.00000
     48      10.7418      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6371      2.00000
      2     -21.6137      2.00000
      3     -21.0353      2.00000
      4     -21.0175      2.00000
      5     -12.8814      2.00000
      6     -12.8137      2.00000
      7     -12.7263      2.00000
      8     -12.6271      2.00000
      9      -8.8369      2.00000
     10      -8.7436      2.00000
     11      -8.1673      2.00000
     12      -8.0244      2.00000
     13      -7.1242      2.00000
     14      -7.0198      2.00000
     15      -6.8186      2.00000
     16      -6.5027      2.00000
     17      -6.4367      2.00000
     18      -6.3181      2.00000
     19      -6.1750      2.00000
     20      -6.1062      2.00000
     21      -4.4174      2.00000
     22      -4.4041      2.00000
     23      -3.1590      2.00000
     24      -2.9915      2.00000
     25      -2.6890      2.00000
     26      -2.3073      2.00000
     27      -2.2511      2.00000
     28      -2.1155      2.00000
     29       3.5463      0.00000
     30       4.0302      0.00000
     31       4.8298      0.00000
     32       5.4772      0.00000
     33       5.9508      0.00000
     34       6.0914      0.00000
     35       6.5759      0.00000
     36       7.5525      0.00000
     37       7.8283      0.00000
     38       7.9784      0.00000
     39       8.4239      0.00000
     40       8.7885      0.00000
     41       8.8871      0.00000
     42       9.2118      0.00000
     43       9.4907      0.00000
     44       9.6749      0.00000
     45       9.7897      0.00000
     46       9.9239      0.00000
     47      10.3533      0.00000
     48      10.4916      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5045      2.00000
      2     -21.4747      2.00000
      3     -21.1893      2.00000
      4     -21.1784      2.00000
      5     -12.7676      2.00000
      6     -12.7336      2.00000
      7     -12.6707      2.00000
      8     -12.5072      2.00000
      9      -8.8707      2.00000
     10      -8.5687      2.00000
     11      -8.5628      2.00000
     12      -8.4121      2.00000
     13      -7.0252      2.00000
     14      -6.9952      2.00000
     15      -6.6556      2.00000
     16      -6.5869      2.00000
     17      -6.5813      2.00000
     18      -6.4693      2.00000
     19      -5.9945      2.00000
     20      -5.8894      2.00000
     21      -4.4890      2.00000
     22      -4.1318      2.00000
     23      -3.9205      2.00000
     24      -3.3865      2.00000
     25      -2.6345      2.00000
     26      -2.5877      2.00000
     27      -2.2847      2.00000
     28      -2.0668      2.00000
     29       4.5437      0.00000
     30       5.0613      0.00000
     31       5.5165      0.00000
     32       6.0698      0.00000
     33       6.5908      0.00000
     34       6.8007      0.00000
     35       6.9165      0.00000
     36       7.4091      0.00000
     37       7.7658      0.00000
     38       7.9835      0.00000
     39       8.5358      0.00000
     40       8.7882      0.00000
     41       8.8090      0.00000
     42       8.8391      0.00000
     43       8.9513      0.00000
     44       9.5547      0.00000
     45       9.7510      0.00000
     46      10.2940      0.00000
     47      10.6342      0.00000
     48      10.6589      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4866      2.00000
      2     -21.4715      2.00000
      3     -21.1820      2.00000
      4     -21.1766      2.00000
      5     -12.8095      2.00000
      6     -12.7951      2.00000
      7     -12.7688      2.00000
      8     -12.6671      2.00000
      9      -8.7142      2.00000
     10      -8.6063      2.00000
     11      -8.3162      2.00000
     12      -8.2293      2.00000
     13      -7.0760      2.00000
     14      -7.0167      2.00000
     15      -6.8805      2.00000
     16      -6.6275      2.00000
     17      -6.4436      2.00000
     18      -6.3627      2.00000
     19      -6.1081      2.00000
     20      -6.0905      2.00000
     21      -4.3146      2.00000
     22      -4.1565      2.00000
     23      -3.6279      2.00000
     24      -3.4553      2.00000
     25      -2.4890      2.00000
     26      -2.3557      2.00000
     27      -2.2200      2.00000
     28      -2.0504      2.00000
     29       4.4786      0.00000
     30       4.8629      0.00000
     31       5.5312      0.00000
     32       5.7331      0.00000
     33       5.9463      0.00000
     34       6.2974      0.00000
     35       6.6120      0.00000
     36       6.9536      0.00000
     37       7.7961      0.00000
     38       7.9636      0.00000
     39       8.0986      0.00000
     40       8.6682      0.00000
     41       8.8923      0.00000
     42       9.1919      0.00000
     43       9.3943      0.00000
     44       9.5232      0.00000
     45       9.8382      0.00000
     46      10.0791      0.00000
     47      10.4159      0.00000
     48      10.6233      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6392      2.00000
      2     -21.6392      2.00000
      3     -21.0265      2.00000
      4     -21.0265      2.00000
      5     -12.8622      2.00000
      6     -12.8622      2.00000
      7     -12.4802      2.00000
      8     -12.4802      2.00000
      9      -8.8263      2.00000
     10      -8.8263      2.00000
     11      -8.3143      2.00000
     12      -8.3143      2.00000
     13      -7.0262      2.00000
     14      -7.0262      2.00000
     15      -6.6166      2.00000
     16      -6.6166      2.00000
     17      -6.5257      2.00000
     18      -6.5257      2.00000
     19      -5.9909      2.00000
     20      -5.9909      2.00000
     21      -4.4147      2.00000
     22      -4.4147      2.00000
     23      -3.2491      2.00000
     24      -3.2491      2.00000
     25      -2.6487      2.00000
     26      -2.6487      2.00000
     27      -2.1906      2.00000
     28      -2.1906      2.00000
     29       3.9440      0.00000
     30       3.9440      0.00000
     31       5.2349      0.00000
     32       5.2349      0.00000
     33       6.6474      0.00000
     34       6.6474      0.00000
     35       7.4616      0.00000
     36       7.4616      0.00000
     37       8.0555      0.00000
     38       8.0555      0.00000
     39       8.5063      0.00000
     40       8.5063      0.00000
     41       8.9067      0.00000
     42       8.9067      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7034      0.00000
     46       9.7034      0.00000
     47      10.7255      0.00000
     48      10.7388      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6256      2.00000
      2     -21.6256      2.00000
      3     -21.0262      2.00000
      4     -21.0262      2.00000
      5     -12.8573      2.00000
      6     -12.8573      2.00000
      7     -12.6669      2.00000
      8     -12.6669      2.00000
      9      -8.7949      2.00000
     10      -8.7949      2.00000
     11      -8.0902      2.00000
     12      -8.0901      2.00000
     13      -7.0906      2.00000
     14      -7.0906      2.00000
     15      -6.6536      2.00000
     16      -6.6536      2.00000
     17      -6.3779      2.00000
     18      -6.3779      2.00000
     19      -6.1354      2.00000
     20      -6.1354      2.00000
     21      -4.4079      2.00000
     22      -4.4079      2.00000
     23      -3.0813      2.00000
     24      -3.0813      2.00000
     25      -2.5059      2.00000
     26      -2.5059      2.00000
     27      -2.1739      2.00000
     28      -2.1739      2.00000
     29       3.9624      0.00000
     30       3.9624      0.00000
     31       4.7934      0.00000
     32       4.7934      0.00000
     33       6.1484      0.00000
     34       6.1484      0.00000
     35       7.1878      0.00000
     36       7.1878      0.00000
     37       7.7952      0.00000
     38       7.7952      0.00000
     39       8.5595      0.00000
     40       8.5595      0.00000
     41       9.1752      0.00000
     42       9.1752      0.00000
     43       9.3005      0.00000
     44       9.3005      0.00000
     45       9.6878      0.00000
     46       9.6878      0.00000
     47      10.4954      0.00000
     48      10.5178      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4900      2.00000
      2     -21.4900      2.00000
      3     -21.1834      2.00000
      4     -21.1834      2.00000
      5     -12.7654      2.00000
      6     -12.7653      2.00000
      7     -12.5747      2.00000
      8     -12.5747      2.00000
      9      -8.7552      2.00000
     10      -8.7552      2.00000
     11      -8.4555      2.00000
     12      -8.4555      2.00000
     13      -6.9978      2.00000
     14      -6.9978      2.00000
     15      -6.6348      2.00000
     16      -6.6348      2.00000
     17      -6.5176      2.00000
     18      -6.5176      2.00000
     19      -5.9465      2.00000
     20      -5.9465      2.00000
     21      -4.3691      2.00000
     22      -4.3691      2.00000
     23      -3.6096      2.00000
     24      -3.6096      2.00000
     25      -2.6153      2.00000
     26      -2.6153      2.00000
     27      -2.1537      2.00000
     28      -2.1537      2.00000
     29       4.8033      0.00000
     30       4.8033      0.00000
     31       5.9611      0.00000
     32       5.9611      0.00000
     33       6.4690      0.00000
     34       6.4690      0.00000
     35       7.1398      0.00000
     36       7.1398      0.00000
     37       7.7803      0.00000
     38       7.7803      0.00000
     39       8.5527      0.00000
     40       8.5527      0.00000
     41       8.8027      0.00000
     42       8.8027      0.00000
     43       9.5555      0.00000
     44       9.5555      0.00000
     45      10.0266      0.00000
     46      10.0266      0.00000
     47      10.5684      0.00000
     48      10.5843      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4791      2.00000
      2     -21.4791      2.00000
      3     -21.1792      2.00000
      4     -21.1792      2.00000
      5     -12.8072      2.00000
      6     -12.8072      2.00000
      7     -12.7138      2.00000
      8     -12.7138      2.00000
      9      -8.6418      2.00000
     10      -8.6418      2.00000
     11      -8.2963      2.00000
     12      -8.2963      2.00000
     13      -7.0145      2.00000
     14      -7.0145      2.00000
     15      -6.8096      2.00000
     16      -6.8096      2.00000
     17      -6.3617      2.00000
     18      -6.3617      2.00000
     19      -6.1178      2.00000
     20      -6.1178      2.00000
     21      -4.2391      2.00000
     22      -4.2391      2.00000
     23      -3.5370      2.00000
     24      -3.5370      2.00000
     25      -2.4019      2.00000
     26      -2.4019      2.00000
     27      -2.1513      2.00000
     28      -2.1513      2.00000
     29       4.7391      0.00000
     30       4.7391      0.00000
     31       5.6161      0.00000
     32       5.6161      0.00000
     33       6.1540      0.00000
     34       6.1540      0.00000
     35       6.6848      0.00000
     36       6.6848      0.00000
     37       7.6072      0.00000
     38       7.6072      0.00000
     39       8.3855      0.00000
     40       8.3855      0.00000
     41       9.1007      0.00000
     42       9.1007      0.00000
     43       9.6156      0.00000
     44       9.6156      0.00000
     45      10.0932      0.00000
     46      10.0932      0.00000
     47      10.2811      0.00000
     48      10.2811      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.546  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.112  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.112  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.927  -0.000
 -0.000   0.001   0.000   0.000   0.109  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.416   0.037   0.222   0.019  -0.047  -0.113   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.037   0.002   0.006  -0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.222   0.006   0.037  -0.000   0.012   0.019  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001  -0.000   1.207   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.047  -0.001   0.012   0.009   1.146  -0.135  -0.001   0.041  -0.001  -0.000   0.021  -0.000  -0.007   0.005   0.001  -0.011
 -0.113  -0.000   0.019   0.021  -0.135   0.941   0.000  -0.001   0.040  -0.000  -0.000   0.021  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.000   0.021  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.021  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.031  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.001  -0.031  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0380: real time    0.0374
    FORLOC:  cpu time    0.0060: real time    0.0064
    FORNL :  cpu time    0.7529: real time    0.7515
    STRESS:  cpu time    2.6536: real time    2.6529
    FORCOR:  cpu time    0.0310: real time    0.0314
    FORHAR:  cpu time    0.0110: real time    0.0109
    MIXING:  cpu time    0.0020: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.51453   427.85020   333.91718     0.00000    -0.00000    -0.00000
  E(xc)    -238.94181  -239.03068  -239.76772    -0.00000     0.00000    -0.00000
  Local    -998.33355  -817.42365  -584.70529    -0.00001     0.00003     0.00002
  n-local  -202.59920  -216.09504  -217.75915    -0.04638    -0.00001    -0.00001
  augment     8.32745     9.12436     9.69203    -0.00000     0.00000    -0.00000
  Kinetic  1155.30194  1176.41708  1203.71028     0.16078     0.00002     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33819     2.89475     5.73878     0.00000     0.00000     0.00000
  in kB      74.60916    23.12813    45.85106     0.00000     0.00000     0.00000
  external pressure =       47.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.996E+01 -.185E+01 0.409E+01   0.541E-03 -.197E-03 0.171E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.996E+01 0.185E+01 0.409E+01   -.541E-03 0.197E-03 0.171E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.996E+01 -.185E+01 -.409E+01   -.541E-03 -.197E-03 -.171E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.996E+01 0.185E+01 -.409E+01   0.541E-03 0.197E-03 -.170E-03
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   0.215E-03 -.247E-03 -.746E-04
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   -.215E-03 0.247E-03 -.742E-04
   0.844E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   -.215E-03 -.247E-03 0.741E-04
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   0.215E-03 0.247E-03 0.745E-04
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.195E-04 -.113E-03 -.597E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.195E-04 0.113E-03 -.596E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.195E-04 -.113E-03 0.596E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.195E-04 0.113E-03 0.596E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   0.308E-04 0.293E-04 0.330E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   -.308E-04 -.292E-04 0.330E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   -.308E-04 0.293E-04 -.331E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   0.308E-04 -.293E-04 -.330E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.365E-04 -.170E-04 -.180E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.365E-04 0.170E-04 -.180E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.365E-04 -.170E-04 0.180E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.365E-04 0.170E-04 0.180E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.344E-01 -.460E+01 0.405E+01   0.167E-04 -.366E-04 0.251E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.344E-01 0.460E+01 0.405E+01   -.167E-04 0.366E-04 0.251E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.344E-01 -.460E+01 -.405E+01   -.167E-04 -.366E-04 -.251E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.344E-01 0.460E+01 -.405E+01   0.167E-04 0.366E-04 -.250E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.417E-03 0.592E-03   0.284E-13 -.284E-13 0.355E-13   0.710E-14 -.888E-15 0.000E+00   0.729E-07 0.115E-07 -.703E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.666955     -0.983246     -0.561573
      1.53639      2.28621      5.36903        -0.666955      0.983246     -0.561573
      3.97279      0.03434      3.49807        -0.666955     -0.983246      0.561573
      3.33641      4.60676      7.93162         0.666955      0.983246      0.561573
      2.16840      2.20452      1.52603         1.209076      0.232782      0.867486
      0.26800      2.43658      5.95958        -1.209076     -0.232782      0.867486
      2.70440      4.52507      2.90752        -1.209076      0.232782     -0.867486
      4.60480      0.11603      7.34107         1.209076     -0.232782     -0.867486
      2.40716      3.03203      2.05362        -0.269300     -0.294053     -0.297672
      0.02924      1.60907      6.48717         0.269300      0.294053     -0.297672
      2.46564      0.71148      2.37993         0.269300     -0.294053      0.297672
      4.84356      3.92962      6.81348        -0.269300      0.294053      0.297672
      0.73287      1.45081      0.35202        -0.197108     -0.253104     -0.187235
      1.70353      3.19029      4.78557         0.197108      0.253104     -0.187235
      4.13993      3.77136      4.08153         0.197108     -0.253104      0.187235
      3.16927      0.86974      8.51508        -0.197108      0.253104      0.187235
      0.14082      2.42126      1.66879        -1.163354      0.325418      0.878615
      2.29558      2.21984      6.10234         1.163354     -0.325418      0.878615
      4.73198      0.10071      2.76476         1.163354      0.325418     -0.878615
      2.57722      4.54039      7.19831        -1.163354     -0.325418     -0.878615
      0.89513      3.16894      0.24385        -0.221460      0.984848     -0.530950
      1.54127      1.47216      4.67739         0.221460     -0.984848     -0.530950
      3.97767      0.84839      4.18970         0.221460      0.984848      0.530950
      3.33153      3.79271      8.62325        -0.221460     -0.984848      0.530950
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000417      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.17706324 eV

  energy  without entropy=     -122.17706324  energy(sigma->0) =     -122.17706324
 


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


    POTLOK:  cpu time    0.4069: real time    0.4073


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


 writing wavefunctions
     LOOP+:  cpu time   48.7286: real time   53.5527
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   112207. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      66502. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   wavefun   :       5689. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       51.203
                            User time (sec):       49.615
                          System time (sec):        1.588
                         Elapsed time (sec):       56.174
  
                   Maximum memory used (kb):      117152.
                   Average memory used (kb):           0.
  
                          Minor page faults:        34216
                          Major page faults:            0
                 Voluntary context switches:         2501
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           56.179670                                1   1
    2      brgrid                                0.001833                              1   2
    3      fft3d_mpi                             0.121793                            159   2
    4        fftbas_plan_mpi                       0.110613                          159   3
    5          dfftw_execute                         0.046732                        477   4
    6          map_backward                          0.026205                        144   4
    7            map_gather                            0.007570                       72   5
    8            map_scatter                           0.008673                       72   5
    9          map_forward                           0.033231                        174   4
   10            map_gather                            0.010138                       99   5
   11            map_scatter                           0.008080                       99   5
   12      spher                                 0.060223                              1   2
   13      phase                                 0.043536                              9   2
   14      setdij_                               0.012252                             13   2
   15      proj                                  0.189620                              8   2
   16        proj1                                 0.189537                           24   3
   17      orthch                                0.029172                              1   2
   18        overl                                 0.000229                            8   3
   19        redis_proj                            0.003338                           24   3
   20        redis_pw                              0.016660                           16   3
   21        orth1                                 0.003949                           16   3
   22        lincom                                0.003566                            8   3
   23      redis_pw_over_bands                   0.000001                              1   2
   24      set_dd_paw                            4.516271                             12   2
   25        set_rsgf_all                          0.000009                           12   3
   26      eddav                                38.332429                             15   2
   27        phase                                 0.607264                          120   3
   28        redis_proj                            0.168096                         5344   3
   29        redis_pw                              0.723242                         4248   3
   30        w1_copy                               0.162206                         4368   3
   31        fftwav_mpi                            2.579759                         1456   3
   32          fftwav                                2.577808                       1456   4
   33            fft3d                                 1.776018                     1456   5
   34        eccp                                  0.146235                          360   3
   35        truncate_high_frequency_w1            0.000351                         1816   3
   36        setup_precond                         0.063493                          360   3
   37        hamiltmu                             19.362309                         1456   3
   38          vhamil                                1.683693                       1456   4
   39          overl1                                0.130440                       1456   4
   40          vnlac0                               15.260331                       1456   4
   41            gemm                                 12.773402                    34944   5
   42            work_mul_crexp                        2.414266                    34944   5
   43          kinhamil                              2.107108                       1456   4
   44            fftext_mpi                            2.038824                     1456   5
   45              fft3d_mpi                             1.862613                   1456   6
   46                fft3d                                 1.860548                 1456   7
   47        overl                                 0.041124                         2552   3
   48        orth1                                 0.982506                         4368   3
   49        apply_precond                         0.044214                         1096   3
   50        w1_projall                           10.868125                         1096   3
   51          proj1                                10.865703                       1096   4
   52        pdssyex_zheevx                        0.193373                          120   3
   53        lincom                                0.081433                          120   3
   54      set_charge                            0.381948                             10   2
   55        soft_charge                           0.286098                           10   3
   56          fftwav_mpi                            0.208159                        160   4
   57            fftwav                                0.208066                      160   5
   58              fft3d                                 0.178542                    160   6
   59          pw_charge                             0.030001                        160   4
   60          fft3d_mpi                             0.010124                         10   4
   61            fftbas_plan_mpi                       0.006190                       10   5
   62              dfftw_execute                         0.002314                     30   6
   63              map_backward                          0.003578                     20   6
   64                map_gather                            0.001454                   20   7
   65                map_scatter                           0.000203                   20   7
   66        depsum                                0.004919                           10   3
   67        fft3d_mpi                             0.008872                           10   3
   68          fftbas_plan_mpi                       0.008559                         10   4
   69            dfftw_execute                         0.002911                       30   5
   70            map_backward                          0.005282                       20   5
   71              map_gather                            0.001866                     10   6
   72              map_scatter                           0.001244                     10   6
   73      brmix                                 0.012514                             10   2
   74        brpre                                 0.000262                           10   3
   75        setg0                                 0.005035                           11   3
   76        broyd                                 0.004157                           10   3
   77          brsav                                 0.000248                         96   4
   78          brget                                 0.000739                        309   4
   79      force_and_stress                      3.869082                              1   2
   80        set_charge                            0.037227                            1   3
   81          soft_charge                           0.027745                          1   4
   82            fftwav_mpi                            0.019840                       16   5
   83              fftwav                                0.019832                     16   6
   84                fft3d                                 0.017185                   16   7
   85            pw_charge                             0.002873                       16   5
   86            fft3d_mpi                             0.001010                        1   5
   87              fftbas_plan_mpi                       0.000617                      1   6
   88                dfftw_execute                         0.000222                    3   7
   89                map_backward                          0.000359                    2   7
   90                  map_gather                            0.000138                  2   8
   91                  map_scatter                           0.000020                  2   8
   92          depsum                                0.000442                          1   4
   93          fft3d_mpi                             0.000945                          1   4
   94            fftbas_plan_mpi                       0.000914                        1   5
   95              dfftw_execute                         0.000290                      3   6
   96              map_backward                          0.000585                      2   6
   97                map_gather                            0.000178                    1   7
   98                map_scatter                           0.000127                    1   7
   99        forloc                                0.006435                            1   3
  100        fornl                                 0.746713                            1   3
  101          phase                                 0.041806                          8   4
  102        fordep                                0.004718                            1   3
  103          setdij_                               0.004611                          6   4
  104        setdij_                               0.016194                           20   3
  105        set_dd_paw                            0.373969                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.001944                            1   3
  108        strelo                                0.003734                            1   3
  109        strenl                                2.631605                            1   3
  110          spher                                 0.843482                         19   4
  111          phase                                 0.400844                         72   4
  112          proj1                                 1.356291                        216   4
  113        fft3d_mpi                             0.008451                           11   3
  114          fftbas_plan_mpi                       0.008089                         11   4
  115            dfftw_execute                         0.003330                       33   5
  116            map_forward                           0.002012                       10   5
  117              map_gather                            0.000604                      5   6
  118              map_scatter                           0.000424                      5   6
  119            map_backward                          0.002436                       12   5
  120              map_gather                            0.000648                      6   6
  121              map_scatter                           0.000731                      6   6
  122        forhar                                0.009486                            2   3
  123        strehar                               0.003192                            1   3
  124        chggra                                0.004147                            1   3
  125          fft3d_mpi                             0.002307                          3   4
  126            fftbas_plan_mpi                       0.002209                        3   5
  127              dfftw_execute                         0.000887                      9   6
  128              map_forward                           0.000800                      4   6
  129                map_gather                            0.000265                    2   7
  130                map_scatter                           0.000182                    2   7
  131              map_backward                          0.000428                      2   6
  132                map_gather                            0.000080                    1   7
  133                map_scatter                           0.000122                    1   7
  134        brmix                                 0.001740                            1   3
  135          brpre                                 0.000025                          1   4
  136          setg0                                 0.000498                          1   4
  137          broyd                                 0.000853                          1   4
  138            brsav                                 0.000041                       16   5
  139            brget                                 0.000142                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 gemm                                   12.773402       34944
 proj1                                  12.411531        1336
 total_time                              8.608997           1
 set_dd_paw                              4.890229          13
 fft3d                                   3.832293        3088
 work_mul_crexp                          2.414266       34944
 eddav                                   2.308698          15
 vhamil                                  1.683693        1456
 phase                                   1.093450         209
 orth1                                   0.986455        4384
 spher                                   0.903706          20
 fftwav                                  0.833961        1632
 redis_pw                                0.739902        4264
 fornl                                   0.704907           1
 pdssyex_zheevx                          0.193373         120
 hamiltmu                                0.180737        1456
 fftext_mpi                              0.176211        1456
 redis_proj                              0.171433        5368
 w1_copy                                 0.162206        4368
 eccp                                    0.146235         360
 overl1                                  0.130440        1456
 set_charge                              0.090154          11
 lincom                                  0.084999         128
 vnlac0                                  0.072663        1456
 kinhamil                                0.068285        1456
 setup_precond                           0.063493         360
 dfftw_execute                           0.056686         585
 apply_precond                           0.044214        1096
 soft_charge                             0.041834          11
 overl                                   0.041353        2560
 setdij_                                 0.033057          39
 pw_charge                               0.032875         176
 strenl                                  0.030988           1
 map_gather                              0.022941         218
 map_scatter                             0.019805         218
 force_and_stress                        0.019527           1
 fft3d_mpi                               0.018375        1651
 map_forward                             0.016350         188
 map_backward                            0.015820         202
 forhar                                  0.009486           2
 forloc                                  0.006435           1
 fftbas_plan_mpi                         0.005589         195
 setg0                                   0.005533          12
 depsum                                  0.005361          11
 broyd                                   0.003839          11
 strelo                                  0.003734           1
 brmix                                   0.003424          11
 strehar                                 0.003192           1
 w1_projall                              0.002422        1096
 fftwav_mpi                              0.002053        1632
 strkin                                  0.001944           1
 chggra                                  0.001840           1
 brgrid                                  0.001833           1
 orthch                                  0.001431           1
 brget                                   0.000881         368
 truncate_high_frequency_w1              0.000351        1816
 brsav                                   0.000290         112
 brpre                                   0.000287          11
 fordep                                  0.000107           1
 proj                                    0.000082           8
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
  summed up times    56.1796700954437     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             56.179670           1
 eddav                                  38.332429          15
 hamiltmu                               19.362309        1456
 vnlac0                                 15.260331        1456
 gemm                                   12.773402       34944
 proj1                                  12.411531        1336
 w1_projall                             10.868125        1096
 set_dd_paw                              4.890239          13
 force_and_stress                        3.869082           1
 fft3d                                   3.832293        3088
 fftwav_mpi                              2.807758        1632
 fftwav                                  2.805706        1632
 strenl                                  2.631605           1
 work_mul_crexp                          2.414266       34944
 kinhamil                                2.107108        1456
 fftext_mpi                              2.038824        1456
 fft3d_mpi                               2.016114        1651
 vhamil                                  1.683693        1456
 phase                                   1.093450         209
 orth1                                   0.986455        4384
 spher                                   0.903706          20
 fornl                                   0.746713           1
 redis_pw                                0.739902        4264
 set_charge                              0.419175          11
 soft_charge                             0.313843          11
 pdssyex_zheevx                          0.193373         120
 proj                                    0.189620           8
 redis_proj                              0.171433        5368
 w1_copy                                 0.162206        4368
 eccp                                    0.146235         360
 fftbas_plan_mpi                         0.137191         195
 overl1                                  0.130440        1456
 lincom                                  0.084999         128
 setup_precond                           0.063493         360
 dfftw_execute                           0.056686         585
 apply_precond                           0.044214        1096
 overl                                   0.041353        2560
 map_backward                            0.038873         202
 map_forward                             0.036043         188
 setdij_                                 0.033057          39
 pw_charge                               0.032875         176
 orthch                                  0.029172           1
 map_gather                              0.022941         218
 map_scatter                             0.019805         218
 brmix                                   0.014254          11
 forhar                                  0.009486           2
 forloc                                  0.006435           1
 setg0                                   0.005533          12
 depsum                                  0.005361          11
 broyd                                   0.005010          11
 fordep                                  0.004718           1
 chggra                                  0.004147           1
 strelo                                  0.003734           1
 strehar                                 0.003192           1
 strkin                                  0.001944           1
 brgrid                                  0.001833           1
 brget                                   0.000881         368
 truncate_high_frequency_w1              0.000351        1816
 brsav                                   0.000290         112
 brpre                                   0.000287          11
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
 
Profiling took   0.027823  0.020303  0.003832  0.003789 seconds
Profiling took   0.035999 seconds
