 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:02:31
 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=    0.0058 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0205 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0015 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

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


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV =  90720
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2922
   dimension x,y,z NGX =    36 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    72 NGYF=   72 NGZF=  140
   support grid    NGXF=    72 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 25.79, 26.25 a.u.


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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  11.92 11.35 21.69*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      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  :      900.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


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


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


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

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

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

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

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


 total amount of memory used by VASP on root node   101247. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      56844. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   wavefun   :       4884. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 43
  (NGX  = 72   NGY  = 72   NGZ  =140)
  gives a total of  22747 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      56.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          368 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0017


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


    POTLOK:  cpu time    0.0320: real time    0.0420
    SETDIJ:  cpu time    0.3769: real time    0.3768
     EDDAV:  cpu time    1.3408: real time    1.3523
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.7507: real time    1.7720

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.4593347E+03  (-0.3420051E+04)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00125439
  eigenvalues    EBANDS =       -66.11760900
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       459.33473082 eV

  energy without entropy =      459.33598520  energy(sigma->0) =      459.33535801


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




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


     EDDAV:  cpu time    2.0687: real time    2.0834
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.0687: real time    2.0834

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.5110416E+03  (-0.4790643E+03)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -577.16043215
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -51.70683795 eV

  energy without entropy =      -51.70683795  energy(sigma->0) =      -51.70683795


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




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


     EDDAV:  cpu time    1.7487: real time    1.7503
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.7487: real time    1.7504

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.7660432E+02  (-0.7548789E+02)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.76474862
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.31115441 eV

  energy without entropy =     -128.31115441  energy(sigma->0) =     -128.31115441


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




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


     EDDAV:  cpu time    2.0967: real time    2.0974
       DOS:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    2.0967: real time    2.0980

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.5035197E+01  (-0.5022391E+01)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.79994536
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.34635116 eV

  energy without entropy =     -133.34635116  energy(sigma->0) =     -133.34635116


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




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


     EDDAV:  cpu time    1.8137: real time    1.8171
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0360: real time    0.0356
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.8517: real time    1.8539

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1113198E+00  (-0.1112712E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.7274376 magnetization 

 Broyden mixing:
  rms(total) = 0.19536E+01    rms(broyden)= 0.19531E+01
  rms(prec ) = 0.26905E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.91126515
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.45767095 eV

  energy without entropy =     -133.45767095  energy(sigma->0) =     -133.45767095


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




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


    POTLOK:  cpu time    0.0280: real time    0.0295
    SETDIJ:  cpu time    0.3769: real time    0.3775
     EDDAV:  cpu time    2.0197: real time    2.0201
       DOS:  cpu time    0.0010: real time    0.0008
    CHARGE:  cpu time    0.0320: real time    0.0324
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    2.4586: real time    2.4613

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.9764718E+01  (-0.1631621E+01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5747663 magnetization 

 Broyden mixing:
  rms(total) = 0.88137E+00    rms(broyden)= 0.88130E+00
  rms(prec ) = 0.11443E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3421
  1.3421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.16323886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41914531
  PAW double counting   =      2233.44316113    -2217.70075761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.21339098
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.69295259 eV

  energy without entropy =     -123.69295259  energy(sigma->0) =     -123.69295259


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




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


    POTLOK:  cpu time    0.0290: real time    0.0310
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    1.8467: real time    1.8461
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0320: real time    0.0322
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    2.2857: real time    2.2878

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1363450E+01  (-0.2289149E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5588285 magnetization 

 Broyden mixing:
  rms(total) = 0.40963E+00    rms(broyden)= 0.40960E+00
  rms(prec ) = 0.50564E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.84892562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.80678142
  PAW double counting   =      2368.69743739    -2353.16916151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.33776283
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.32950273 eV

  energy without entropy =     -122.32950273  energy(sigma->0) =     -122.32950273


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




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


    POTLOK:  cpu time    0.0290: real time    0.0296
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    1.9297: real time    1.9288
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0322
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    2.3696: real time    2.3692

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1773129E+00  (-0.4617546E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5682981 magnetization 

 Broyden mixing:
  rms(total) = 0.68452E-01    rms(broyden)= 0.68444E-01
  rms(prec ) = 0.92624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6146
  2.2543  1.2163  1.3732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.30717847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.67736015
  PAW double counting   =      2401.65875516    -2386.09687852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.60637653
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15218979 eV

  energy without entropy =     -122.15218979  energy(sigma->0) =     -122.15218979


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




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


    POTLOK:  cpu time    0.0280: real time    0.0300
    SETDIJ:  cpu time    0.3779: real time    0.3773
     EDDAV:  cpu time    1.9287: real time    1.9311
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0320: real time    0.0322
    MIXING:  cpu time    0.0020: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    2.3686: real time    2.3720

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.5674533E-02  (-0.4571289E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5665871 magnetization 

 Broyden mixing:
  rms(total) = 0.25224E-01    rms(broyden)= 0.25221E-01
  rms(prec ) = 0.32126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6700
  2.5108  1.1954  1.1954  1.7783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.99312893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97878335
  PAW double counting   =      2409.29250638    -2393.74982091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.20833264
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15786432 eV

  energy without entropy =     -122.15786432  energy(sigma->0) =     -122.15786432


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




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


    POTLOK:  cpu time    0.0280: real time    0.0305
    SETDIJ:  cpu time    0.3769: real time    0.3774
     EDDAV:  cpu time    1.6787: real time    1.6777
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0320: real time    0.0322
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    2.1177: real time    2.1196

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4571597E-02  (-0.1046525E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5659695 magnetization 

 Broyden mixing:
  rms(total) = 0.13749E-01    rms(broyden)= 0.13746E-01
  rms(prec ) = 0.17481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6099
  2.4984  0.8841  1.6318  1.6318  1.4033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.30741667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11016397
  PAW double counting   =      2413.21659852    -2397.67242214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.03148802
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16243592 eV

  energy without entropy =     -122.16243592  energy(sigma->0) =     -122.16243592


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




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


    POTLOK:  cpu time    0.0280: real time    0.0312
    SETDIJ:  cpu time    0.3779: real time    0.3773
     EDDAV:  cpu time    2.1267: real time    2.1279
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0320: real time    0.0326
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.5676: real time    2.5703

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3270829E-03  (-0.1649457E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5675261 magnetization 

 Broyden mixing:
  rms(total) = 0.60809E-02    rms(broyden)= 0.60780E-02
  rms(prec ) = 0.80617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5968
  2.6745  2.3501  1.4356  1.1162  1.1162  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.95347813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08901722
  PAW double counting   =      2413.10230353    -2397.55187736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.37085669
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16276300 eV

  energy without entropy =     -122.16276300  energy(sigma->0) =     -122.16276300


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




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


    POTLOK:  cpu time    0.0270: real time    0.0298
    SETDIJ:  cpu time    0.3779: real time    0.3770
     EDDAV:  cpu time    1.6787: real time    1.6782
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0320: real time    0.0322
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.1167: real time    2.1187

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1099139E-03  (-0.5540795E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5669893 magnetization 

 Broyden mixing:
  rms(total) = 0.14304E-02    rms(broyden)= 0.14299E-02
  rms(prec ) = 0.19464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5917
  2.7069  2.4767  1.4047  1.4047  0.9197  1.1148  1.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.30965459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10574570
  PAW double counting   =      2414.38653571    -2398.84094961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.02667855
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16287292 eV

  energy without entropy =     -122.16287292  energy(sigma->0) =     -122.16287292


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




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


    POTLOK:  cpu time    0.0290: real time    0.0298
    SETDIJ:  cpu time    0.3769: real time    0.3772
     EDDAV:  cpu time    2.0157: real time    2.0152
       DOS:  cpu time    0.0010: real time    2.1486
    CHARGE:  cpu time    0.0320: real time    0.0324
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    2.4556: real time    4.6047

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2468611E-04  (-0.1123328E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5667185 magnetization 

 Broyden mixing:
  rms(total) = 0.89981E-03    rms(broyden)= 0.89869E-03
  rms(prec ) = 0.11439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5755
  2.8408  2.2664  1.7714  1.5701  1.1743  0.9436  1.0187  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.27829847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10437707
  PAW double counting   =      2414.12632520    -2398.58055539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05687443
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16289760 eV

  energy without entropy =     -122.16289760  energy(sigma->0) =     -122.16289760


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




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


    POTLOK:  cpu time    0.0280: real time    0.0294
    SETDIJ:  cpu time    0.3769: real time    0.3770
     EDDAV:  cpu time    1.7217: real time    1.7207
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0320: real time    0.0322
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.1607: real time    2.1609

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1887355E-05  (-0.5955700E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5667734 magnetization 

 Broyden mixing:
  rms(total) = 0.38999E-03    rms(broyden)= 0.38994E-03
  rms(prec ) = 0.49235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6111
  2.8971  2.5561  2.0492  1.4140  1.4140  0.9156  1.0571  1.0983  1.0983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28286012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10604834
  PAW double counting   =      2414.10374401    -2398.55761292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05434723
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16289949 eV

  energy without entropy =     -122.16289949  energy(sigma->0) =     -122.16289949


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




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


    POTLOK:  cpu time    0.0280: real time    0.0302
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    1.5788: real time    1.5808
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.9837: real time    1.9883

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.7172976E-06  (-0.1810470E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5667734 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28098139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10553360
  PAW double counting   =      2414.10574019    -2398.55956061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.05576043
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.16290021 eV

  energy without entropy =     -122.16290021  energy(sigma->0) =     -122.16290021


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




 average (electrostatic) potential at core
  the test charge radii are     0.5412  0.5586  0.5531
  (the norm of the test charge is              1.0000)
       1-109.7534       2-109.7534       3-109.7534       4-109.7534       5-108.4287
       6-108.4287       7-108.4287       8-108.4287       9 -38.2410      10 -38.2410
      11 -38.2410      12 -38.2410      13 -36.5803      14 -36.5803      15 -36.5803
      16 -36.5803      17 -36.9600      18 -36.9600      19 -36.9600      20 -36.9600
      21 -36.8170      22 -36.8170      23 -36.8170      24 -36.8170
 
 
 
 E-fermi :  -1.8711     XC(G=0):  -7.5613     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6619      2.00000
      2     -21.6156      2.00000
      3     -21.0454      2.00000
      4     -21.0096      2.00000
      5     -12.9077      2.00000
      6     -12.7667      2.00000
      7     -12.6154      2.00000
      8     -12.3940      2.00000
      9      -8.9152      2.00000
     10      -8.7157      2.00000
     11      -8.3472      2.00000
     12      -8.3017      2.00000
     13      -7.0210      2.00000
     14      -7.0127      2.00000
     15      -6.6439      2.00000
     16      -6.6216      2.00000
     17      -6.5416      2.00000
     18      -6.5223      2.00000
     19      -6.0573      2.00000
     20      -5.8772      2.00000
     21      -4.4205      2.00000
     22      -4.4015      2.00000
     23      -3.3853      2.00000
     24      -3.0166      2.00000
     25      -2.9968      2.00000
     26      -2.4035      2.00000
     27      -2.2197      2.00000
     28      -2.1673      2.00000
     29       3.8061      0.00000
     30       4.0101      0.00000
     31       5.1621      0.00000
     32       5.2467      0.00000
     33       6.1639      0.00000
     34       7.3908      0.00000
     35       7.6411      0.00000
     36       7.7334      0.00000
     37       7.7407      0.00000
     38       7.9264      0.00000
     39       8.1774      0.00000
     40       8.7418      0.00000
     41       8.8969      0.00000
     42       9.0397      0.00000
     43       9.2605      0.00000
     44       9.3114      0.00000
     45       9.5315      0.00000
     46      10.2397      0.00000
     47      10.5091      0.00000
     48      10.7577      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6374      2.00000
      2     -21.6140      2.00000
      3     -21.0356      2.00000
      4     -21.0178      2.00000
      5     -12.8811      2.00000
      6     -12.8134      2.00000
      7     -12.7260      2.00000
      8     -12.6269      2.00000
      9      -8.8364      2.00000
     10      -8.7431      2.00000
     11      -8.1669      2.00000
     12      -8.0240      2.00000
     13      -7.1238      2.00000
     14      -7.0194      2.00000
     15      -6.8183      2.00000
     16      -6.5023      2.00000
     17      -6.4364      2.00000
     18      -6.3179      2.00000
     19      -6.1747      2.00000
     20      -6.1059      2.00000
     21      -4.4169      2.00000
     22      -4.4035      2.00000
     23      -3.1586      2.00000
     24      -2.9910      2.00000
     25      -2.6887      2.00000
     26      -2.3070      2.00000
     27      -2.2508      2.00000
     28      -2.1152      2.00000
     29       3.5461      0.00000
     30       4.0300      0.00000
     31       4.8298      0.00000
     32       5.4771      0.00000
     33       5.9507      0.00000
     34       6.0913      0.00000
     35       6.5759      0.00000
     36       7.5527      0.00000
     37       7.8285      0.00000
     38       7.9783      0.00000
     39       8.4239      0.00000
     40       8.7885      0.00000
     41       8.8874      0.00000
     42       9.2119      0.00000
     43       9.4906      0.00000
     44       9.6751      0.00000
     45       9.7898      0.00000
     46       9.9238      0.00000
     47      10.3651      0.00000
     48      10.4744      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5047      2.00000
      2     -21.4750      2.00000
      3     -21.1896      2.00000
      4     -21.1786      2.00000
      5     -12.7673      2.00000
      6     -12.7332      2.00000
      7     -12.6703      2.00000
      8     -12.5068      2.00000
      9      -8.8702      2.00000
     10      -8.5683      2.00000
     11      -8.5623      2.00000
     12      -8.4117      2.00000
     13      -7.0248      2.00000
     14      -6.9947      2.00000
     15      -6.6552      2.00000
     16      -6.5866      2.00000
     17      -6.5809      2.00000
     18      -6.4689      2.00000
     19      -5.9942      2.00000
     20      -5.8891      2.00000
     21      -4.4884      2.00000
     22      -4.1312      2.00000
     23      -3.9200      2.00000
     24      -3.3859      2.00000
     25      -2.6342      2.00000
     26      -2.5874      2.00000
     27      -2.2844      2.00000
     28      -2.0664      2.00000
     29       4.5437      0.00000
     30       5.0612      0.00000
     31       5.5166      0.00000
     32       6.0698      0.00000
     33       6.5907      0.00000
     34       6.8007      0.00000
     35       6.9165      0.00000
     36       7.4091      0.00000
     37       7.7660      0.00000
     38       7.9836      0.00000
     39       8.5359      0.00000
     40       8.7882      0.00000
     41       8.8091      0.00000
     42       8.8391      0.00000
     43       8.9513      0.00000
     44       9.5547      0.00000
     45       9.7512      0.00000
     46      10.2935      0.00000
     47      10.6376      0.00000
     48      10.6742      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4868      2.00000
      2     -21.4718      2.00000
      3     -21.1822      2.00000
      4     -21.1768      2.00000
      5     -12.8091      2.00000
      6     -12.7948      2.00000
      7     -12.7685      2.00000
      8     -12.6668      2.00000
      9      -8.7137      2.00000
     10      -8.6059      2.00000
     11      -8.3158      2.00000
     12      -8.2289      2.00000
     13      -7.0756      2.00000
     14      -7.0163      2.00000
     15      -6.8801      2.00000
     16      -6.6270      2.00000
     17      -6.4433      2.00000
     18      -6.3623      2.00000
     19      -6.1078      2.00000
     20      -6.0902      2.00000
     21      -4.3140      2.00000
     22      -4.1559      2.00000
     23      -3.6274      2.00000
     24      -3.4547      2.00000
     25      -2.4887      2.00000
     26      -2.3554      2.00000
     27      -2.2196      2.00000
     28      -2.0500      2.00000
     29       4.4785      0.00000
     30       4.8627      0.00000
     31       5.5313      0.00000
     32       5.7330      0.00000
     33       5.9462      0.00000
     34       6.2973      0.00000
     35       6.6121      0.00000
     36       6.9536      0.00000
     37       7.7961      0.00000
     38       7.9636      0.00000
     39       8.0987      0.00000
     40       8.6683      0.00000
     41       8.8924      0.00000
     42       9.1920      0.00000
     43       9.3944      0.00000
     44       9.5234      0.00000
     45       9.8384      0.00000
     46      10.0794      0.00000
     47      10.4252      0.00000
     48      10.6384      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6395      2.00000
      2     -21.6395      2.00000
      3     -21.0268      2.00000
      4     -21.0268      2.00000
      5     -12.8619      2.00000
      6     -12.8618      2.00000
      7     -12.4799      2.00000
      8     -12.4799      2.00000
      9      -8.8258      2.00000
     10      -8.8258      2.00000
     11      -8.3139      2.00000
     12      -8.3139      2.00000
     13      -7.0259      2.00000
     14      -7.0259      2.00000
     15      -6.6163      2.00000
     16      -6.6163      2.00000
     17      -6.5253      2.00000
     18      -6.5253      2.00000
     19      -5.9906      2.00000
     20      -5.9906      2.00000
     21      -4.4141      2.00000
     22      -4.4141      2.00000
     23      -3.2486      2.00000
     24      -3.2486      2.00000
     25      -2.6484      2.00000
     26      -2.6484      2.00000
     27      -2.1903      2.00000
     28      -2.1903      2.00000
     29       3.9439      0.00000
     30       3.9439      0.00000
     31       5.2348      0.00000
     32       5.2348      0.00000
     33       6.6476      0.00000
     34       6.6476      0.00000
     35       7.4614      0.00000
     36       7.4614      0.00000
     37       8.0556      0.00000
     38       8.0556      0.00000
     39       8.5064      0.00000
     40       8.5064      0.00000
     41       8.9067      0.00000
     42       8.9067      0.00000
     43       9.1070      0.00000
     44       9.1070      0.00000
     45       9.7033      0.00000
     46       9.7033      0.00000
     47      10.7260      0.00000
     48      10.7460      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6258      2.00000
      2     -21.6258      2.00000
      3     -21.0265      2.00000
      4     -21.0265      2.00000
      5     -12.8570      2.00000
      6     -12.8570      2.00000
      7     -12.6666      2.00000
      8     -12.6666      2.00000
      9      -8.7943      2.00000
     10      -8.7943      2.00000
     11      -8.0897      2.00000
     12      -8.0897      2.00000
     13      -7.0902      2.00000
     14      -7.0901      2.00000
     15      -6.6531      2.00000
     16      -6.6531      2.00000
     17      -6.3776      2.00000
     18      -6.3776      2.00000
     19      -6.1351      2.00000
     20      -6.1351      2.00000
     21      -4.4072      2.00000
     22      -4.4072      2.00000
     23      -3.0807      2.00000
     24      -3.0807      2.00000
     25      -2.5055      2.00000
     26      -2.5055      2.00000
     27      -2.1735      2.00000
     28      -2.1735      2.00000
     29       3.9622      0.00000
     30       3.9622      0.00000
     31       4.7933      0.00000
     32       4.7933      0.00000
     33       6.1484      0.00000
     34       6.1484      0.00000
     35       7.1877      0.00000
     36       7.1877      0.00000
     37       7.7954      0.00000
     38       7.7954      0.00000
     39       8.5595      0.00000
     40       8.5595      0.00000
     41       9.1754      0.00000
     42       9.1754      0.00000
     43       9.3006      0.00000
     44       9.3006      0.00000
     45       9.6879      0.00000
     46       9.6879      0.00000
     47      10.4956      0.00000
     48      10.4970      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4902      2.00000
      2     -21.4902      2.00000
      3     -21.1837      2.00000
      4     -21.1837      2.00000
      5     -12.7650      2.00000
      6     -12.7650      2.00000
      7     -12.5744      2.00000
      8     -12.5744      2.00000
      9      -8.7547      2.00000
     10      -8.7547      2.00000
     11      -8.4552      2.00000
     12      -8.4552      2.00000
     13      -6.9974      2.00000
     14      -6.9974      2.00000
     15      -6.6344      2.00000
     16      -6.6344      2.00000
     17      -6.5172      2.00000
     18      -6.5172      2.00000
     19      -5.9462      2.00000
     20      -5.9462      2.00000
     21      -4.3685      2.00000
     22      -4.3685      2.00000
     23      -3.6091      2.00000
     24      -3.6091      2.00000
     25      -2.6150      2.00000
     26      -2.6150      2.00000
     27      -2.1533      2.00000
     28      -2.1533      2.00000
     29       4.8032      0.00000
     30       4.8032      0.00000
     31       5.9611      0.00000
     32       5.9611      0.00000
     33       6.4690      0.00000
     34       6.4690      0.00000
     35       7.1398      0.00000
     36       7.1398      0.00000
     37       7.7804      0.00000
     38       7.7804      0.00000
     39       8.5527      0.00000
     40       8.5527      0.00000
     41       8.8028      0.00000
     42       8.8028      0.00000
     43       9.5557      0.00000
     44       9.5557      0.00000
     45      10.0266      0.00000
     46      10.0267      0.00000
     47      10.5698      0.00000
     48      10.5769      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4794      2.00000
      2     -21.4794      2.00000
      3     -21.1795      2.00000
      4     -21.1795      2.00000
      5     -12.8069      2.00000
      6     -12.8069      2.00000
      7     -12.7135      2.00000
      8     -12.7135      2.00000
      9      -8.6414      2.00000
     10      -8.6414      2.00000
     11      -8.2959      2.00000
     12      -8.2959      2.00000
     13      -7.0141      2.00000
     14      -7.0141      2.00000
     15      -6.8093      2.00000
     16      -6.8092      2.00000
     17      -6.3614      2.00000
     18      -6.3614      2.00000
     19      -6.1175      2.00000
     20      -6.1175      2.00000
     21      -4.2385      2.00000
     22      -4.2385      2.00000
     23      -3.5365      2.00000
     24      -3.5365      2.00000
     25      -2.4015      2.00000
     26      -2.4015      2.00000
     27      -2.1510      2.00000
     28      -2.1510      2.00000
     29       4.7389      0.00000
     30       4.7389      0.00000
     31       5.6160      0.00000
     32       5.6160      0.00000
     33       6.1541      0.00000
     34       6.1541      0.00000
     35       6.6849      0.00000
     36       6.6849      0.00000
     37       7.6072      0.00000
     38       7.6072      0.00000
     39       8.3855      0.00000
     40       8.3855      0.00000
     41       9.1008      0.00000
     42       9.1008      0.00000
     43       9.6158      0.00000
     44       9.6158      0.00000
     45      10.0935      0.00000
     46      10.0935      0.00000
     47      10.2814      0.00000
     48      10.2814      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.545  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.112  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.112  -0.001  -0.000  26.587  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.108   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.927  -0.000
 -0.000   0.001   0.000   0.000   0.109  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.422   0.028   0.252   0.019  -0.047  -0.113   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.028   0.002   0.005  -0.001  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.252   0.005   0.046   0.001   0.011   0.015  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001   0.001   1.208   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.038   0.006  -0.007
 -0.047  -0.000   0.011   0.009   1.147  -0.135  -0.001   0.041  -0.001  -0.000   0.020  -0.000  -0.007   0.005   0.001  -0.011
 -0.113   0.001   0.015   0.021  -0.135   0.941  -0.000  -0.001   0.040  -0.000  -0.000   0.020  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.000   0.020  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.020  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.038   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.032  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.000   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.001  -0.031  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0320: real time    0.0322
    FORLOC:  cpu time    0.0060: real time    0.0058
    FORNL :  cpu time    0.6249: real time    0.6243
    STRESS:  cpu time    2.0907: real time    2.0904
    FORCOR:  cpu time    0.0290: real time    0.0294
    FORHAR:  cpu time    0.0100: real time    0.0099
    MIXING:  cpu time    0.0020: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.51533   427.84512   333.91465     0.00000    -0.00000    -0.00000
  E(xc)    -238.95265  -239.04090  -239.77789    -0.00000     0.00000    -0.00000
  Local    -998.36686  -817.45494  -584.73930    -0.00001     0.00003     0.00002
  n-local  -203.07093  -216.61063  -218.26757    -0.04622     0.00000    -0.00000
  augment     8.29472     9.09127     9.65862    -0.00000     0.00000     0.00000
  Kinetic  1155.45204  1176.58899  1203.87593     0.16103     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94048     2.47140     5.31589     0.00000     0.00000     0.00000
  in kB      71.43158    19.74568    42.47226     0.00000     0.00000     0.00000
  external pressure =       44.55 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.997E+01 -.185E+01 0.410E+01   0.305E-03 -.169E-03 0.448E-04
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.997E+01 0.185E+01 0.410E+01   -.305E-03 0.169E-03 0.449E-04
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.997E+01 -.185E+01 -.410E+01   -.305E-03 -.169E-03 -.449E-04
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.997E+01 0.185E+01 -.410E+01   0.305E-03 0.169E-03 -.448E-04
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   0.270E-03 -.213E-03 -.125E-03
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   -.270E-03 0.213E-03 -.125E-03
   0.844E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   -.270E-03 -.213E-03 0.125E-03
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   0.270E-03 0.213E-03 0.125E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.545E-05 -.775E-04 -.397E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.546E-05 0.775E-04 -.396E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.546E-05 -.775E-04 0.396E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.546E-05 0.775E-04 0.397E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.924E+00 0.481E+01 0.318E+01   0.143E-04 0.429E-04 0.308E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.924E+00 -.481E+01 0.318E+01   -.143E-04 -.429E-04 0.308E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.924E+00 0.481E+01 -.318E+01   -.143E-04 0.429E-04 -.308E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.924E+00 -.481E+01 -.318E+01   0.143E-04 -.429E-04 -.308E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.452E+01 -.318E+00 -.432E+01   0.253E-04 -.158E-04 -.396E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.452E+01 0.318E+00 -.432E+01   -.253E-04 0.158E-04 -.396E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.452E+01 -.318E+00 0.432E+01   -.253E-04 -.158E-04 0.396E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.452E+01 0.318E+00 0.432E+01   0.253E-04 0.158E-04 0.396E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.338E-01 -.460E+01 0.404E+01   -.133E-05 -.461E-04 0.232E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.338E-01 0.460E+01 0.404E+01   0.132E-05 0.461E-04 0.232E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.338E-01 -.460E+01 -.404E+01   0.133E-05 -.461E-04 -.232E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.338E-01 0.460E+01 -.404E+01   -.133E-05 0.461E-04 -.232E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.592E-03   0.284E-13 -.284E-13 0.355E-13   -.444E-14 0.888E-15 -.888E-15   0.723E-07 0.120E-07 -.704E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.670612     -0.983295     -0.559511
      1.53639      2.28621      5.36903        -0.670612      0.983295     -0.559511
      3.97279      0.03434      3.49807        -0.670612     -0.983295      0.559511
      3.33641      4.60676      7.93162         0.670612      0.983295      0.559511
      2.16840      2.20452      1.52603         1.208434      0.230158      0.866532
      0.26800      2.43658      5.95958        -1.208434     -0.230158      0.866532
      2.70440      4.52507      2.90752        -1.208434      0.230158     -0.866532
      4.60480      0.11603      7.34107         1.208434     -0.230158     -0.866532
      2.40716      3.03203      2.05362        -0.268068     -0.290922     -0.295526
      0.02924      1.60907      6.48717         0.268068      0.290922     -0.295526
      2.46564      0.71148      2.37993         0.268068     -0.290922      0.295526
      4.84356      3.92962      6.81348        -0.268068      0.290922      0.295526
      0.73287      1.45081      0.35202        -0.198189     -0.255853     -0.189428
      1.70353      3.19029      4.78557         0.198189      0.255853     -0.189428
      4.13993      3.77136      4.08153         0.198189     -0.255853      0.189428
      3.16927      0.86974      8.51508        -0.198189      0.255853      0.189428
      0.14082      2.42126      1.66879        -1.166346      0.325536      0.880648
      2.29558      2.21984      6.10234         1.166346     -0.325536      0.880648
      4.73198      0.10071      2.76476         1.166346      0.325536     -0.880648
      2.57722      4.54039      7.19831        -1.166346     -0.325536     -0.880648
      0.89513      3.16894      0.24385        -0.221992      0.987407     -0.533503
      1.54127      1.47216      4.67739         0.221992     -0.987407     -0.533503
      3.97767      0.84839      4.18970         0.221992      0.987407      0.533503
      3.33153      3.79271      8.62325        -0.221992     -0.987407      0.533503
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.16290021 eV

  energy  without entropy=     -122.16290021  energy(sigma->0) =     -122.16290021
 


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


    POTLOK:  cpu time    0.4039: real time    0.4055


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


 writing wavefunctions
     LOOP+:  cpu time   37.1334: real time   39.3491
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   101247. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      56844. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   wavefun   :       4884. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       39.296
                            User time (sec):       37.907
                          System time (sec):        1.389
                         Elapsed time (sec):       41.722
  
                   Maximum memory used (kb):      106224.
                   Average memory used (kb):           0.
  
                          Minor page faults:        30201
                          Major page faults:            0
                 Voluntary context switches:         1960
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           41.727966                                1   1
    2      brgrid                                0.002245                              1   2
    3      fft3d_mpi                             0.112425                            159   2
    4        fftbas_plan_mpi                       0.101998                          159   3
    5          dfftw_execute                         0.046777                        477   4
    6          map_backward                          0.021515                        144   4
    7            map_gather                            0.005917                       72   5
    8            map_scatter                           0.006088                       72   5
    9          map_forward                           0.029425                        174   4
   10            map_gather                            0.007544                       99   5
   11            map_scatter                           0.008397                       99   5
   12      spher                                 0.050602                              1   2
   13      phase                                 0.037526                              9   2
   14      setdij_                               0.012409                             13   2
   15      proj                                  0.135504                              8   2
   16        proj1                                 0.135422                           24   3
   17      orthch                                0.025222                              1   2
   18        overl                                 0.000222                            8   3
   19        redis_proj                            0.003096                           24   3
   20        redis_pw                              0.013764                           16   3
   21        orth1                                 0.003598                           16   3
   22        lincom                                0.003279                            8   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.513011                             12   2
   25        set_rsgf_all                          0.000009                           12   3
   26      eddav                                27.612923                             15   2
   27        phase                                 0.518836                          120   3
   28        redis_proj                            0.135986                         5248   3
   29        redis_pw                              0.615532                         4176   3
   30        w1_copy                               0.134378                         4296   3
   31        fftwav_mpi                            2.066794                         1432   3
   32          fftwav                                2.065323                       1432   4
   33            fft3d                                 1.417641                     1432   5
   34        eccp                                  0.117144                          360   3
   35        truncate_high_frequency_w1            0.000361                         1792   3
   36        setup_precond                         0.053960                          360   3
   37        hamiltmu                             13.597862                         1432   3
   38          vhamil                                1.348920                       1432   4
   39          overl1                                0.114038                       1432   4
   40          vnlac0                               10.285272                       1432   4
   41            gemm                                  8.517217                    34368   5
   42            work_mul_crexp                        1.707407                    34368   5
   43          kinhamil                              1.717718                       1432   4
   44            fftext_mpi                            1.661294                     1432   5
   45              fft3d_mpi                             1.532158                   1432   6
   46                fft3d                                 1.530564                 1432   7
   47        overl                                 0.037377                         2504   3
   48        orth1                                 0.795695                         4296   3
   49        apply_precond                         0.031173                         1072   3
   50        w1_projall                            7.208937                         1072   3
   51          proj1                                 7.206621                       1072   4
   52        pdssyex_zheevx                        0.188757                          120   3
   53        lincom                                0.072700                          120   3
   54      set_charge                            0.324200                             10   2
   55        soft_charge                           0.239584                           10   3
   56          fftwav_mpi                            0.185829                        160   4
   57            fftwav                                0.185735                      160   5
   58              fft3d                                 0.161116                    160   6
   59          pw_charge                             0.026406                        160   4
   60          fft3d_mpi                             0.009021                         10   4
   61            fftbas_plan_mpi                       0.005559                       10   5
   62              dfftw_execute                         0.002039                     30   6
   63              map_backward                          0.003252                     20   6
   64                map_gather                            0.001238                   20   7
   65                map_scatter                           0.000190                   20   7
   66        depsum                                0.004907                           10   3
   67        fft3d_mpi                             0.007732                           10   3
   68          fftbas_plan_mpi                       0.007419                         10   4
   69            dfftw_execute                         0.002949                       30   5
   70            map_backward                          0.004128                       20   5
   71              map_gather                            0.001186                     10   6
   72              map_scatter                           0.000860                     10   6
   73      brmix                                 0.011303                             10   2
   74        brpre                                 0.000228                           10   3
   75        setg0                                 0.004547                           11   3
   76        broyd                                 0.003794                           10   3
   77          brsav                                 0.000222                         96   4
   78          brget                                 0.000637                        309   4
   79      force_and_stress                      3.170760                              1   2
   80        set_charge                            0.032014                            1   3
   81          soft_charge                           0.023594                          1   4
   82            fftwav_mpi                            0.018400                       16   5
   83              fftwav                                0.018389                     16   6
   84                fft3d                                 0.016061                   16   7
   85            pw_charge                             0.002492                       16   5
   86            fft3d_mpi                             0.000913                        1   5
   87              fftbas_plan_mpi                       0.000562                      1   6
   88                dfftw_execute                         0.000204                    3   7
   89                map_backward                          0.000330                    2   7
   90                  map_gather                            0.000122                  2   8
   91                  map_scatter                           0.000019                  2   8
   92          depsum                                0.000461                          1   4
   93          fft3d_mpi                             0.000811                          1   4
   94            fftbas_plan_mpi                       0.000776                        1   5
   95              dfftw_execute                         0.000297                      3   6
   96              map_backward                          0.000447                      2   6
   97                map_gather                            0.000118                    1   7
   98                map_scatter                           0.000086                    1   7
   99        forloc                                0.005843                            1   3
  100        fornl                                 0.619599                            1   3
  101          phase                                 0.035550                          8   4
  102        fordep                                0.004694                            1   3
  103          setdij_                               0.004594                          6   4
  104        setdij_                               0.015106                           20   3
  105        set_dd_paw                            0.374111                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.001755                            1   3
  108        strelo                                0.003338                            1   3
  109        strenl                                2.070749                            1   3
  110          spher                                 0.698016                         19   4
  111          phase                                 0.328201                         72   4
  112          proj1                                 1.030935                        216   4
  113        fft3d_mpi                             0.007571                           11   3
  114          fftbas_plan_mpi                       0.007211                         11   4
  115            dfftw_execute                         0.003333                       33   5
  116            map_forward                           0.001737                       10   5
  117              map_gather                            0.000446                      5   6
  118              map_scatter                           0.000443                      5   6
  119            map_backward                          0.001854                       12   5
  120              map_gather                            0.000492                      6   6
  121              map_scatter                           0.000507                      6   6
  122        forhar                                0.008604                            2   3
  123        strehar                               0.002870                            1   3
  124        chggra                                0.003764                            1   3
  125          fft3d_mpi                             0.002040                          3   4
  126            fftbas_plan_mpi                       0.001945                        3   5
  127              dfftw_execute                         0.000896                      9   6
  128              map_forward                           0.000714                      4   6
  129                map_gather                            0.000194                    2   7
  130                map_scatter                           0.000184                    2   7
  131              map_backward                          0.000246                      2   6
  132                map_gather                            0.000069                    1   7
  133                map_scatter                           0.000083                    1   7
  134        brmix                                 0.001588                            1   3
  135          brpre                                 0.000022                          1   4
  136          setg0                                 0.000453                          1   4
  137          broyd                                 0.000810                          1   4
  138            brsav                                 0.000041                       16   5
  139            brget                                 0.000129                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 gemm                                    8.517217       34368
 proj1                                   8.372978        1312
 total_time                              5.719836           1
 set_dd_paw                              4.887111          13
 fft3d                                   3.125382        3040
 eddav                                   2.037432          15
 work_mul_crexp                          1.707407       34368
 vhamil                                  1.348920        1432
 phase                                   0.920113         209
 orth1                                   0.799293        4312
 spher                                   0.748618          20
 fftwav                                  0.674629        1608
 redis_pw                                0.629295        4192
 fornl                                   0.584049           1
 pdssyex_zheevx                          0.188757         120
 redis_proj                              0.139082        5272
 w1_copy                                 0.134378        4296
 hamiltmu                                0.131914        1432
 fftext_mpi                              0.129136        1432
 eccp                                    0.117144         360
 overl1                                  0.114038        1432
 set_charge                              0.079125          11
 lincom                                  0.075979         128
 vnlac0                                  0.060648        1432
 dfftw_execute                           0.056495         585
 kinhamil                                0.056424        1432
 setup_precond                           0.053960         360
 overl                                   0.037599        2512
 setdij_                                 0.032109          39
 apply_precond                           0.031173        1072
 pw_charge                               0.028898         176
 soft_charge                             0.020116          11
 force_and_stress                        0.019154           1
 map_gather                              0.017326         218
 map_scatter                             0.016857         218
 fft3d_mpi                               0.016637        1627
 map_backward                            0.014796         202
 map_forward                             0.014668         188
 strenl                                  0.013596           1
 forhar                                  0.008604           2
 forloc                                  0.005843           1
 depsum                                  0.005368          11
 fftbas_plan_mpi                         0.005327         195
 setg0                                   0.005000          12
 broyd                                   0.003575          11
 strelo                                  0.003338           1
 brmix                                   0.003036          11
 strehar                                 0.002870           1
 w1_projall                              0.002316        1072
 brgrid                                  0.002245           1
 strkin                                  0.001755           1
 chggra                                  0.001724           1
 fftwav_mpi                              0.001576        1608
 orthch                                  0.001263           1
 brget                                   0.000766         368
 truncate_high_frequency_w1              0.000361        1792
 brsav                                   0.000263         112
 brpre                                   0.000250          11
 fordep                                  0.000100           1
 proj                                    0.000083           8
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    41.7279660701752     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             41.727966           1
 eddav                                  27.612923          15
 hamiltmu                               13.597862        1432
 vnlac0                                 10.285272        1432
 gemm                                    8.517217       34368
 proj1                                   8.372978        1312
 w1_projall                              7.208937        1072
 set_dd_paw                              4.887121          13
 force_and_stress                        3.170760           1
 fft3d                                   3.125382        3040
 fftwav_mpi                              2.271023        1608
 fftwav                                  2.269447        1608
 strenl                                  2.070749           1
 kinhamil                                1.717718        1432
 work_mul_crexp                          1.707407       34368
 fft3d_mpi                               1.672671        1627
 fftext_mpi                              1.661294        1432
 vhamil                                  1.348920        1432
 phase                                   0.920113         209
 orth1                                   0.799293        4312
 spher                                   0.748618          20
 redis_pw                                0.629295        4192
 fornl                                   0.619599           1
 set_charge                              0.356214          11
 soft_charge                             0.263178          11
 pdssyex_zheevx                          0.188757         120
 redis_proj                              0.139082        5272
 proj                                    0.135504           8
 w1_copy                                 0.134378        4296
 fftbas_plan_mpi                         0.125470         195
 eccp                                    0.117144         360
 overl1                                  0.114038        1432
 lincom                                  0.075979         128
 dfftw_execute                           0.056495         585
 setup_precond                           0.053960         360
 overl                                   0.037599        2512
 setdij_                                 0.032109          39
 map_forward                             0.031876         188
 map_backward                            0.031771         202
 apply_precond                           0.031173        1072
 pw_charge                               0.028898         176
 orthch                                  0.025222           1
 map_gather                              0.017326         218
 map_scatter                             0.016857         218
 brmix                                   0.012891          11
 forhar                                  0.008604           2
 forloc                                  0.005843           1
 depsum                                  0.005368          11
 setg0                                   0.005000          12
 fordep                                  0.004694           1
 broyd                                   0.004604          11
 chggra                                  0.003764           1
 strelo                                  0.003338           1
 strehar                                 0.002870           1
 brgrid                                  0.002245           1
 strkin                                  0.001755           1
 brget                                   0.000766         368
 truncate_high_frequency_w1              0.000361        1792
 brsav                                   0.000263         112
 brpre                                   0.000250          11
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.026388  0.017355  0.003840  0.003813 seconds
Profiling took   0.031389 seconds
