 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:22:41
 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=    0.0305 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1896 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0076 (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 =  57600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1928
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   60
   dimension x,y,z NGXF=    64 NGYF=   60 NGZF=  120
   support grid    NGXF=    64 NGYF=   60 NGZF=  120
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.92, 10.75, 11.25 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.83, 21.49, 22.50 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   57
 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  =  700.0 eV  51.45 Ry    7.17 a.u.  10.51 10.01 19.13*2*pi/ulx,y,z
   ENINI  =  700.0     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  :      700.00
  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:    8435
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    8415
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    8428
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    8434
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    8446
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    8394
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    8452
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    8438

 maximum and minimum number of plane-waves per node :      8452     8394

 maximum number of plane-waves:      8452
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   19
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -19

 WARNING: aliasing errors must be expected set NGX to  42 to avoid them
 WARNING: aliasing errors must be expected set NGY to  42 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  78 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    78361. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39002. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   wavefun   :       3397. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 39
  (NGX  = 64   NGY  = 60   NGZ  =120)
  gives a total of  17199 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          168 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0016


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


    POTLOK:  cpu time    0.0190: real time    0.0297
    SETDIJ:  cpu time    0.3769: real time    0.3762
     EDDAV:  cpu time    0.7899: real time    0.7896
       DOS:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    1.1858: real time    1.1959

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.3848621E+03  (-0.3029400E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00257129
  eigenvalues    EBANDS =      -139.71583764
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       384.86207681 eV

  energy without entropy =      384.86464810  energy(sigma->0) =      384.86336245


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




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


     EDDAV:  cpu time    1.1608: real time    1.1789
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.1608: real time    1.1791

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4519762E+03  (-0.4300430E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -591.69456288
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.11407714 eV

  energy without entropy =      -67.11407714  energy(sigma->0) =      -67.11407714


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




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


     EDDAV:  cpu time    0.9938: real time    1.0068
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9938: real time    1.0069

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6243401E+02  (-0.6155754E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -654.12857021
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.54808447 eV

  energy without entropy =     -129.54808447  energy(sigma->0) =     -129.54808447


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




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


     EDDAV:  cpu time    1.2008: real time    1.2022
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2008: real time    1.2024

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3314787E+01  (-0.3308977E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -657.44335682
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.86287108 eV

  energy without entropy =     -132.86287108  energy(sigma->0) =     -132.86287108


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




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


     EDDAV:  cpu time    0.9829: real time    1.0098
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0211
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.0058: real time    1.0318

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3535903E-01  (-0.3534106E-01)
 number of electron      55.9999979 magnetization 
 augmentation part        0.6603971 magnetization 

 Broyden mixing:
  rms(total) = 0.19587E+01    rms(broyden)= 0.19574E+01
  rms(prec ) = 0.26868E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -657.47871585
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.89823011 eV

  energy without entropy =     -132.89823011  energy(sigma->0) =     -132.89823011


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




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


    POTLOK:  cpu time    0.0170: real time    0.0185
    SETDIJ:  cpu time    0.3779: real time    0.3777
     EDDAV:  cpu time    1.1328: real time    1.1333
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0190: real time    0.0188
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.5488: real time    1.5496

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.9638216E+01  (-0.1572600E+01)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5218609 magnetization 

 Broyden mixing:
  rms(total) = 0.89001E+00    rms(broyden)= 0.88986E+00
  rms(prec ) = 0.11504E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3626
  1.3626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1165.16406474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.39971096
  PAW double counting   =      2206.12501011    -2190.18564836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.08401285
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.26001378 eV

  energy without entropy =     -123.26001378  energy(sigma->0) =     -123.26001378


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




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


    POTLOK:  cpu time    0.0160: real time    2.8705
    SETDIJ:  cpu time    0.3769: real time    0.3774
     EDDAV:  cpu time    1.0168: real time    1.0164
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0186
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.4288: real time    4.2839

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1352848E+01  (-0.2330888E+00)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5062402 magnetization 

 Broyden mixing:
  rms(total) = 0.40878E+00    rms(broyden)= 0.40871E+00
  rms(prec ) = 0.50263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7448
  1.2405  2.2491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.47112945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.85307818
  PAW double counting   =      2331.46078355    -2315.63102502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.76786423
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.90716586 eV

  energy without entropy =     -121.90716586  energy(sigma->0) =     -121.90716586


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




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


    POTLOK:  cpu time    0.0170: real time    0.0178
    SETDIJ:  cpu time    0.3779: real time    0.3775
     EDDAV:  cpu time    1.1658: real time    1.1687
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.5808: real time    1.5836

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1672665E+00  (-0.4669746E-01)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5195335 magnetization 

 Broyden mixing:
  rms(total) = 0.69697E-01    rms(broyden)= 0.69677E-01
  rms(prec ) = 0.94143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6182
  2.2604  1.2971  1.2971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1221.49329149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.70304610
  PAW double counting   =      2359.84168898    -2343.89628121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.54405287
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.73989939 eV

  energy without entropy =     -121.73989939  energy(sigma->0) =     -121.73989939


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




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


    POTLOK:  cpu time    0.0170: real time    0.0178
    SETDIJ:  cpu time    0.3769: real time    0.3775
     EDDAV:  cpu time    1.0168: real time    1.0161
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.4308: real time    1.4311

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4228247E-02  (-0.4455834E-02)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5172123 magnetization 

 Broyden mixing:
  rms(total) = 0.26619E-01    rms(broyden)= 0.26611E-01
  rms(prec ) = 0.33361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6432
  2.4846  1.1831  1.1831  1.7221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.48672187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.01650574
  PAW double counting   =      2370.50892692    -2354.58566609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.84616343
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74412764 eV

  energy without entropy =     -121.74412764  energy(sigma->0) =     -121.74412764


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




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


    POTLOK:  cpu time    0.0160: real time    0.0170
    SETDIJ:  cpu time    0.3779: real time    0.3775
     EDDAV:  cpu time    1.0038: real time    1.0054
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.4178: real time    1.4196

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4330598E-02  (-0.1055116E-02)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5172299 magnetization 

 Broyden mixing:
  rms(total) = 0.13386E-01    rms(broyden)= 0.13381E-01
  rms(prec ) = 0.17144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6002
  2.4943  1.6066  1.6066  0.9047  1.3887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.27914615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12153145
  PAW double counting   =      2373.75352694    -2357.82526263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.16809894
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74845823 eV

  energy without entropy =     -121.74845823  energy(sigma->0) =     -121.74845823


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




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


    POTLOK:  cpu time    0.0160: real time    0.0178
    SETDIJ:  cpu time    0.3779: real time    0.3773
     EDDAV:  cpu time    1.1388: real time    1.1416
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0200: real time    0.0192
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.5538: real time    1.5570

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4566031E-03  (-0.2071607E-03)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5189112 magnetization 

 Broyden mixing:
  rms(total) = 0.81030E-02    rms(broyden)= 0.80979E-02
  rms(prec ) = 0.10694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5614
  2.6945  2.2634  1.3819  1.0304  0.9991  0.9991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.06272969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10857374
  PAW double counting   =      2374.80163860    -2358.87047144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.37491716
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74891484 eV

  energy without entropy =     -121.74891484  energy(sigma->0) =     -121.74891484


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




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


    POTLOK:  cpu time    0.0160: real time    0.0180
    SETDIJ:  cpu time    0.3779: real time    0.3769
     EDDAV:  cpu time    0.9878: real time    0.9895
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.4018: real time    1.4042

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7333424E-04  (-0.6308681E-04)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5181606 magnetization 

 Broyden mixing:
  rms(total) = 0.18994E-02    rms(broyden)= 0.18976E-02
  rms(prec ) = 0.24279E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5476
  2.7655  2.3790  1.3311  1.3311  0.9052  1.0606  1.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.45769928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12889175
  PAW double counting   =      2376.98789830    -2361.06269220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.99437784
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74898817 eV

  energy without entropy =     -121.74898817  energy(sigma->0) =     -121.74898817


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




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


    POTLOK:  cpu time    0.0160: real time    0.0178
    SETDIJ:  cpu time    0.3769: real time    0.3770
     EDDAV:  cpu time    1.1248: real time    1.1243
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0180: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.5378: real time    1.5395

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3537838E-04  (-0.1624700E-04)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5178469 magnetization 

 Broyden mixing:
  rms(total) = 0.10128E-02    rms(broyden)= 0.10095E-02
  rms(prec ) = 0.12741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  2.8885  2.2568  2.0085  1.4642  1.1034  0.9970  0.9719  0.9719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.46555169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12894757
  PAW double counting   =      2377.31374842    -2361.38869683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.98646212
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74902355 eV

  energy without entropy =     -121.74902355  energy(sigma->0) =     -121.74902355


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




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


    POTLOK:  cpu time    0.0170: real time    2.3656
    SETDIJ:  cpu time    0.3769: real time    0.3772
     EDDAV:  cpu time    1.0008: real time    1.0003
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.4148: real time    3.7630

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4221965E-05  (-0.7974413E-06)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5179047 magnetization 

 Broyden mixing:
  rms(total) = 0.44041E-03    rms(broyden)= 0.44027E-03
  rms(prec ) = 0.56454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5782
  2.8888  2.5006  1.9275  1.4312  1.4312  0.9756  0.9756  1.0365  1.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.45624482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12929173
  PAW double counting   =      2377.45195512    -2361.52621451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.99680639
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74902777 eV

  energy without entropy =     -121.74902777  energy(sigma->0) =     -121.74902777


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




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


    POTLOK:  cpu time    0.0160: real time    0.0178
    SETDIJ:  cpu time    0.3779: real time    0.3770
     EDDAV:  cpu time    0.9309: real time    0.9306
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3248: real time    1.3256

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4367566E-06  (-0.1634348E-06)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5179047 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.46378839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12920582
  PAW double counting   =      2377.53377437    -2361.60810198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.98910913
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.74902821 eV

  energy without entropy =     -121.74902821  energy(sigma->0) =     -121.74902821


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




 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)
       1-109.7856       2-109.7856       3-109.7856       4-109.7856       5-108.5487
       6-108.5487       7-108.5487       8-108.5487       9 -38.2485      10 -38.2485
      11 -38.2485      12 -38.2485      13 -36.5871      14 -36.5871      15 -36.5871
      16 -36.5871      17 -36.9654      18 -36.9654      19 -36.9654      20 -36.9654
      21 -36.8224      22 -36.8224      23 -36.8224      24 -36.8224
 
 
 
 E-fermi :  -1.8838     XC(G=0):  -7.5657     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6924      2.00000
      2     -21.6462      2.00000
      3     -21.0773      2.00000
      4     -21.0417      2.00000
      5     -12.9100      2.00000
      6     -12.7691      2.00000
      7     -12.6182      2.00000
      8     -12.3974      2.00000
      9      -8.9108      2.00000
     10      -8.7122      2.00000
     11      -8.3418      2.00000
     12      -8.2976      2.00000
     13      -7.0125      2.00000
     14      -7.0052      2.00000
     15      -6.6338      2.00000
     16      -6.6151      2.00000
     17      -6.5349      2.00000
     18      -6.5143      2.00000
     19      -6.0508      2.00000
     20      -5.8708      2.00000
     21      -4.4111      2.00000
     22      -4.3948      2.00000
     23      -3.3753      2.00000
     24      -3.0056      2.00000
     25      -2.9870      2.00000
     26      -2.3885      2.00000
     27      -2.2051      2.00000
     28      -2.1553      2.00000
     29       3.8003      0.00000
     30       4.0043      0.00000
     31       5.1579      0.00000
     32       5.2445      0.00000
     33       6.1676      0.00000
     34       7.3820      0.00000
     35       7.6451      0.00000
     36       7.7385      0.00000
     37       7.7418      0.00000
     38       7.9303      0.00000
     39       8.1801      0.00000
     40       8.7469      0.00000
     41       8.8992      0.00000
     42       9.0481      0.00000
     43       9.2667      0.00000
     44       9.3102      0.00000
     45       9.5362      0.00000
     46      10.2481      0.00000
     47      10.5070      0.00000
     48      10.7255      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6679      2.00000
      2     -21.6445      2.00000
      3     -21.0675      2.00000
      4     -21.0498      2.00000
      5     -12.8830      2.00000
      6     -12.8152      2.00000
      7     -12.7286      2.00000
      8     -12.6293      2.00000
      9      -8.8308      2.00000
     10      -8.7373      2.00000
     11      -8.1602      2.00000
     12      -8.0183      2.00000
     13      -7.1158      2.00000
     14      -7.0112      2.00000
     15      -6.8100      2.00000
     16      -6.4925      2.00000
     17      -6.4297      2.00000
     18      -6.3108      2.00000
     19      -6.1685      2.00000
     20      -6.0975      2.00000
     21      -4.4091      2.00000
     22      -4.3950      2.00000
     23      -3.1462      2.00000
     24      -2.9794      2.00000
     25      -2.6784      2.00000
     26      -2.2960      2.00000
     27      -2.2378      2.00000
     28      -2.1017      2.00000
     29       3.5392      0.00000
     30       4.0233      0.00000
     31       4.8282      0.00000
     32       5.4761      0.00000
     33       5.9448      0.00000
     34       6.0882      0.00000
     35       6.5762      0.00000
     36       7.5560      0.00000
     37       7.8321      0.00000
     38       7.9806      0.00000
     39       8.4232      0.00000
     40       8.7932      0.00000
     41       8.8927      0.00000
     42       9.2195      0.00000
     43       9.4937      0.00000
     44       9.6818      0.00000
     45       9.7939      0.00000
     46       9.9282      0.00000
     47      10.3720      0.00000
     48      10.4608      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5355      2.00000
      2     -21.5058      2.00000
      3     -21.2211      2.00000
      4     -21.2103      2.00000
      5     -12.7696      2.00000
      6     -12.7353      2.00000
      7     -12.6728      2.00000
      8     -12.5096      2.00000
      9      -8.8662      2.00000
     10      -8.5638      2.00000
     11      -8.5566      2.00000
     12      -8.4061      2.00000
     13      -7.0177      2.00000
     14      -6.9865      2.00000
     15      -6.6492      2.00000
     16      -6.5800      2.00000
     17      -6.5703      2.00000
     18      -6.4583      2.00000
     19      -5.9873      2.00000
     20      -5.8816      2.00000
     21      -4.4808      2.00000
     22      -4.1228      2.00000
     23      -3.9107      2.00000
     24      -3.3773      2.00000
     25      -2.6232      2.00000
     26      -2.5734      2.00000
     27      -2.2714      2.00000
     28      -2.0537      2.00000
     29       4.5390      0.00000
     30       5.0580      0.00000
     31       5.5125      0.00000
     32       6.0700      0.00000
     33       6.5957      0.00000
     34       6.8035      0.00000
     35       6.9212      0.00000
     36       7.4147      0.00000
     37       7.7694      0.00000
     38       7.9827      0.00000
     39       8.5395      0.00000
     40       8.7901      0.00000
     41       8.8043      0.00000
     42       8.8391      0.00000
     43       8.9511      0.00000
     44       9.5552      0.00000
     45       9.7551      0.00000
     46      10.2988      0.00000
     47      10.6403      0.00000
     48      10.6548      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5177      2.00000
      2     -21.5028      2.00000
      3     -21.2139      2.00000
      4     -21.2085      2.00000
      5     -12.8109      2.00000
      6     -12.7968      2.00000
      7     -12.7709      2.00000
      8     -12.6692      2.00000
      9      -8.7097      2.00000
     10      -8.6011      2.00000
     11      -8.3105      2.00000
     12      -8.2227      2.00000
     13      -7.0669      2.00000
     14      -7.0075      2.00000
     15      -6.8721      2.00000
     16      -6.6179      2.00000
     17      -6.4367      2.00000
     18      -6.3548      2.00000
     19      -6.1018      2.00000
     20      -6.0834      2.00000
     21      -4.3066      2.00000
     22      -4.1491      2.00000
     23      -3.6180      2.00000
     24      -3.4458      2.00000
     25      -2.4760      2.00000
     26      -2.3425      2.00000
     27      -2.2064      2.00000
     28      -2.0369      2.00000
     29       4.4737      0.00000
     30       4.8585      0.00000
     31       5.5295      0.00000
     32       5.7320      0.00000
     33       5.9465      0.00000
     34       6.2973      0.00000
     35       6.6116      0.00000
     36       6.9547      0.00000
     37       7.7976      0.00000
     38       7.9648      0.00000
     39       8.0988      0.00000
     40       8.6697      0.00000
     41       8.8936      0.00000
     42       9.1967      0.00000
     43       9.3975      0.00000
     44       9.5272      0.00000
     45       9.8473      0.00000
     46      10.0905      0.00000
     47      10.4217      0.00000
     48      10.6553      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6701      2.00000
      2     -21.6701      2.00000
      3     -21.0587      2.00000
      4     -21.0587      2.00000
      5     -12.8644      2.00000
      6     -12.8644      2.00000
      7     -12.4829      2.00000
      8     -12.4829      2.00000
      9      -8.8209      2.00000
     10      -8.8209      2.00000
     11      -8.3098      2.00000
     12      -8.3098      2.00000
     13      -7.0183      2.00000
     14      -7.0183      2.00000
     15      -6.6090      2.00000
     16      -6.6090      2.00000
     17      -6.5168      2.00000
     18      -6.5168      2.00000
     19      -5.9850      2.00000
     20      -5.9850      2.00000
     21      -4.4058      2.00000
     22      -4.4058      2.00000
     23      -3.2388      2.00000
     24      -3.2388      2.00000
     25      -2.6368      2.00000
     26      -2.6368      2.00000
     27      -2.1781      2.00000
     28      -2.1781      2.00000
     29       3.9385      0.00000
     30       3.9385      0.00000
     31       5.2322      0.00000
     32       5.2322      0.00000
     33       6.6466      0.00000
     34       6.6466      0.00000
     35       7.4619      0.00000
     36       7.4619      0.00000
     37       8.0586      0.00000
     38       8.0586      0.00000
     39       8.5111      0.00000
     40       8.5111      0.00000
     41       8.9103      0.00000
     42       8.9103      0.00000
     43       9.1092      0.00000
     44       9.1092      0.00000
     45       9.7085      0.00000
     46       9.7085      0.00000
     47      10.7312      0.00000
     48      10.7320      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6563      2.00000
      2     -21.6563      2.00000
      3     -21.0584      2.00000
      4     -21.0584      2.00000
      5     -12.8588      2.00000
      6     -12.8588      2.00000
      7     -12.6690      2.00000
      8     -12.6690      2.00000
      9      -8.7879      2.00000
     10      -8.7879      2.00000
     11      -8.0831      2.00000
     12      -8.0831      2.00000
     13      -7.0817      2.00000
     14      -7.0817      2.00000
     15      -6.6437      2.00000
     16      -6.6437      2.00000
     17      -6.3697      2.00000
     18      -6.3697      2.00000
     19      -6.1276      2.00000
     20      -6.1276      2.00000
     21      -4.3984      2.00000
     22      -4.3984      2.00000
     23      -3.0683      2.00000
     24      -3.0683      2.00000
     25      -2.4941      2.00000
     26      -2.4941      2.00000
     27      -2.1592      2.00000
     28      -2.1592      2.00000
     29       3.9561      0.00000
     30       3.9561      0.00000
     31       4.7908      0.00000
     32       4.7908      0.00000
     33       6.1439      0.00000
     34       6.1439      0.00000
     35       7.1903      0.00000
     36       7.1903      0.00000
     37       7.7986      0.00000
     38       7.7986      0.00000
     39       8.5613      0.00000
     40       8.5613      0.00000
     41       9.1807      0.00000
     42       9.1807      0.00000
     43       9.3034      0.00000
     44       9.3034      0.00000
     45       9.6952      0.00000
     46       9.6952      0.00000
     47      10.5037      0.00000
     48      10.5039      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.5211      2.00000
      2     -21.5211      2.00000
      3     -21.2154      2.00000
      4     -21.2154      2.00000
      5     -12.7673      2.00000
      6     -12.7673      2.00000
      7     -12.5771      2.00000
      8     -12.5771      2.00000
      9      -8.7509      2.00000
     10      -8.7509      2.00000
     11      -8.4503      2.00000
     12      -8.4503      2.00000
     13      -6.9901      2.00000
     14      -6.9901      2.00000
     15      -6.6288      2.00000
     16      -6.6288      2.00000
     17      -6.5075      2.00000
     18      -6.5075      2.00000
     19      -5.9395      2.00000
     20      -5.9395      2.00000
     21      -4.3614      2.00000
     22      -4.3614      2.00000
     23      -3.6005      2.00000
     24      -3.6005      2.00000
     25      -2.6039      2.00000
     26      -2.6039      2.00000
     27      -2.1412      2.00000
     28      -2.1412      2.00000
     29       4.7992      0.00000
     30       4.7992      0.00000
     31       5.9585      0.00000
     32       5.9585      0.00000
     33       6.4714      0.00000
     34       6.4714      0.00000
     35       7.1447      0.00000
     36       7.1447      0.00000
     37       7.7836      0.00000
     38       7.7836      0.00000
     39       8.5507      0.00000
     40       8.5507      0.00000
     41       8.8033      0.00000
     42       8.8033      0.00000
     43       9.5577      0.00000
     44       9.5577      0.00000
     45      10.0293      0.00000
     46      10.0293      0.00000
     47      10.5756      0.00000
     48      10.5763      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.5103      2.00000
      2     -21.5103      2.00000
      3     -21.2112      2.00000
      4     -21.2112      2.00000
      5     -12.8089      2.00000
      6     -12.8089      2.00000
      7     -12.7158      2.00000
      8     -12.7158      2.00000
      9      -8.6369      2.00000
     10      -8.6369      2.00000
     11      -8.2903      2.00000
     12      -8.2903      2.00000
     13      -7.0060      2.00000
     14      -7.0060      2.00000
     15      -6.8005      2.00000
     16      -6.8005      2.00000
     17      -6.3539      2.00000
     18      -6.3539      2.00000
     19      -6.1108      2.00000
     20      -6.1108      2.00000
     21      -4.2312      2.00000
     22      -4.2312      2.00000
     23      -3.5273      2.00000
     24      -3.5273      2.00000
     25      -2.3897      2.00000
     26      -2.3897      2.00000
     27      -2.1380      2.00000
     28      -2.1380      2.00000
     29       4.7347      0.00000
     30       4.7347      0.00000
     31       5.6146      0.00000
     32       5.6146      0.00000
     33       6.1532      0.00000
     34       6.1532      0.00000
     35       6.6855      0.00000
     36       6.6855      0.00000
     37       7.6079      0.00000
     38       7.6079      0.00000
     39       8.3860      0.00000
     40       8.3860      0.00000
     41       9.1040      0.00000
     42       9.1040      0.00000
     43       9.6222      0.00000
     44       9.6222      0.00000
     45      10.0989      0.00000
     46      10.0989      0.00000
     47      10.2876      0.00000
     48      10.2876      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
 10.543  -0.031   0.041  -0.001   0.005   0.011   0.000   0.001
 -0.031  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.041   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.614   0.000   0.001  -0.110  -0.001
  0.005   0.001   0.001   0.000  -3.616  -0.003  -0.001  -0.109
  0.011   0.001   0.001   0.001  -0.003  -3.621  -0.000   0.001
  0.000   0.000   0.000  -0.110  -0.001  -0.000  26.586  -0.000
  0.001  -0.001  -0.000  -0.001  -0.109   0.001  -0.000  26.585
  0.001  -0.003  -0.001  -0.000   0.001  -0.106   0.001  -0.004
 -0.000  -0.000  -0.000   0.108   0.000   0.000 -17.926  -0.000
 -0.000   0.001   0.000   0.000   0.107  -0.001  -0.000 -17.924
 -0.000   0.002   0.000   0.000  -0.001   0.105  -0.001   0.003
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.012  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.003   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.001   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.002   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.439   0.006   0.319   0.020  -0.048  -0.116   0.000  -0.001  -0.003  -0.000   0.000   0.001   0.001  -0.002   0.002  -0.004
  0.006   0.001   0.002  -0.003   0.002   0.009  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.319   0.002   0.072   0.007   0.003  -0.009   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000  -0.000
  0.020  -0.003   0.007   1.214   0.009   0.021   0.042  -0.001   0.000   0.010  -0.001  -0.000  -0.005  -0.038   0.006  -0.007
 -0.048   0.002   0.003   0.009   1.153  -0.137  -0.001   0.043  -0.002  -0.001   0.012   0.002  -0.006   0.005   0.001  -0.012
 -0.116   0.009  -0.009   0.021  -0.137   0.946   0.000  -0.002   0.041  -0.000   0.002   0.015  -0.003  -0.007  -0.011   0.037
  0.000  -0.000   0.000   0.042  -0.001   0.000   0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.001   0.043  -0.002  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.001   0.000   0.000  -0.002   0.041  -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   0.010  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.001   0.012   0.002  -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   0.002   0.015  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.006  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.001  -0.038   0.005  -0.007  -0.001   0.000  -0.000  -0.000   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   0.001  -0.000  -0.007  -0.012   0.037  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.001   0.001   0.002   0.037   0.012   0.000   0.001   0.001  -0.000   0.000   0.000  -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
  0.001   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000  -0.000  -0.005   0.001   0.009  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.000   0.006   0.010  -0.032   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.001  -0.001  -0.002  -0.032  -0.011  -0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0190: real time    0.0191
    FORLOC:  cpu time    0.0040: real time    0.0037
    FORNL :  cpu time    0.4179: real time    0.4183
    STRESS:  cpu time    1.3258: real time    1.3256
    FORCOR:  cpu time    0.0170: real time    0.0170
    FORHAR:  cpu time    0.0060: real time    0.0059
    MIXING:  cpu time    0.0020: real time    0.0011
    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   465.20047   427.55755   333.68489     0.00000    -0.00000    -0.00000
  E(xc)    -238.99259  -239.09740  -239.82351    -0.00000     0.00000    -0.00000
  Local    -998.84463  -818.11805  -585.48371    -0.00001     0.00003     0.00002
  n-local  -213.48971  -228.00220  -229.71903    -0.04522    -0.00000    -0.00001
  augment     7.47352     8.22209     8.77862    -0.00000     0.00000    -0.00000
  Kinetic  1159.95555  1181.35821  1208.68712     0.16406     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.37143    -6.02732    -3.22416     0.00000     0.00000     0.00000
  in kB      10.95729   -48.15641   -25.75997     0.00000     0.00000     0.00000
  external pressure =      -20.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  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   0.994E+01 -.185E+01 0.409E+01   0.957E-03 -.200E-03 0.413E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.994E+01 0.185E+01 0.409E+01   -.957E-03 0.200E-03 0.413E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.994E+01 -.185E+01 -.409E+01   -.957E-03 -.200E-03 -.413E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.994E+01 0.185E+01 -.409E+01   0.957E-03 0.200E-03 -.412E-03
   -.843E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.566E+01   0.118E-03 -.469E-03 -.324E-03
   0.843E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.566E+01   -.118E-03 0.468E-03 -.323E-03
   0.843E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.566E+01   -.118E-03 -.468E-03 0.323E-03
   -.843E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.566E+01   0.118E-03 0.469E-03 0.324E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.190E+01 -.582E+01 -.380E+01   -.610E-04 -.242E-03 -.153E-03
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.190E+01 0.582E+01 -.380E+01   0.610E-04 0.242E-03 -.153E-03
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.190E+01 -.582E+01 0.380E+01   0.610E-04 -.242E-03 0.153E-03
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.190E+01 0.582E+01 0.380E+01   -.610E-04 0.242E-03 0.153E-03
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.480E+01 0.318E+01   0.558E-04 0.305E-04 0.569E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.480E+01 0.318E+01   -.558E-04 -.305E-04 0.569E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.480E+01 -.318E+01   -.558E-04 0.305E-04 -.569E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.480E+01 -.318E+01   0.558E-04 -.305E-04 -.568E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.319E+00 -.432E+01   0.533E-04 -.105E-04 -.301E-05
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.319E+00 -.432E+01   -.533E-04 0.105E-04 -.295E-05
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.319E+00 0.432E+01   -.533E-04 -.105E-04 0.295E-05
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.319E+00 0.432E+01   0.533E-04 0.105E-04 0.302E-05
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.367E-01 -.460E+01 0.404E+01   0.320E-04 -.319E-04 0.438E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.367E-01 0.460E+01 0.404E+01   -.320E-04 0.319E-04 0.438E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.367E-01 -.460E+01 -.404E+01   -.320E-04 -.319E-04 -.438E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.367E-01 0.460E+01 -.404E+01   0.320E-04 0.319E-04 -.438E-04
 -----------------------------------------------------------------------------------------------
   -.485E-03 -.420E-03 0.595E-03   0.284E-13 -.284E-13 0.355E-13   -.355E-14 0.000E+00 0.000E+00   0.852E-07 0.138E-07 -.817E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.590051     -0.960540     -0.585630
      1.53639      2.28621      5.36903        -0.590051      0.960540     -0.585630
      3.97279      0.03434      3.49807        -0.590051     -0.960540      0.585630
      3.33641      4.60676      7.93162         0.590051      0.960540      0.585630
      2.16840      2.20452      1.52603         1.292935      0.233332      0.900254
      0.26800      2.43658      5.95958        -1.292935     -0.233332      0.900254
      2.70440      4.52507      2.90752        -1.292935      0.233332     -0.900254
      4.60480      0.11603      7.34107         1.292935     -0.233332     -0.900254
      2.40716      3.03203      2.05362        -0.281262     -0.321759     -0.316940
      0.02924      1.60907      6.48717         0.281262      0.321759     -0.316940
      2.46564      0.71148      2.37993         0.281262     -0.321759      0.316940
      4.84356      3.92962      6.81348        -0.281262      0.321759      0.316940
      0.73287      1.45081      0.35202        -0.197325     -0.269067     -0.196368
      1.70353      3.19029      4.78557         0.197325      0.269067     -0.196368
      4.13993      3.77136      4.08153         0.197325     -0.269067      0.196368
      3.16927      0.86974      8.51508        -0.197325      0.269067      0.196368
      0.14082      2.42126      1.66879        -1.162997      0.325456      0.882028
      2.29558      2.21984      6.10234         1.162997     -0.325456      0.882028
      4.73198      0.10071      2.76476         1.162997      0.325456     -0.882028
      2.57722      4.54039      7.19831        -1.162997     -0.325456     -0.882028
      0.89513      3.16894      0.24385        -0.218933      0.990940     -0.534981
      1.54127      1.47216      4.67739         0.218933     -0.990940     -0.534981
      3.97767      0.84839      4.18970         0.218933      0.990940      0.534981
      3.33153      3.79271      8.62325        -0.218933     -0.990940      0.534981
 -----------------------------------------------------------------------------------
    total drift:                               -0.000485     -0.000420      0.000595


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -121.74902821 eV

  energy  without entropy=     -121.74902821  energy(sigma->0) =     -121.74902821
 


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


    POTLOK:  cpu time    0.3919: real time    0.3927


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


 writing wavefunctions
     LOOP+:  cpu time   23.4894: real time   28.7815
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    78361. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39002. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   wavefun   :       3397. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       24.969
                            User time (sec):       24.008
                          System time (sec):        0.961
                         Elapsed time (sec):       30.401
  
                   Maximum memory used (kb):       83492.
                   Average memory used (kb):           0.
  
                          Minor page faults:        23720
                          Major page faults:            0
                 Voluntary context switches:         1672
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           30.404527                                1   1
    2      brgrid                                0.000185                              1   2
    3      fft3d_mpi                             0.064504                            159   2
    4        fftbas_plan_mpi                       0.057581                          159   3
    5          dfftw_execute                         0.022972                        477   4
    6          map_backward                          0.012812                        144   4
    7            map_gather                            0.003939                       72   5
    8            map_scatter                           0.003326                       72   5
    9          map_forward                           0.018263                        174   4
   10            map_gather                            0.004098                       99   5
   11            map_scatter                           0.004546                       99   5
   12      spher                                 0.033496                              1   2
   13      phase                                 0.025301                              9   2
   14      setdij_                               0.009351                             13   2
   15      proj                                  0.075288                              8   2
   16        proj1                                 0.075209                           24   3
   17      orthch                                0.019642                              1   2
   18        overl                                 0.000207                            8   3
   19        redis_proj                            0.003183                           24   3
   20        redis_pw                              0.010108                           16   3
   21        orth1                                 0.002532                           16   3
   22        lincom                                0.002261                            8   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.515315                             12   2
   25        set_rsgf_all                          0.000004                           12   3
   26      eddav                                15.701268                             15   2
   27        phase                                 0.353826                          120   3
   28        redis_proj                            0.138821                         5044   3
   29        redis_pw                              0.425539                         4023   3
   30        w1_copy                               0.082921                         4143   3
   31        fftwav_mpi                            1.161293                         1381   3
   32          fftwav                                1.160112                       1381   4
   33            fft3d                                 0.794536                     1381   5
   34        eccp                                  0.074830                          360   3
   35        truncate_high_frequency_w1            0.000313                         1741   3
   36        setup_precond                         0.036734                          360   3
   37        hamiltmu                              7.166469                         1381   3
   38          vhamil                                0.568087                       1381   4
   39          overl1                                0.087990                       1381   4
   40          vnlac0                                5.463052                       1381   4
   41            gemm                                  4.474093                    33144   5
   42            work_mul_crexp                        0.948108                    33144   5
   43          kinhamil                              0.962695                       1381   4
   44            fftext_mpi                            0.923513                     1381   5
   45              fft3d_mpi                             0.855088                   1381   6
   46                fft3d                                 0.853647                 1381   7
   47        overl                                 0.032996                         2402   3
   48        orth1                                 0.508215                         4143   3
   49        apply_precond                         0.017082                         1021   3
   50        w1_projall                            3.785607                         1021   3
   51          proj1                                 3.783574                       1021   4
   52        pdssyex_zheevx                        0.187824                          120   3
   53        lincom                                0.050168                          120   3
   54      set_charge                            0.188099                             10   2
   55        soft_charge                           0.134917                           10   3
   56          fftwav_mpi                            0.101884                        160   4
   57            fftwav                                0.101787                      160   5
   58              fft3d                                 0.087615                    160   6
   59          pw_charge                             0.013908                        160   4
   60          fft3d_mpi                             0.007001                         10   4
   61            fftbas_plan_mpi                       0.004152                       10   5
   62              dfftw_execute                         0.001344                     30   6
   63              map_backward                          0.002553                     20   6
   64                map_gather                            0.000866                   20   7
   65                map_scatter                           0.000078                   20   7
   66        depsum                                0.004656                           10   3
   67        fft3d_mpi                             0.004174                           10   3
   68          fftbas_plan_mpi                       0.003990                         10   4
   69            dfftw_execute                         0.001415                       30   5
   70            map_backward                          0.002301                       20   5
   71              map_gather                            0.000608                     10   6
   72              map_scatter                           0.000482                     10   6
   73      brmix                                 0.008154                             10   2
   74        brpre                                 0.000176                           10   3
   75        setg0                                 0.002925                           11   3
   76        broyd                                 0.003235                           10   3
   77          brsav                                 0.000162                         96   4
   78          brget                                 0.000467                        309   4
   79      force_and_stress                      2.167137                              1   2
   80        set_charge                            0.019038                            1   3
   81          soft_charge                           0.013795                          1   4
   82            fftwav_mpi                            0.010207                       16   5
   83              fftwav                                0.010200                     16   6
   84                fft3d                                 0.008793                   16   7
   85            pw_charge                             0.001384                       16   5
   86            fft3d_mpi                             0.000753                        1   5
   87              fftbas_plan_mpi                       0.000461                      1   6
   88                dfftw_execute                         0.000133                    3   7
   89                map_backward                          0.000302                    2   7
   90                  map_gather                            0.000092                  2   8
   91                  map_scatter                           0.000009                  2   8
   92          depsum                                0.000457                          1   4
   93          fft3d_mpi                             0.000439                          1   4
   94            fftbas_plan_mpi                       0.000421                        1   5
   95              dfftw_execute                         0.000140                      3   6
   96              map_backward                          0.000250                      2   6
   97                map_gather                            0.000055                    1   7
   98                map_scatter                           0.000048                    1   7
   99        forloc                                0.003727                            1   3
  100        fornl                                 0.415028                            1   3
  101          phase                                 0.024074                          8   4
  102        fordep                                0.003221                            1   3
  103          setdij_                               0.003160                          6   4
  104        setdij_                               0.010649                           20   3
  105        set_dd_paw                            0.374029                            1   3
  106          set_rsgf_all                          0.000000                          1   4
  107        strkin                                0.001347                            1   3
  108        strelo                                0.002143                            1   3
  109        strenl                                1.311819                            1   3
  110          spher                                 0.453824                         19   4
  111          phase                                 0.219901                         72   4
  112          proj1                                 0.626398                        216   4
  113        fft3d_mpi                             0.004383                           11   3
  114          fftbas_plan_mpi                       0.004179                         11   4
  115            dfftw_execute                         0.001643                       33   5
  116            map_forward                           0.001060                       10   5
  117              map_gather                            0.000243                      5   6
  118              map_scatter                           0.000239                      5   6
  119            map_backward                          0.001223                       12   5
  120              map_gather                            0.000324                      6   6
  121              map_scatter                           0.000279                      6   6
  122        forhar                                0.005528                            2   3
  123        strehar                               0.001772                            1   3
  124        chggra                                0.001963                            1   3
  125          fft3d_mpi                             0.001125                          3   4
  126            fftbas_plan_mpi                       0.001072                        3   5
  127              dfftw_execute                         0.000428                      9   6
  128              map_forward                           0.000417                      4   6
  129                map_gather                            0.000096                    2   7
  130                map_scatter                           0.000094                    2   7
  131              map_backward                          0.000160                      2   6
  132                map_gather                            0.000051                    1   7
  133                map_scatter                           0.000046                    1   7
  134        brmix                                 0.001123                            1   3
  135          brpre                                 0.000017                          1   4
  136          setg0                                 0.000291                          1   4
  137          broyd                                 0.000645                          1   4
  138            brsav                                 0.000030                       16   5
  139            brget                                 0.000098                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              7.596786           1
 set_dd_paw                              4.889340          13
 proj1                                   4.485181        1261
 gemm                                    4.474093       33144
 fft3d                                   1.744591        2938
 eddav                                   1.678629          15
 work_mul_crexp                          0.948108       33144
 phase                                   0.623102         209
 vhamil                                  0.568087        1381
 orth1                                   0.510747        4159
 spher                                   0.487320          20
 redis_pw                                0.435647        4039
 fornl                                   0.390954           1
 fftwav                                  0.381155        1557
 pdssyex_zheevx                          0.187824         120
 redis_proj                              0.142004        5068
 overl1                                  0.087990        1381
 hamiltmu                                0.084644        1381
 w1_copy                                 0.082921        4143
 eccp                                    0.074830         360
 fftext_mpi                              0.068425        1381
 lincom                                  0.052428         128
 set_charge                              0.048699          11
 vnlac0                                  0.040850        1381
 kinhamil                                0.039182        1381
 setup_precond                           0.036734         360
 overl                                   0.033203        2410
 dfftw_execute                           0.028075         585
 setdij_                                 0.023160          39
 apply_precond                           0.017082        1021
 pw_charge                               0.015293         176
 soft_charge                             0.013574          11
 fft3d_mpi                               0.011964        1576
 strenl                                  0.011696           1
 force_and_stress                        0.011367           1
 map_forward                             0.010423         188
 map_gather                              0.010373         218
 map_backward                            0.009398         202
 map_scatter                             0.009147         218
 forhar                                  0.005528           2
 depsum                                  0.005113          11
 fftbas_plan_mpi                         0.004440         195
 forloc                                  0.003727           1
 setg0                                   0.003216          12
 broyd                                   0.003123          11
 strelo                                  0.002143           1
 w1_projall                              0.002033        1021
 brmix                                   0.001987          11
 strehar                                 0.001772           1
 orthch                                  0.001351           1
 strkin                                  0.001347           1
 fftwav_mpi                              0.001285        1557
 chggra                                  0.000838           1
 brget                                   0.000565         368
 truncate_high_frequency_w1              0.000313        1741
 brpre                                   0.000194          11
 brsav                                   0.000192         112
 brgrid                                  0.000185           1
 proj                                    0.000079           8
 fordep                                  0.000061           1
 set_rsgf_all                            0.000004          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    30.4045269489288     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             30.404527           1
 eddav                                  15.701268          15
 hamiltmu                                7.166469        1381
 vnlac0                                  5.463052        1381
 set_dd_paw                              4.889344          13
 proj1                                   4.485181        1261
 gemm                                    4.474093       33144
 w1_projall                              3.785607        1021
 force_and_stress                        2.167137           1
 fft3d                                   1.744591        2938
 strenl                                  1.311819           1
 fftwav_mpi                              1.273384        1557
 fftwav                                  1.272099        1557
 kinhamil                                0.962695        1381
 work_mul_crexp                          0.948108       33144
 fft3d_mpi                               0.937466        1576
 fftext_mpi                              0.923513        1381
 phase                                   0.623102         209
 vhamil                                  0.568087        1381
 orth1                                   0.510747        4159
 spher                                   0.487320          20
 redis_pw                                0.435647        4039
 fornl                                   0.415028           1
 set_charge                              0.207137          11
 pdssyex_zheevx                          0.187824         120
 soft_charge                             0.148712          11
 redis_proj                              0.142004        5068
 overl1                                  0.087990        1381
 w1_copy                                 0.082921        4143
 proj                                    0.075288           8
 eccp                                    0.074830         360
 fftbas_plan_mpi                         0.071856         195
 lincom                                  0.052428         128
 setup_precond                           0.036734         360
 overl                                   0.033203        2410
 dfftw_execute                           0.028075         585
 setdij_                                 0.023160          39
 map_forward                             0.019739         188
 orthch                                  0.019642           1
 map_backward                            0.019601         202
 apply_precond                           0.017082        1021
 pw_charge                               0.015293         176
 map_gather                              0.010373         218
 brmix                                   0.009277          11
 map_scatter                             0.009147         218
 forhar                                  0.005528           2
 depsum                                  0.005113          11
 broyd                                   0.003880          11
 forloc                                  0.003727           1
 fordep                                  0.003221           1
 setg0                                   0.003216          12
 strelo                                  0.002143           1
 chggra                                  0.001963           1
 strehar                                 0.001772           1
 strkin                                  0.001347           1
 brget                                   0.000565         368
 truncate_high_frequency_w1              0.000313        1741
 brpre                                   0.000194          11
 brsav                                   0.000192         112
 brgrid                                  0.000185           1
 set_rsgf_all                            0.000004          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.023275  0.015540  0.003882  0.003845 seconds
Profiling took   0.022532 seconds
