 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:02:53
 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=    0.0033 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0166 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

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


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 115200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3657
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   72
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  144
   support grid    NGXF=    80 NGYF=   80 NGZF=  144
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 14.33, 13.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 28.66, 27.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    40 NGY =   38 NGZ =   72
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  = 1100.0 eV  80.85 Ry    8.99 a.u.  13.18 12.55 23.98*2*pi/ulx,y,z
   ENINI  = 1100.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      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  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


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


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16617
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   16612
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   16617
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   16607
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   16632
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   16630
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   16588
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   16612

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

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

 WARNING: aliasing errors must be expected set NGX to  54 to avoid them
 WARNING: aliasing errors must be expected set NGY to  50 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  96 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node   124580. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      76677. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   wavefun   :       6537. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 25   NGZ = 47
  (NGX  = 80   NGY  = 80   NGZ  =144)
  gives a total of  31725 points

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


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


 Maximum index for augmentation-charges          269 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0380: real time    0.0490
    SETDIJ:  cpu time    0.3769: real time    0.3762
     EDDAV:  cpu time    2.3586: real time    2.3591
       DOS:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    2.7746: real time    2.7847

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.5095384E+03  (-0.3730515E+04)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00130218
  eigenvalues    EBANDS =       -15.95835240
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       509.53843814 eV

  energy without entropy =      509.53974032  energy(sigma->0) =      509.53908923


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




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


     EDDAV:  cpu time    3.7044: real time    3.7089
       DOS:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.7044: real time    3.7095

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.5523831E+03  (-0.5179994E+03)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -568.34277583
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.84468311 eV

  energy without entropy =      -42.84468311  energy(sigma->0) =      -42.84468311


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




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


     EDDAV:  cpu time    3.0275: real time    4.7534
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    3.0285: real time    4.7541

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.8342546E+02  (-0.8204050E+02)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -651.76823645
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.27014373 eV

  energy without entropy =     -126.27014373  energy(sigma->0) =     -126.27014373


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




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


     EDDAV:  cpu time    3.9704: real time    3.9817
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.9704: real time    3.9819

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.7071189E+01  (-0.7054086E+01)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.83942523
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.34133251 eV

  energy without entropy =     -133.34133251  energy(sigma->0) =     -133.34133251


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




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


     EDDAV:  cpu time    2.8776: real time    2.8790
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0460
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    2.9256: real time    2.9263

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1247615E+00  (-0.1247169E+00)
 number of electron      55.9999991 magnetization 
 augmentation part        0.7400691 magnetization 

 Broyden mixing:
  rms(total) = 0.19512E+01    rms(broyden)= 0.19511E+01
  rms(prec ) = 0.26893E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.96418672
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.46609401 eV

  energy without entropy =     -133.46609401  energy(sigma->0) =     -133.46609401


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




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


    POTLOK:  cpu time    0.0340: real time    0.0357
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    3.7604: real time    3.7591
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0440: real time    0.0444
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    4.2174: real time    4.2180

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.9740943E+01  (-0.1657656E+01)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5816413 magnetization 

 Broyden mixing:
  rms(total) = 0.88126E+00    rms(broyden)= 0.88124E+00
  rms(prec ) = 0.11444E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.17786115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41580984
  PAW double counting   =      2266.41573946    -2250.69015579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.25531504
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.72515109 eV

  energy without entropy =     -123.72515109  energy(sigma->0) =     -123.72515109


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




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


    POTLOK:  cpu time    0.0330: real time    0.0354
    SETDIJ:  cpu time    0.3779: real time    0.3771
     EDDAV:  cpu time    3.2925: real time    3.3296
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0420: real time    0.0425
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.7474: real time    3.7861

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1372308E+01  (-0.2199163E+00)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5641983 magnetization 

 Broyden mixing:
  rms(total) = 0.40843E+00    rms(broyden)= 0.40842E+00
  rms(prec ) = 0.50497E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.58713288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.78382062
  PAW double counting   =      2408.15282693    -2392.63724677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.63174258
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.35284308 eV

  energy without entropy =     -122.35284308  energy(sigma->0) =     -122.35284308


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




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


    POTLOK:  cpu time    0.0340: real time    0.0477
    SETDIJ:  cpu time    0.3759: real time    0.3770
     EDDAV:  cpu time    3.4925: real time    3.5082
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0420: real time    0.0425
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.9464: real time    3.9770

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.1793858E+00  (-0.4695688E-01)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5713890 magnetization 

 Broyden mixing:
  rms(total) = 0.68373E-01    rms(broyden)= 0.68372E-01
  rms(prec ) = 0.92226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6162
  2.2504  1.1847  1.4136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.57259304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.68697774
  PAW double counting   =      2439.48937163    -2423.94314652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.40069868
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17345728 eV

  energy without entropy =     -122.17345728  energy(sigma->0) =     -122.17345728


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




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


    POTLOK:  cpu time    0.0350: real time    1.4031
    SETDIJ:  cpu time    0.3769: real time    0.3770
     EDDAV:  cpu time    3.4805: real time    3.5121
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0424
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    3.9364: real time    5.3362

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.6446784E-02  (-0.4938797E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5686457 magnetization 

 Broyden mixing:
  rms(total) = 0.24785E-01    rms(broyden)= 0.24783E-01
  rms(prec ) = 0.31668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6683
  2.5047  1.2036  1.2036  1.7612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.97873011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97218811
  PAW double counting   =      2441.25858736    -2425.72536897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.27321205
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.17990407 eV

  energy without entropy =     -122.17990407  energy(sigma->0) =     -122.17990407


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




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


    POTLOK:  cpu time    0.0340: real time    0.0356
    SETDIJ:  cpu time    0.3779: real time    0.3771
     EDDAV:  cpu time    3.1595: real time    3.1708
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0426
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.6175: real time    3.6278

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4540655E-02  (-0.1084338E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5677849 magnetization 

 Broyden mixing:
  rms(total) = 0.13447E-01    rms(broyden)= 0.13446E-01
  rms(prec ) = 0.17038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6096
  2.4774  1.6812  1.6812  0.8839  1.3243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.29449243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10367213
  PAW double counting   =      2440.54363957    -2425.00377109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.10012451
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18444472 eV

  energy without entropy =     -122.18444472  energy(sigma->0) =     -122.18444472


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




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


    POTLOK:  cpu time    0.0330: real time    0.0367
    SETDIJ:  cpu time    0.3769: real time    0.3777
     EDDAV:  cpu time    3.7414: real time    3.7399
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0450: real time    0.0449
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    4.1974: real time    4.2015

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3788325E-03  (-0.1770797E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5689812 magnetization 

 Broyden mixing:
  rms(total) = 0.58273E-02    rms(broyden)= 0.58264E-02
  rms(prec ) = 0.77470E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5964
  2.6759  2.3569  1.4126  1.1266  1.1266  0.8798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.99953806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08505994
  PAW double counting   =      2438.64257353    -2423.09552441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.38402615
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18482355 eV

  energy without entropy =     -122.18482355  energy(sigma->0) =     -122.18482355


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




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


    POTLOK:  cpu time    0.0350: real time    0.0351
    SETDIJ:  cpu time    0.3779: real time    0.3775
     EDDAV:  cpu time    3.0995: real time    3.0999
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0428
    MIXING:  cpu time    0.0010: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    3.5575: real time    3.5572

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1386631E-03  (-0.5158442E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5684676 magnetization 

 Broyden mixing:
  rms(total) = 0.14203E-02    rms(broyden)= 0.14200E-02
  rms(prec ) = 0.19070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5790
  2.7009  2.4672  1.3618  1.3618  0.9286  1.1165  1.1165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.32415121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10144604
  PAW double counting   =      2437.84130956    -2422.29728347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.07291474
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18496222 eV

  energy without entropy =     -122.18496222  energy(sigma->0) =     -122.18496222


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




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


    POTLOK:  cpu time    0.0340: real time    0.0357
    SETDIJ:  cpu time    0.3779: real time    0.3775
     EDDAV:  cpu time    3.6994: real time    3.6978
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0420: real time    0.0426
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    4.1554: real time    4.1560

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2565533E-04  (-0.1210541E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5680896 magnetization 

 Broyden mixing:
  rms(total) = 0.99191E-03    rms(broyden)= 0.99162E-03
  rms(prec ) = 0.12753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5857
  2.8750  2.3018  1.9269  1.4940  1.1194  0.9473  1.0106  1.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.31681985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10143353
  PAW double counting   =      2437.04112778    -2421.49694569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08041524
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18498787 eV

  energy without entropy =     -122.18498787  energy(sigma->0) =     -122.18498787


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




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


    POTLOK:  cpu time    0.0340: real time    0.0365
    SETDIJ:  cpu time    0.3769: real time    0.3775
     EDDAV:  cpu time    3.2525: real time    3.2508
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0430: real time    0.0426
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.7084: real time    3.7096

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2360599E-05  (-0.9350804E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5681695 magnetization 

 Broyden mixing:
  rms(total) = 0.30887E-03    rms(broyden)= 0.30885E-03
  rms(prec ) = 0.38808E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5994
  2.8743  2.5311  1.9722  1.4557  1.4557  0.9926  0.9403  1.0864  1.0864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.30510128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10223930
  PAW double counting   =      2436.38269135    -2420.83781715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.09363405
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18499023 eV

  energy without entropy =     -122.18499023  energy(sigma->0) =     -122.18499023


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




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


    POTLOK:  cpu time    0.0350: real time    0.0363
    SETDIJ:  cpu time    0.3779: real time    0.3776
     EDDAV:  cpu time    2.8416: real time    2.8399
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.2545: real time    3.2540

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7394369E-06  (-0.1772819E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5681695 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.31544498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10244703
  PAW double counting   =      2436.16837261    -2420.62355571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08344153
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18499097 eV

  energy without entropy =     -122.18499097  energy(sigma->0) =     -122.18499097


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




 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)
       1-109.7456       2-109.7456       3-109.7456       4-109.7456       5-108.4253
       6-108.4253       7-108.4253       8-108.4253       9 -38.2344      10 -38.2344
      11 -38.2344      12 -38.2344      13 -36.5738      14 -36.5738      15 -36.5738
      16 -36.5738      17 -36.9534      18 -36.9534      19 -36.9534      20 -36.9534
      21 -36.8105      22 -36.8105      23 -36.8105      24 -36.8105
 
 
 
 E-fermi :  -1.8796     XC(G=0):  -7.5610     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6616      2.00000
      2     -21.6153      2.00000
      3     -21.0451      2.00000
      4     -21.0093      2.00000
      5     -12.9082      2.00000
      6     -12.7672      2.00000
      7     -12.6159      2.00000
      8     -12.3945      2.00000
      9      -8.9159      2.00000
     10      -8.7164      2.00000
     11      -8.3478      2.00000
     12      -8.3022      2.00000
     13      -7.0216      2.00000
     14      -7.0132      2.00000
     15      -6.6447      2.00000
     16      -6.6220      2.00000
     17      -6.5420      2.00000
     18      -6.5229      2.00000
     19      -6.0578      2.00000
     20      -5.8777      2.00000
     21      -4.4215      2.00000
     22      -4.4025      2.00000
     23      -3.3860      2.00000
     24      -3.0175      2.00000
     25      -2.9973      2.00000
     26      -2.4040      2.00000
     27      -2.2202      2.00000
     28      -2.1677      2.00000
     29       3.8062      0.00000
     30       4.0103      0.00000
     31       5.1623      0.00000
     32       5.2468      0.00000
     33       6.1638      0.00000
     34       7.3907      0.00000
     35       7.6412      0.00000
     36       7.7334      0.00000
     37       7.7406      0.00000
     38       7.9261      0.00000
     39       8.1773      0.00000
     40       8.7415      0.00000
     41       8.8971      0.00000
     42       9.0395      0.00000
     43       9.2602      0.00000
     44       9.3113      0.00000
     45       9.5312      0.00000
     46      10.2393      0.00000
     47      10.5071      0.00000
     48      10.7119      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6371      2.00000
      2     -21.6137      2.00000
      3     -21.0353      2.00000
      4     -21.0175      2.00000
      5     -12.8816      2.00000
      6     -12.8139      2.00000
      7     -12.7265      2.00000
      8     -12.6273      2.00000
      9      -8.8372      2.00000
     10      -8.7439      2.00000
     11      -8.1676      2.00000
     12      -8.0246      2.00000
     13      -7.1244      2.00000
     14      -7.0200      2.00000
     15      -6.8189      2.00000
     16      -6.5029      2.00000
     17      -6.4370      2.00000
     18      -6.3183      2.00000
     19      -6.1752      2.00000
     20      -6.1064      2.00000
     21      -4.4178      2.00000
     22      -4.4045      2.00000
     23      -3.1593      2.00000
     24      -2.9918      2.00000
     25      -2.6892      2.00000
     26      -2.3075      2.00000
     27      -2.2513      2.00000
     28      -2.1157      2.00000
     29       3.5462      0.00000
     30       4.0303      0.00000
     31       4.8298      0.00000
     32       5.4772      0.00000
     33       5.9508      0.00000
     34       6.0914      0.00000
     35       6.5759      0.00000
     36       7.5524      0.00000
     37       7.8281      0.00000
     38       7.9784      0.00000
     39       8.4239      0.00000
     40       8.7883      0.00000
     41       8.8869      0.00000
     42       9.2117      0.00000
     43       9.4907      0.00000
     44       9.6748      0.00000
     45       9.7895      0.00000
     46       9.9235      0.00000
     47      10.3572      0.00000
     48      10.4819      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5044      2.00000
      2     -21.4747      2.00000
      3     -21.1893      2.00000
      4     -21.1783      2.00000
      5     -12.7678      2.00000
      6     -12.7337      2.00000
      7     -12.6709      2.00000
      8     -12.5074      2.00000
      9      -8.8709      2.00000
     10      -8.5689      2.00000
     11      -8.5631      2.00000
     12      -8.4123      2.00000
     13      -7.0254      2.00000
     14      -6.9954      2.00000
     15      -6.6558      2.00000
     16      -6.5872      2.00000
     17      -6.5816      2.00000
     18      -6.4696      2.00000
     19      -5.9947      2.00000
     20      -5.8897      2.00000
     21      -4.4893      2.00000
     22      -4.1321      2.00000
     23      -3.9208      2.00000
     24      -3.3868      2.00000
     25      -2.6347      2.00000
     26      -2.5879      2.00000
     27      -2.2848      2.00000
     28      -2.0669      2.00000
     29       4.5437      0.00000
     30       5.0614      0.00000
     31       5.5165      0.00000
     32       6.0698      0.00000
     33       6.5908      0.00000
     34       6.8007      0.00000
     35       6.9164      0.00000
     36       7.4090      0.00000
     37       7.7658      0.00000
     38       7.9834      0.00000
     39       8.5356      0.00000
     40       8.7882      0.00000
     41       8.8089      0.00000
     42       8.8391      0.00000
     43       8.9511      0.00000
     44       9.5547      0.00000
     45       9.7508      0.00000
     46      10.2932      0.00000
     47      10.6370      0.00000
     48      10.6557      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4865      2.00000
      2     -21.4715      2.00000
      3     -21.1819      2.00000
      4     -21.1765      2.00000
      5     -12.8096      2.00000
      6     -12.7953      2.00000
      7     -12.7690      2.00000
      8     -12.6672      2.00000
      9      -8.7145      2.00000
     10      -8.6066      2.00000
     11      -8.3165      2.00000
     12      -8.2296      2.00000
     13      -7.0763      2.00000
     14      -7.0169      2.00000
     15      -6.8808      2.00000
     16      -6.6277      2.00000
     17      -6.4439      2.00000
     18      -6.3629      2.00000
     19      -6.1083      2.00000
     20      -6.0908      2.00000
     21      -4.3149      2.00000
     22      -4.1568      2.00000
     23      -3.6282      2.00000
     24      -3.4555      2.00000
     25      -2.4892      2.00000
     26      -2.3559      2.00000
     27      -2.2202      2.00000
     28      -2.0506      2.00000
     29       4.4786      0.00000
     30       4.8629      0.00000
     31       5.5312      0.00000
     32       5.7331      0.00000
     33       5.9462      0.00000
     34       6.2974      0.00000
     35       6.6121      0.00000
     36       6.9536      0.00000
     37       7.7960      0.00000
     38       7.9636      0.00000
     39       8.0985      0.00000
     40       8.6680      0.00000
     41       8.8922      0.00000
     42       9.1917      0.00000
     43       9.3942      0.00000
     44       9.5231      0.00000
     45       9.8380      0.00000
     46      10.0789      0.00000
     47      10.4215      0.00000
     48      10.6325      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6392      2.00000
      2     -21.6392      2.00000
      3     -21.0265      2.00000
      4     -21.0265      2.00000
      5     -12.8623      2.00000
      6     -12.8623      2.00000
      7     -12.4804      2.00000
      8     -12.4804      2.00000
      9      -8.8266      2.00000
     10      -8.8266      2.00000
     11      -8.3145      2.00000
     12      -8.3145      2.00000
     13      -7.0265      2.00000
     14      -7.0265      2.00000
     15      -6.6168      2.00000
     16      -6.6168      2.00000
     17      -6.5259      2.00000
     18      -6.5259      2.00000
     19      -5.9912      2.00000
     20      -5.9912      2.00000
     21      -4.4150      2.00000
     22      -4.4150      2.00000
     23      -3.2494      2.00000
     24      -3.2494      2.00000
     25      -2.6489      2.00000
     26      -2.6489      2.00000
     27      -2.1908      2.00000
     28      -2.1908      2.00000
     29       3.9440      0.00000
     30       3.9440      0.00000
     31       5.2349      0.00000
     32       5.2349      0.00000
     33       6.6474      0.00000
     34       6.6474      0.00000
     35       7.4615      0.00000
     36       7.4615      0.00000
     37       8.0554      0.00000
     38       8.0554      0.00000
     39       8.5062      0.00000
     40       8.5062      0.00000
     41       8.9067      0.00000
     42       8.9067      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7033      0.00000
     46       9.7033      0.00000
     47      10.7254      0.00000
     48      10.7436      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6256      2.00000
      2     -21.6256      2.00000
      3     -21.0262      2.00000
      4     -21.0262      2.00000
      5     -12.8575      2.00000
      6     -12.8575      2.00000
      7     -12.6671      2.00000
      8     -12.6671      2.00000
      9      -8.7951      2.00000
     10      -8.7951      2.00000
     11      -8.0904      2.00000
     12      -8.0904      2.00000
     13      -7.0908      2.00000
     14      -7.0908      2.00000
     15      -6.6538      2.00000
     16      -6.6538      2.00000
     17      -6.3781      2.00000
     18      -6.3781      2.00000
     19      -6.1356      2.00000
     20      -6.1356      2.00000
     21      -4.4082      2.00000
     22      -4.4082      2.00000
     23      -3.0815      2.00000
     24      -3.0815      2.00000
     25      -2.5061      2.00000
     26      -2.5061      2.00000
     27      -2.1741      2.00000
     28      -2.1740      2.00000
     29       3.9624      0.00000
     30       3.9624      0.00000
     31       4.7934      0.00000
     32       4.7934      0.00000
     33       6.1484      0.00000
     34       6.1484      0.00000
     35       7.1878      0.00000
     36       7.1878      0.00000
     37       7.7951      0.00000
     38       7.7951      0.00000
     39       8.5594      0.00000
     40       8.5594      0.00000
     41       9.1751      0.00000
     42       9.1751      0.00000
     43       9.3005      0.00000
     44       9.3005      0.00000
     45       9.6877      0.00000
     46       9.6877      0.00000
     47      10.4949      0.00000
     48      10.4980      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4899      2.00000
      2     -21.4899      2.00000
      3     -21.1834      2.00000
      4     -21.1834      2.00000
      5     -12.7655      2.00000
      6     -12.7655      2.00000
      7     -12.5749      2.00000
      8     -12.5749      2.00000
      9      -8.7554      2.00000
     10      -8.7554      2.00000
     11      -8.4558      2.00000
     12      -8.4558      2.00000
     13      -6.9980      2.00000
     14      -6.9980      2.00000
     15      -6.6350      2.00000
     16      -6.6350      2.00000
     17      -6.5179      2.00000
     18      -6.5179      2.00000
     19      -5.9467      2.00000
     20      -5.9467      2.00000
     21      -4.3694      2.00000
     22      -4.3694      2.00000
     23      -3.6099      2.00000
     24      -3.6099      2.00000
     25      -2.6155      2.00000
     26      -2.6155      2.00000
     27      -2.1539      2.00000
     28      -2.1539      2.00000
     29       4.8033      0.00000
     30       4.8033      0.00000
     31       5.9612      0.00000
     32       5.9612      0.00000
     33       6.4689      0.00000
     34       6.4689      0.00000
     35       7.1397      0.00000
     36       7.1397      0.00000
     37       7.7803      0.00000
     38       7.7803      0.00000
     39       8.5527      0.00000
     40       8.5527      0.00000
     41       8.8026      0.00000
     42       8.8026      0.00000
     43       9.5554      0.00000
     44       9.5554      0.00000
     45      10.0264      0.00000
     46      10.0265      0.00000
     47      10.5678      0.00000
     48      10.5768      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4791      2.00000
      2     -21.4791      2.00000
      3     -21.1792      2.00000
      4     -21.1792      2.00000
      5     -12.8074      2.00000
      6     -12.8073      2.00000
      7     -12.7140      2.00000
      8     -12.7140      2.00000
      9      -8.6421      2.00000
     10      -8.6421      2.00000
     11      -8.2966      2.00000
     12      -8.2966      2.00000
     13      -7.0147      2.00000
     14      -7.0147      2.00000
     15      -6.8099      2.00000
     16      -6.8099      2.00000
     17      -6.3619      2.00000
     18      -6.3619      2.00000
     19      -6.1180      2.00000
     20      -6.1180      2.00000
     21      -4.2393      2.00000
     22      -4.2393      2.00000
     23      -3.5373      2.00000
     24      -3.5373      2.00000
     25      -2.4020      2.00000
     26      -2.4020      2.00000
     27      -2.1515      2.00000
     28      -2.1515      2.00000
     29       4.7391      0.00000
     30       4.7391      0.00000
     31       5.6161      0.00000
     32       5.6161      0.00000
     33       6.1540      0.00000
     34       6.1540      0.00000
     35       6.6849      0.00000
     36       6.6849      0.00000
     37       7.6071      0.00000
     38       7.6071      0.00000
     39       8.3855      0.00000
     40       8.3855      0.00000
     41       9.1005      0.00000
     42       9.1005      0.00000
     43       9.6155      0.00000
     44       9.6155      0.00000
     45      10.0930      0.00000
     46      10.0931      0.00000
     47      10.2809      0.00000
     48      10.2810      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.546  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.113  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.113  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.587
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.110  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.413   0.042   0.206   0.019  -0.046  -0.112   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.042   0.002   0.007  -0.001  -0.002  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.206   0.007   0.033  -0.001   0.016   0.025  -0.000   0.001   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001  -0.001   1.207   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.046  -0.002   0.016   0.009   1.147  -0.135  -0.001   0.041  -0.001  -0.000   0.021  -0.000  -0.007   0.005   0.001  -0.012
 -0.112  -0.002   0.025   0.021  -0.135   0.941   0.000  -0.001   0.040  -0.000  -0.000   0.021  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.000   0.002   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.000   0.021  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.021  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.012   0.038  -0.000  -0.000   0.002  -0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.002   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   0.005   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.031  -0.004   0.005   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.030   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.001  -0.030  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0420: real time    0.0425
    FORLOC:  cpu time    0.0080: real time    0.0073
    FORNL :  cpu time    0.8649: real time    0.8642
    STRESS:  cpu time    3.3715: real time    3.3699
    FORCOR:  cpu time    0.0350: real time    0.0356
    FORHAR:  cpu time    0.0130: real time    0.0124
    MIXING:  cpu time    0.0010: real time    0.0022
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.51939   427.85748   333.92322     0.00000    -0.00000    -0.00000
  E(xc)    -238.94404  -239.03292  -239.77011    -0.00000     0.00000    -0.00000
  Local    -998.30554  -817.39618  -584.67704    -0.00001     0.00003     0.00002
  n-local  -202.82154  -216.32553  -217.99844    -0.04640    -0.00001    -0.00001
  augment     8.31267     9.11013     9.67657    -0.00000     0.00000     0.00000
  Kinetic  1155.49445  1176.61652  1203.91612     0.16107     0.00002     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32421     2.88197     5.72178     0.00000     0.00000     0.00000
  in kB      74.49745    23.02604    45.71524     0.00000     0.00000     0.00000
  external pressure =       47.75 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.995E+01 -.185E+01 0.409E+01   0.811E-03 -.211E-03 0.325E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.995E+01 0.185E+01 0.409E+01   -.811E-03 0.211E-03 0.325E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.995E+01 -.185E+01 -.409E+01   -.811E-03 -.211E-03 -.325E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.995E+01 0.185E+01 -.409E+01   0.811E-03 0.211E-03 -.325E-03
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   0.651E-04 -.309E-03 -.202E-03
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   -.650E-04 0.309E-03 -.201E-03
   0.844E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   -.650E-04 -.309E-03 0.201E-03
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   0.651E-04 0.309E-03 0.202E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.189E+01 -.577E+01 -.377E+01   -.458E-04 -.176E-03 -.103E-03
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.189E+01 0.577E+01 -.377E+01   0.458E-04 0.176E-03 -.103E-03
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.189E+01 -.577E+01 0.377E+01   0.458E-04 -.176E-03 0.103E-03
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.189E+01 0.577E+01 0.377E+01   -.458E-04 0.176E-03 0.103E-03
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   0.485E-04 0.323E-04 0.462E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   -.485E-04 -.323E-04 0.463E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   -.485E-04 0.323E-04 -.463E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   0.485E-04 -.323E-04 -.462E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.595E-04 -.175E-04 -.109E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.595E-04 0.175E-04 -.109E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.595E-04 -.175E-04 0.109E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.595E-04 0.175E-04 0.109E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.344E-01 -.460E+01 0.405E+01   0.315E-04 -.409E-04 0.395E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.344E-01 0.460E+01 0.405E+01   -.315E-04 0.409E-04 0.395E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.344E-01 -.460E+01 -.405E+01   -.315E-04 -.409E-04 -.395E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.344E-01 0.460E+01 -.405E+01   0.315E-04 0.409E-04 -.395E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   -.107E-13 -.622E-14 0.178E-14   0.765E-07 0.126E-07 -.737E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.667471     -0.983209     -0.561354
      1.53639      2.28621      5.36903        -0.667471      0.983209     -0.561354
      3.97279      0.03434      3.49807        -0.667471     -0.983209      0.561354
      3.33641      4.60676      7.93162         0.667471      0.983209      0.561354
      2.16840      2.20452      1.52603         1.208474      0.233376      0.867561
      0.26800      2.43658      5.95958        -1.208474     -0.233376      0.867561
      2.70440      4.52507      2.90752        -1.208474      0.233376     -0.867561
      4.60480      0.11603      7.34107         1.208474     -0.233376     -0.867561
      2.40716      3.03203      2.05362        -0.269741     -0.294870     -0.298305
      0.02924      1.60907      6.48717         0.269741      0.294870     -0.298305
      2.46564      0.71148      2.37993         0.269741     -0.294870      0.298305
      4.84356      3.92962      6.81348        -0.269741      0.294870      0.298305
      0.73287      1.45081      0.35202        -0.196933     -0.252650     -0.186848
      1.70353      3.19029      4.78557         0.196933      0.252650     -0.186848
      4.13993      3.77136      4.08153         0.196933     -0.252650      0.186848
      3.16927      0.86974      8.51508        -0.196933      0.252650      0.186848
      0.14082      2.42126      1.66879        -1.162782      0.325441      0.878171
      2.29558      2.21984      6.10234         1.162782     -0.325441      0.878171
      4.73198      0.10071      2.76476         1.162782      0.325441     -0.878171
      2.57722      4.54039      7.19831        -1.162782     -0.325441     -0.878171
      0.89513      3.16894      0.24385        -0.221450      0.984378     -0.530507
      1.54127      1.47216      4.67739         0.221450     -0.984378     -0.530507
      3.97767      0.84839      4.18970         0.221450      0.984378      0.530507
      3.33153      3.79271      8.62325        -0.221450     -0.984378      0.530507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.18499097 eV

  energy  without entropy=     -122.18499097  energy(sigma->0) =     -122.18499097
 


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


    POTLOK:  cpu time    0.4109: real time    0.4108


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


 writing wavefunctions
     LOOP+:  cpu time   61.3277: real time   64.5720
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   124580. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      76677. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   wavefun   :       6537. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       64.168
                            User time (sec):       62.325
                          System time (sec):        1.844
                         Elapsed time (sec):       67.532
  
                   Maximum memory used (kb):      129652.
                   Average memory used (kb):           0.
  
                          Minor page faults:        38825
                          Major page faults:            0
                 Voluntary context switches:         2622
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           67.535421                                1   1
    2      brgrid                                0.000729                              1   2
    3      fft3d_mpi                             0.136319                            159   2
    4        fftbas_plan_mpi                       0.123124                          159   3
    5          dfftw_execute                         0.051313                        477   4
    6          map_backward                          0.030095                        144   4
    7            map_gather                            0.008391                       72   5
    8            map_scatter                           0.010095                       72   5
    9          map_forward                           0.036957                        174   4
   10            map_gather                            0.011809                       99   5
   11            map_scatter                           0.008030                       99   5
   12      spher                                 0.070097                              1   2
   13      phase                                 0.049915                              9   2
   14      setdij_                               0.013047                             13   2
   15      proj                                  0.274551                              8   2
   16        proj1                                 0.274460                           24   3
   17      orthch                                0.031445                              1   2
   18        overl                                 0.000235                            8   3
   19        redis_proj                            0.003423                           24   3
   20        redis_pw                              0.017745                           16   3
   21        orth1                                 0.004593                           16   3
   22        lincom                                0.004080                            8   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.512035                             12   2
   25        set_rsgf_all                          0.000005                           12   3
   26      eddav                                49.856136                             15   2
   27        phase                                 0.697954                          120   3
   28        redis_proj                            0.422859                         5388   3
   29        redis_pw                              0.914237                         4281   3
   30        w1_copy                               0.184192                         4401   3
   31        fftwav_mpi                            2.809849                         1467   3
   32          fftwav                                2.808236                       1467   4
   33            fft3d                                 1.835443                     1467   5
   34        eccp                                  0.179748                          360   3
   35        truncate_high_frequency_w1            0.000390                         1827   3
   36        setup_precond                         0.072908                          360   3
   37        hamiltmu                             25.647293                         1467   3
   38          vhamil                                1.965509                       1467   4
   39          overl1                                0.119130                       1467   4
   40          vnlac0                               21.069575                       1467   4
   41            gemm                                 17.840983                    35208   5
   42            work_mul_crexp                        3.143072                    35208   5
   43          kinhamil                              2.298104                       1467   4
   44            fftext_mpi                            2.212440                     1467   5
   45              fft3d_mpi                             1.966757                   1467   6
   46                fft3d                                 1.964621                 1467   7
   47        overl                                 0.044165                         2574   3
   48        orth1                                 1.107687                         4401   3
   49        apply_precond                         0.062040                         1107   3
   50        w1_projall                           14.971719                         1107   3
   51          proj1                                14.969235                       1107   4
   52        pdssyex_zheevx                        0.189286                          120   3
   53        lincom                                0.096011                          120   3
   54      set_charge                            0.430369                             10   2
   55        soft_charge                           0.320172                           10   3
   56          fftwav_mpi                            0.238776                        160   4
   57            fftwav                                0.238677                      160   5
   58              fft3d                                 0.202463                    160   6
   59          pw_charge                             0.041024                        160   4
   60          fft3d_mpi                             0.011751                         10   4
   61            fftbas_plan_mpi                       0.007210                       10   5
   62              dfftw_execute                         0.002827                     30   6
   63              map_backward                          0.004075                     20   6
   64                map_gather                            0.001683                   20   7
   65                map_scatter                           0.000255                   20   7
   66        depsum                                0.005588                           10   3
   67        fft3d_mpi                             0.009670                           10   3
   68          fftbas_plan_mpi                       0.009313                         10   4
   69            dfftw_execute                         0.003224                       30   5
   70            map_backward                          0.005731                       20   5
   71              map_gather                            0.002006                     10   6
   72              map_scatter                           0.001433                     10   6
   73      brmix                                 0.014760                             10   2
   74        brpre                                 0.000276                           10   3
   75        setg0                                 0.005949                           11   3
   76        broyd                                 0.005041                           10   3
   77          brsav                                 0.000190                         96   4
   78          brget                                 0.000601                        309   4
   79      force_and_stress                      4.711206                              1   2
   80        set_charge                            0.042272                            1   3
   81          soft_charge                           0.031458                          1   4
   82            fftwav_mpi                            0.023937                       16   5
   83              fftwav                                0.023922                     16   6
   84                fft3d                                 0.020355                   16   7
   85            pw_charge                             0.003796                       16   5
   86            fft3d_mpi                             0.001116                        1   5
   87              fftbas_plan_mpi                       0.000681                      1   6
   88                dfftw_execute                         0.000284                    3   7
   89                map_backward                          0.000364                    2   7
   90                  map_gather                            0.000167                  2   8
   91                  map_scatter                           0.000024                  2   8
   92          depsum                                0.000472                          1   4
   93          fft3d_mpi                             0.001043                          1   4
   94            fftbas_plan_mpi                       0.001007                        1   5
   95              dfftw_execute                         0.000321                      3   6
   96              map_backward                          0.000643                      2   6
   97                map_gather                            0.000194                    1   7
   98                map_scatter                           0.000144                    1   7
   99        forloc                                0.007344                            1   3
  100        fornl                                 0.859094                            1   3
  101          phase                                 0.049134                          8   4
  102        fordep                                0.005077                            1   3
  103          setdij_                               0.004984                          6   4
  104        setdij_                               0.017723                           20   3
  105        set_dd_paw                            0.374301                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.002178                            1   3
  108        strelo                                0.004220                            1   3
  109        strenl                                3.346311                            1   3
  110          spher                                 0.985825                         19   4
  111          phase                                 0.455270                         72   4
  112          proj1                                 1.892771                        216   4
  113        fft3d_mpi                             0.008761                           11   3
  114          fftbas_plan_mpi                       0.008349                         11   4
  115            dfftw_execute                         0.003548                       33   5
  116            map_forward                           0.001870                       10   5
  117              map_gather                            0.000643                      5   6
  118              map_scatter                           0.000371                      5   6
  119            map_backward                          0.002607                       12   5
  120              map_gather                            0.000699                      6   6
  121              map_scatter                           0.000842                      6   6
  122        forhar                                0.010812                            2   3
  123        strehar                               0.003675                            1   3
  124        chggra                                0.004749                            1   3
  125          fft3d_mpi                             0.002465                          3   4
  126            fftbas_plan_mpi                       0.002354                        3   5
  127              dfftw_execute                         0.000972                      9   6
  128              map_forward                           0.000897                      4   6
  129                map_gather                            0.000341                    2   7
  130                map_scatter                           0.000155                    2   7
  131              map_backward                          0.000389                      2   6
  132                map_gather                            0.000087                    1   7
  133                map_scatter                           0.000137                    1   7
  134        brmix                                 0.002175                            1   3
  135          brpre                                 0.000027                          1   4
  136          setg0                                 0.000594                          1   4
  137          broyd                                 0.001084                          1   4
  138            brsav                                 0.000030                       16   5
  139            brget                                 0.000113                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 gemm                                   17.840983       35208
 proj1                                  17.136467        1347
 total_time                              7.434813           1
 set_dd_paw                              4.886330          13
 fft3d                                   4.022882        3110
 work_mul_crexp                          3.143072       35208
 eddav                                   2.455796          15
 vhamil                                  1.965509        1467
 phase                                   1.252273         209
 orth1                                   1.112280        4417
 spher                                   1.055922          20
 fftwav                                  1.012574        1643
 redis_pw                                0.931983        4297
 fornl                                   0.809960           1
 redis_proj                              0.426283        5412
 fftext_mpi                              0.245684        1467
 hamiltmu                                0.194975        1467
 pdssyex_zheevx                          0.189286         120
 w1_copy                                 0.184192        4401
 eccp                                    0.179748         360
 overl1                                  0.119130        1467
 set_charge                              0.104238          11
 lincom                                  0.100091         128
 kinhamil                                0.085664        1467
 vnlac0                                  0.085520        1467
 setup_precond                           0.072908         360
 dfftw_execute                           0.062489         585
 apply_precond                           0.062040        1107
 pw_charge                               0.044820         176
 overl                                   0.044400        2582
 setdij_                                 0.035754          39
 soft_charge                             0.031229          11
 map_gather                              0.026020         218
 force_and_stress                        0.022514           1
 map_scatter                             0.021486         218
 fft3d_mpi                               0.021223        1662
 map_forward                             0.018375         188
 map_backward                            0.017747         202
 strenl                                  0.012445           1
 forhar                                  0.010812           2
 forloc                                  0.007344           1
 setg0                                   0.006543          12
 depsum                                  0.006060          11
 fftbas_plan_mpi                         0.005921         195
 broyd                                   0.005191          11
 strelo                                  0.004220           1
 brmix                                   0.003964          11
 strehar                                 0.003675           1
 w1_projall                              0.002484        1107
 chggra                                  0.002284           1
 strkin                                  0.002178           1
 fftwav_mpi                              0.001727        1643
 orthch                                  0.001368           1
 brgrid                                  0.000729           1
 brget                                   0.000713         368
 truncate_high_frequency_w1              0.000390        1827
 brpre                                   0.000303          11
 brsav                                   0.000221         112
 fordep                                  0.000093           1
 proj                                    0.000091           8
 set_rsgf_all                            0.000006          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    67.5354208946228     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             67.535421           1
 eddav                                  49.856136          15
 hamiltmu                               25.647293        1467
 vnlac0                                 21.069575        1467
 gemm                                   17.840983       35208
 proj1                                  17.136467        1347
 w1_projall                             14.971719        1107
 set_dd_paw                              4.886336          13
 force_and_stress                        4.711206           1
 fft3d                                   4.022882        3110
 strenl                                  3.346311           1
 work_mul_crexp                          3.143072       35208
 fftwav_mpi                              3.072563        1643
 fftwav                                  3.070835        1643
 kinhamil                                2.298104        1467
 fftext_mpi                              2.212440        1467
 fft3d_mpi                               2.137882        1662
 vhamil                                  1.965509        1467
 phase                                   1.252273         209
 orth1                                   1.112280        4417
 spher                                   1.055922          20
 redis_pw                                0.931983        4297
 fornl                                   0.859094           1
 set_charge                              0.472641          11
 redis_proj                              0.426283        5412
 soft_charge                             0.351630          11
 proj                                    0.274551           8
 pdssyex_zheevx                          0.189286         120
 w1_copy                                 0.184192        4401
 eccp                                    0.179748         360
 fftbas_plan_mpi                         0.152038         195
 overl1                                  0.119130        1467
 lincom                                  0.100091         128
 setup_precond                           0.072908         360
 dfftw_execute                           0.062489         585
 apply_precond                           0.062040        1107
 pw_charge                               0.044820         176
 overl                                   0.044400        2582
 map_backward                            0.043904         202
 map_forward                             0.039724         188
 setdij_                                 0.035754          39
 orthch                                  0.031445           1
 map_gather                              0.026020         218
 map_scatter                             0.021486         218
 brmix                                   0.016935          11
 forhar                                  0.010812           2
 forloc                                  0.007344           1
 setg0                                   0.006543          12
 broyd                                   0.006125          11
 depsum                                  0.006060          11
 fordep                                  0.005077           1
 chggra                                  0.004749           1
 strelo                                  0.004220           1
 strehar                                 0.003675           1
 strkin                                  0.002178           1
 brgrid                                  0.000729           1
 brget                                   0.000713         368
 truncate_high_frequency_w1              0.000390        1827
 brpre                                   0.000303          11
 brsav                                   0.000221         112
 set_rsgf_all                            0.000006          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.027592  0.018899  0.003772  0.003738 seconds
Profiling took   0.044694 seconds
