 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:50:20
 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=    0.0117 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0522 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0035 (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 =  73728
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2412
   dimension x,y,z NGX =    36 NGY =   32 NGZ =   64
   dimension x,y,z NGXF=    72 NGYF=   64 NGZF=  128
   support grid    NGXF=    72 NGYF=   64 NGZF=  128
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 11.46, 12.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 22.93, 24.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    34 NGY =   32 NGZ =   61
 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  =  800.0 eV  58.80 Ry    7.67 a.u.  11.24 10.70 20.45*2*pi/ulx,y,z
   ENINI  =  800.0     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  :      800.00
  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:   10335
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   10298
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   10288
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   10296
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   10312
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   10300
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   10284
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   10278

 maximum and minimum number of plane-waves per node :     10335    10278

 maximum number of plane-waves:     10335
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   10   IZMAX=   20
   IXMIN=  -11   IYMIN=  -11   IZMIN=  -20

 WARNING: aliasing errors must be expected set NGX to  46 to avoid them
 WARNING: aliasing errors must be expected set NGY to  44 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  82 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    89589. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47628. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   wavefun   :       4116. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 21   NGZ = 41
  (NGX  = 72   NGY  = 64   NGZ  =128)
  gives a total of  19803 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          303 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0016


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


    POTLOK:  cpu time    0.0260: real time    0.0346
    SETDIJ:  cpu time    0.3759: real time    0.3764
     EDDAV:  cpu time    0.9948: real time    1.0080
       DOS:  cpu time    0.0020: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.3988: real time    1.4199

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.4229102E+03  (-0.3223716E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =      -102.36103631
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       422.91023088 eV

  energy without entropy =      422.91023092  energy(sigma->0) =      422.91023090


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




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


     EDDAV:  cpu time    1.5548: real time    1.5616
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.5558: real time    1.5615

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4828896E+03  (-0.4563639E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -585.25067110
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.97940387 eV

  energy without entropy =      -59.97940387  energy(sigma->0) =      -59.97940387


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




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


     EDDAV:  cpu time    1.2618: real time    1.2639
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2641

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6871756E+02  (-0.6774841E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.96823256
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.69696533 eV

  energy without entropy =     -128.69696533  energy(sigma->0) =     -128.69696533


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




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


     EDDAV:  cpu time    1.5528: real time    1.5545
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.5528: real time    1.5546

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4608883E+01  (-0.4599574E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.57711594
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.30584871 eV

  energy without entropy =     -133.30584871  energy(sigma->0) =     -133.30584871


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




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


     EDDAV:  cpu time    1.2498: real time    1.2504
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0270: real time    0.0269
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.2778: real time    1.2783

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6986770E-01  (-0.6984304E-01)
 number of electron      56.0000024 magnetization 
 augmentation part        0.7106369 magnetization 

 Broyden mixing:
  rms(total) = 0.19564E+01    rms(broyden)= 0.19555E+01
  rms(prec ) = 0.26910E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.64698365
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.37571642 eV

  energy without entropy =     -133.37571642  energy(sigma->0) =     -133.37571642


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




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


    POTLOK:  cpu time    0.0220: real time    0.3323
    SETDIJ:  cpu time    0.3779: real time    0.3782
     EDDAV:  cpu time    1.4308: real time    1.4322
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0245
    MIXING:  cpu time    0.0000: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.8567: real time    2.1683

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.9758416E+01  (-0.1614282E+01)
 number of electron      56.0000019 magnetization 
 augmentation part        0.5630990 magnetization 

 Broyden mixing:
  rms(total) = 0.88193E+00    rms(broyden)= 0.88180E+00
  rms(prec ) = 0.11443E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3516
  1.3516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1165.99309921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41884885
  PAW double counting   =      2221.78123697    -2205.98720972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.17689643
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.61730044 eV

  energy without entropy =     -123.61730044  energy(sigma->0) =     -123.61730044


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




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


    POTLOK:  cpu time    0.0220: real time    0.0233
    SETDIJ:  cpu time    0.3769: real time    0.3781
     EDDAV:  cpu time    1.3648: real time    1.3635
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0230: real time    0.0238
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.7877: real time    1.7902

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1346874E+01  (-0.2436294E+00)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5462543 magnetization 

 Broyden mixing:
  rms(total) = 0.41165E+00    rms(broyden)= 0.41160E+00
  rms(prec ) = 0.50703E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7435
  1.2429  2.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1207.11130433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.83591920
  PAW double counting   =      2352.48986503    -2336.89040186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.93432379
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.27042667 eV

  energy without entropy =     -122.27042667  energy(sigma->0) =     -122.27042667


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




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


    POTLOK:  cpu time    0.0240: real time    0.0241
    SETDIJ:  cpu time    0.3779: real time    0.3780
     EDDAV:  cpu time    1.3948: real time    1.3942
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0230: real time    0.0238
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.8217: real time    1.8212

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1772647E+00  (-0.4548892E-01)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5566363 magnetization 

 Broyden mixing:
  rms(total) = 0.67244E-01    rms(broyden)= 0.67236E-01
  rms(prec ) = 0.91580E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6024
  2.2631  1.2721  1.2721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1221.82221948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.66737317
  PAW double counting   =      2379.29378721    -2363.63218319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.93973874
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.09316195 eV

  energy without entropy =     -122.09316195  energy(sigma->0) =     -122.09316195


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




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


    POTLOK:  cpu time    0.0220: real time    0.0228
    SETDIJ:  cpu time    0.3779: real time    0.3780
     EDDAV:  cpu time    1.3948: real time    1.3958
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0237
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.8197: real time    1.8215

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.4676068E-02  (-0.4198713E-02)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552548 magnetization 

 Broyden mixing:
  rms(total) = 0.26528E-01    rms(broyden)= 0.26526E-01
  rms(prec ) = 0.33657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6688
  2.5067  1.1717  1.1717  1.8252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.88568935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.98886256
  PAW double counting   =      2388.85628799    -2373.21561967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.18149863
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.09783802 eV

  energy without entropy =     -122.09783802  energy(sigma->0) =     -122.09783802


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




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


    POTLOK:  cpu time    0.0220: real time    0.0233
    SETDIJ:  cpu time    0.3779: real time    0.3780
     EDDAV:  cpu time    1.3178: real time    1.3165
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0238
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.7427: real time    1.7428

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4771482E-02  (-0.1196464E-02)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5542968 magnetization 

 Broyden mixing:
  rms(total) = 0.15398E-01    rms(broyden)= 0.15393E-01
  rms(prec ) = 0.19731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5998
  2.5134  1.5262  1.5262  1.5565  0.8767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.24071951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12372349
  PAW double counting   =      2392.58155700    -2376.94102829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.96596127
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10260950 eV

  energy without entropy =     -122.10260950  energy(sigma->0) =     -122.10260950


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




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


    POTLOK:  cpu time    0.0230: real time    0.0240
    SETDIJ:  cpu time    0.3769: real time    0.3777
     EDDAV:  cpu time    1.5948: real time    1.5947
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0243
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    2.0207: real time    2.0221

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1896620E-03  (-0.2186991E-03)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5562049 magnetization 

 Broyden mixing:
  rms(total) = 0.71354E-02    rms(broyden)= 0.71312E-02
  rms(prec ) = 0.94079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5764
  2.6781  2.2960  1.4297  0.9080  1.0734  1.0734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.79581144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.09995083
  PAW double counting   =      2392.29894032    -2376.65136139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.39433657
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10279916 eV

  energy without entropy =     -122.10279916  energy(sigma->0) =     -122.10279916


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




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


    POTLOK:  cpu time    0.0210: real time    1.6546
    SETDIJ:  cpu time    0.3779: real time    0.3776
     EDDAV:  cpu time    1.2568: real time    1.2561
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0237
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.6807: real time    3.3133

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.8868987E-04  (-0.7172081E-04)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5555816 magnetization 

 Broyden mixing:
  rms(total) = 0.17247E-02    rms(broyden)= 0.17239E-02
  rms(prec ) = 0.23043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5694
  2.7132  2.4633  1.3787  1.3787  0.9325  1.0597  1.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.20622056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11867981
  PAW double counting   =      2393.98256652    -2378.34078282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.99694988
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10288785 eV

  energy without entropy =     -122.10288785  energy(sigma->0) =     -122.10288785


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




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


    POTLOK:  cpu time    0.0210: real time    0.0234
    SETDIJ:  cpu time    0.3779: real time    0.3776
     EDDAV:  cpu time    1.4468: real time    1.4469
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0236
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.8707: real time    1.8731

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2953063E-04  (-0.1331633E-04)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552713 magnetization 

 Broyden mixing:
  rms(total) = 0.87064E-03    rms(broyden)= 0.86896E-03
  rms(prec ) = 0.10888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5502
  2.8033  2.2477  1.6436  1.6436  1.1574  0.9715  0.9673  0.9673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.16760946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11640943
  PAW double counting   =      2393.77666500    -2378.13462672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.03357472
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10291738 eV

  energy without entropy =     -122.10291738  energy(sigma->0) =     -122.10291738


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




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


    POTLOK:  cpu time    0.0220: real time    0.0235
    SETDIJ:  cpu time    0.3769: real time    0.3775
     EDDAV:  cpu time    1.3198: real time    1.3193
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0230: real time    0.0237
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.7447: real time    1.7456

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2874096E-05  (-0.7260482E-06)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552956 magnetization 

 Broyden mixing:
  rms(total) = 0.59261E-03    rms(broyden)= 0.59249E-03
  rms(prec ) = 0.76017E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5984
  2.8524  2.6198  2.0265  1.3819  1.3819  0.9191  1.0844  1.0599  1.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.18476532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11895334
  PAW double counting   =      2393.71919801    -2378.07683884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.01928654
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10292026 eV

  energy without entropy =     -122.10292026  energy(sigma->0) =     -122.10292026


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




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


    POTLOK:  cpu time    0.0220: real time    0.0234
    SETDIJ:  cpu time    0.3779: real time    0.3775
     EDDAV:  cpu time    1.2108: real time    1.2127
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.6118: real time    1.6138

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7279336E-06  (-0.2593778E-06)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5552956 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.17919313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11809047
  PAW double counting   =      2393.68559689    -2378.04312299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.02411131
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.10292098 eV

  energy without entropy =     -122.10292098  energy(sigma->0) =     -122.10292098


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




 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)
       1-109.7638       2-109.7638       3-109.7638       4-109.7638       5-108.4512
       6-108.4512       7-108.4512       8-108.4512       9 -38.2460      10 -38.2460
      11 -38.2460      12 -38.2460      13 -36.5852      14 -36.5852      15 -36.5852
      16 -36.5852      17 -36.9645      18 -36.9645      19 -36.9645      20 -36.9645
      21 -36.8218      22 -36.8218      23 -36.8218      24 -36.8218
 
 
 
 E-fermi :  -1.8720     XC(G=0):  -7.5628     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6663      2.00000
      2     -21.6201      2.00000
      3     -21.0502      2.00000
      4     -21.0144      2.00000
      5     -12.9078      2.00000
      6     -12.7668      2.00000
      7     -12.6155      2.00000
      8     -12.3941      2.00000
      9      -8.9140      2.00000
     10      -8.7144      2.00000
     11      -8.3460      2.00000
     12      -8.3004      2.00000
     13      -7.0193      2.00000
     14      -7.0114      2.00000
     15      -6.6424      2.00000
     16      -6.6204      2.00000
     17      -6.5404      2.00000
     18      -6.5211      2.00000
     19      -6.0559      2.00000
     20      -5.8754      2.00000
     21      -4.4186      2.00000
     22      -4.3995      2.00000
     23      -3.3833      2.00000
     24      -3.0149      2.00000
     25      -2.9955      2.00000
     26      -2.4019      2.00000
     27      -2.2176      2.00000
     28      -2.1656      2.00000
     29       3.8044      0.00000
     30       4.0081      0.00000
     31       5.1597      0.00000
     32       5.2449      0.00000
     33       6.1639      0.00000
     34       7.3873      0.00000
     35       7.6419      0.00000
     36       7.7343      0.00000
     37       7.7406      0.00000
     38       7.9276      0.00000
     39       8.1778      0.00000
     40       8.7425      0.00000
     41       8.8970      0.00000
     42       9.0405      0.00000
     43       9.2618      0.00000
     44       9.3104      0.00000
     45       9.5322      0.00000
     46      10.2406      0.00000
     47      10.5100      0.00000
     48      10.7104      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6418      2.00000
      2     -21.6185      2.00000
      3     -21.0403      2.00000
      4     -21.0225      2.00000
      5     -12.8810      2.00000
      6     -12.8133      2.00000
      7     -12.7261      2.00000
      8     -12.6269      2.00000
      9      -8.8350      2.00000
     10      -8.7418      2.00000
     11      -8.1656      2.00000
     12      -8.0228      2.00000
     13      -7.1220      2.00000
     14      -7.0178      2.00000
     15      -6.8168      2.00000
     16      -6.5005      2.00000
     17      -6.4350      2.00000
     18      -6.3168      2.00000
     19      -6.1740      2.00000
     20      -6.1041      2.00000
     21      -4.4148      2.00000
     22      -4.4015      2.00000
     23      -3.1566      2.00000
     24      -2.9888      2.00000
     25      -2.6866      2.00000
     26      -2.3046      2.00000
     27      -2.2488      2.00000
     28      -2.1128      2.00000
     29       3.5442      0.00000
     30       4.0280      0.00000
     31       4.8285      0.00000
     32       5.4757      0.00000
     33       5.9484      0.00000
     34       6.0903      0.00000
     35       6.5753      0.00000
     36       7.5534      0.00000
     37       7.8294      0.00000
     38       7.9781      0.00000
     39       8.4226      0.00000
     40       8.7889      0.00000
     41       8.8882      0.00000
     42       9.2132      0.00000
     43       9.4907      0.00000
     44       9.6753      0.00000
     45       9.7902      0.00000
     46       9.9238      0.00000
     47      10.3477      0.00000
     48      10.4735      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5092      2.00000
      2     -21.4795      2.00000
      3     -21.1942      2.00000
      4     -21.1833      2.00000
      5     -12.7672      2.00000
      6     -12.7333      2.00000
      7     -12.6704      2.00000
      8     -12.5068      2.00000
      9      -8.8688      2.00000
     10      -8.5668      2.00000
     11      -8.5611      2.00000
     12      -8.4103      2.00000
     13      -7.0235      2.00000
     14      -6.9929      2.00000
     15      -6.6540      2.00000
     16      -6.5853      2.00000
     17      -6.5790      2.00000
     18      -6.4671      2.00000
     19      -5.9927      2.00000
     20      -5.8873      2.00000
     21      -4.4869      2.00000
     22      -4.1291      2.00000
     23      -3.9180      2.00000
     24      -3.3835      2.00000
     25      -2.6324      2.00000
     26      -2.5856      2.00000
     27      -2.2817      2.00000
     28      -2.0642      2.00000
     29       4.5422      0.00000
     30       5.0600      0.00000
     31       5.5148      0.00000
     32       6.0685      0.00000
     33       6.5908      0.00000
     34       6.8015      0.00000
     35       6.9171      0.00000
     36       7.4098      0.00000
     37       7.7666      0.00000
     38       7.9819      0.00000
     39       8.5357      0.00000
     40       8.7885      0.00000
     41       8.8080      0.00000
     42       8.8388      0.00000
     43       8.9510      0.00000
     44       9.5547      0.00000
     45       9.7521      0.00000
     46      10.2942      0.00000
     47      10.6437      0.00000
     48      10.6821      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4913      2.00000
      2     -21.4763      2.00000
      3     -21.1869      2.00000
      4     -21.1815      2.00000
      5     -12.8090      2.00000
      6     -12.7947      2.00000
      7     -12.7686      2.00000
      8     -12.6667      2.00000
      9      -8.7124      2.00000
     10      -8.6046      2.00000
     11      -8.3145      2.00000
     12      -8.2275      2.00000
     13      -7.0740      2.00000
     14      -7.0148      2.00000
     15      -6.8784      2.00000
     16      -6.6251      2.00000
     17      -6.4420      2.00000
     18      -6.3613      2.00000
     19      -6.1066      2.00000
     20      -6.0887      2.00000
     21      -4.3123      2.00000
     22      -4.1540      2.00000
     23      -3.6254      2.00000
     24      -3.4526      2.00000
     25      -2.4868      2.00000
     26      -2.3531      2.00000
     27      -2.2175      2.00000
     28      -2.0477      2.00000
     29       4.4770      0.00000
     30       4.8614      0.00000
     31       5.5303      0.00000
     32       5.7328      0.00000
     33       5.9459      0.00000
     34       6.2965      0.00000
     35       6.6112      0.00000
     36       6.9530      0.00000
     37       7.7962      0.00000
     38       7.9635      0.00000
     39       8.0979      0.00000
     40       8.6680      0.00000
     41       8.8922      0.00000
     42       9.1924      0.00000
     43       9.3941      0.00000
     44       9.5235      0.00000
     45       9.8393      0.00000
     46      10.0814      0.00000
     47      10.4175      0.00000
     48      10.6477      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6439      2.00000
      2     -21.6439      2.00000
      3     -21.0315      2.00000
      4     -21.0315      2.00000
      5     -12.8619      2.00000
      6     -12.8619      2.00000
      7     -12.4798      2.00000
      8     -12.4798      2.00000
      9      -8.8244      2.00000
     10      -8.8244      2.00000
     11      -8.3125      2.00000
     12      -8.3125      2.00000
     13      -7.0242      2.00000
     14      -7.0242      2.00000
     15      -6.6151      2.00000
     16      -6.6151      2.00000
     17      -6.5239      2.00000
     18      -6.5239      2.00000
     19      -5.9890      2.00000
     20      -5.9890      2.00000
     21      -4.4119      2.00000
     22      -4.4119      2.00000
     23      -3.2464      2.00000
     24      -3.2464      2.00000
     25      -2.6464      2.00000
     26      -2.6464      2.00000
     27      -2.1882      2.00000
     28      -2.1882      2.00000
     29       3.9421      0.00000
     30       3.9421      0.00000
     31       5.2329      0.00000
     32       5.2329      0.00000
     33       6.6464      0.00000
     34       6.6464      0.00000
     35       7.4612      0.00000
     36       7.4612      0.00000
     37       8.0562      0.00000
     38       8.0562      0.00000
     39       8.5076      0.00000
     40       8.5076      0.00000
     41       8.9068      0.00000
     42       8.9068      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7039      0.00000
     46       9.7039      0.00000
     47      10.7274      0.00000
     48      10.7347      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6303      2.00000
      2     -21.6303      2.00000
      3     -21.0313      2.00000
      4     -21.0313      2.00000
      5     -12.8569      2.00000
      6     -12.8569      2.00000
      7     -12.6667      2.00000
      8     -12.6667      2.00000
      9      -8.7930      2.00000
     10      -8.7930      2.00000
     11      -8.0884      2.00000
     12      -8.0884      2.00000
     13      -7.0887      2.00000
     14      -7.0887      2.00000
     15      -6.6514      2.00000
     16      -6.6514      2.00000
     17      -6.3763      2.00000
     18      -6.3763      2.00000
     19      -6.1340      2.00000
     20      -6.1340      2.00000
     21      -4.4052      2.00000
     22      -4.4052      2.00000
     23      -3.0787      2.00000
     24      -3.0787      2.00000
     25      -2.5033      2.00000
     26      -2.5033      2.00000
     27      -2.1716      2.00000
     28      -2.1716      2.00000
     29       3.9604      0.00000
     30       3.9604      0.00000
     31       4.7919      0.00000
     32       4.7919      0.00000
     33       6.1463      0.00000
     34       6.1463      0.00000
     35       7.1878      0.00000
     36       7.1878      0.00000
     37       7.7961      0.00000
     38       7.7961      0.00000
     39       8.5594      0.00000
     40       8.5594      0.00000
     41       9.1761      0.00000
     42       9.1761      0.00000
     43       9.3003      0.00000
     44       9.3003      0.00000
     45       9.6885      0.00000
     46       9.6885      0.00000
     47      10.4967      0.00000
     48      10.4977      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4947      2.00000
      2     -21.4947      2.00000
      3     -21.1884      2.00000
      4     -21.1884      2.00000
      5     -12.7649      2.00000
      6     -12.7649      2.00000
      7     -12.5743      2.00000
      8     -12.5743      2.00000
      9      -8.7534      2.00000
     10      -8.7534      2.00000
     11      -8.4537      2.00000
     12      -8.4537      2.00000
     13      -6.9957      2.00000
     14      -6.9957      2.00000
     15      -6.6332      2.00000
     16      -6.6332      2.00000
     17      -6.5155      2.00000
     18      -6.5155      2.00000
     19      -5.9445      2.00000
     20      -5.9445      2.00000
     21      -4.3669      2.00000
     22      -4.3669      2.00000
     23      -3.6071      2.00000
     24      -3.6071      2.00000
     25      -2.6129      2.00000
     26      -2.6129      2.00000
     27      -2.1509      2.00000
     28      -2.1509      2.00000
     29       4.8019      0.00000
     30       4.8019      0.00000
     31       5.9594      0.00000
     32       5.9594      0.00000
     33       6.4690      0.00000
     34       6.4690      0.00000
     35       7.1405      0.00000
     36       7.1405      0.00000
     37       7.7808      0.00000
     38       7.7808      0.00000
     39       8.5519      0.00000
     40       8.5519      0.00000
     41       8.8020      0.00000
     42       8.8020      0.00000
     43       9.5563      0.00000
     44       9.5563      0.00000
     45      10.0269      0.00000
     46      10.0269      0.00000
     47      10.5687      0.00000
     48      10.5759      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4839      2.00000
      2     -21.4839      2.00000
      3     -21.1842      2.00000
      4     -21.1842      2.00000
      5     -12.8067      2.00000
      6     -12.8067      2.00000
      7     -12.7134      2.00000
      8     -12.7134      2.00000
      9      -8.6400      2.00000
     10      -8.6400      2.00000
     11      -8.2944      2.00000
     12      -8.2944      2.00000
     13      -7.0124      2.00000
     14      -7.0124      2.00000
     15      -6.8076      2.00000
     16      -6.8076      2.00000
     17      -6.3600      2.00000
     18      -6.3600      2.00000
     19      -6.1161      2.00000
     20      -6.1161      2.00000
     21      -4.2366      2.00000
     22      -4.2366      2.00000
     23      -3.5344      2.00000
     24      -3.5344      2.00000
     25      -2.3992      2.00000
     26      -2.3992      2.00000
     27      -2.1484      2.00000
     28      -2.1484      2.00000
     29       4.7377      0.00000
     30       4.7377      0.00000
     31       5.6150      0.00000
     32       5.6150      0.00000
     33       6.1536      0.00000
     34       6.1536      0.00000
     35       6.6844      0.00000
     36       6.6844      0.00000
     37       7.6068      0.00000
     38       7.6068      0.00000
     39       8.3846      0.00000
     40       8.3846      0.00000
     41       9.1011      0.00000
     42       9.1011      0.00000
     43       9.6167      0.00000
     44       9.6167      0.00000
     45      10.0944      0.00000
     46      10.0944      0.00000
     47      10.2825      0.00000
     48      10.2825      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
 10.544  -0.031   0.041  -0.001   0.005   0.011   0.000   0.001
 -0.031  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.041   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.614   0.000   0.001  -0.112  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.110
  0.011   0.001   0.001   0.001  -0.003  -3.621  -0.000   0.001
  0.000   0.000   0.000  -0.112  -0.001  -0.000  26.587  -0.000
  0.001  -0.001  -0.000  -0.001  -0.110   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.108   0.001  -0.004
 -0.000  -0.000  -0.000   0.109   0.000   0.000 -17.927  -0.000
 -0.000   0.001   0.000   0.000   0.108  -0.001  -0.000 -17.925
 -0.000   0.002   0.000   0.000  -0.001   0.106  -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   0.002   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
  1.431   0.016   0.290   0.020  -0.047  -0.114   0.000  -0.001  -0.002  -0.000  -0.000  -0.001   0.001  -0.002   0.002  -0.004
  0.016   0.001   0.003  -0.002  -0.001   0.002  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.290   0.003   0.061   0.004   0.011   0.011  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.020  -0.002   0.004   1.210   0.009   0.021   0.040  -0.001   0.000   0.017  -0.000  -0.000  -0.005  -0.038   0.006  -0.007
 -0.047  -0.001   0.011   0.009   1.149  -0.136  -0.001   0.041  -0.001  -0.000   0.018   0.000  -0.007   0.005   0.001  -0.011
 -0.114   0.002   0.011   0.021  -0.136   0.943   0.000  -0.001   0.040  -0.000   0.000   0.019  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
 -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.018   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   0.019  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.038   0.005  -0.007  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.000  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.037   0.013   0.000   0.001   0.001   0.000   0.001   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.001   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.002   0.000   0.000  -0.005   0.000   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.002  -0.031  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0240: real time    0.0236
    FORLOC:  cpu time    0.0050: real time    0.0047
    FORNL :  cpu time    0.5139: real time    0.5136
    STRESS:  cpu time    1.6787: real time    1.6778
    FORCOR:  cpu time    0.0230: real time    0.0227
    FORHAR:  cpu time    0.0070: real time    0.0075
    MIXING:  cpu time    0.0020: real time    0.0015
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.47887   427.80451   333.88449     0.00000    -0.00000    -0.00000
  E(xc)    -238.97633  -239.06964  -239.80279    -0.00000     0.00000    -0.00000
  Local    -998.46712  -817.56992  -584.87711    -0.00001     0.00003     0.00002
  n-local  -205.65653  -219.43457  -221.12978    -0.06100    -0.00001    -0.00001
  augment     8.10320     8.88896     9.45312    -0.00000     0.00000     0.00000
  Kinetic  1156.58771  1177.82434  1205.12038     0.16268     0.00002     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.13863     0.49615     3.29977     0.00000     0.00000     0.00000
  in kB      57.03539     3.96412    26.36412     0.00000     0.00000     0.00000
  external pressure =       29.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  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   0.998E+01 -.185E+01 0.410E+01   0.506E-03 -.166E-03 0.170E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.998E+01 0.185E+01 0.410E+01   -.506E-03 0.166E-03 0.170E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.998E+01 -.185E+01 -.410E+01   -.506E-03 -.166E-03 -.170E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.998E+01 0.185E+01 -.410E+01   0.506E-03 0.166E-03 -.169E-03
   -.843E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   -.202E-03 -.293E-03 -.486E-03
   0.843E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   0.202E-03 0.293E-03 -.485E-03
   0.843E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   0.202E-03 -.293E-03 0.485E-03
   -.843E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   -.202E-03 0.293E-03 0.486E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.189E+01 -.577E+01 -.377E+01   -.387E-04 -.128E-03 -.832E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.189E+01 0.577E+01 -.377E+01   0.387E-04 0.128E-03 -.832E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.189E+01 -.577E+01 0.377E+01   0.387E-04 -.128E-03 0.831E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.189E+01 0.577E+01 0.377E+01   -.387E-04 0.128E-03 0.832E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.924E+00 0.480E+01 0.318E+01   0.322E-04 0.107E-03 0.803E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.924E+00 -.480E+01 0.318E+01   -.322E-04 -.107E-03 0.803E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.924E+00 0.480E+01 -.318E+01   -.322E-04 0.107E-03 -.803E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.924E+00 -.480E+01 -.318E+01   0.322E-04 -.107E-03 -.803E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.452E+01 -.318E+00 -.432E+01   0.917E-04 -.195E-04 -.906E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.452E+01 0.318E+00 -.432E+01   -.917E-04 0.195E-04 -.905E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.452E+01 -.318E+00 0.432E+01   -.917E-04 -.195E-04 0.905E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.452E+01 0.318E+00 0.432E+01   0.917E-04 0.195E-04 0.906E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.341E-01 -.459E+01 0.404E+01   0.457E-05 -.106E-03 0.818E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.341E-01 0.459E+01 0.404E+01   -.457E-05 0.106E-03 0.818E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.341E-01 -.459E+01 -.404E+01   -.457E-05 -.106E-03 -.818E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.341E-01 0.459E+01 -.404E+01   0.457E-05 0.106E-03 -.818E-04
 -----------------------------------------------------------------------------------------------
   -.483E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   -.356E-14 0.888E-15 0.178E-14   0.795E-07 0.149E-07 -.780E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.676334     -0.980170     -0.552723
      1.53639      2.28621      5.36903        -0.676334      0.980170     -0.552723
      3.97279      0.03434      3.49807        -0.676334     -0.980170      0.552723
      3.33641      4.60676      7.93162         0.676334      0.980170      0.552723
      2.16840      2.20452      1.52603         1.206960      0.227767      0.863653
      0.26800      2.43658      5.95958        -1.206960     -0.227767      0.863653
      2.70440      4.52507      2.90752        -1.206960      0.227767     -0.863653
      4.60480      0.11603      7.34107         1.206960     -0.227767     -0.863653
      2.40716      3.03203      2.05362        -0.270157     -0.293894     -0.298103
      0.02924      1.60907      6.48717         0.270157      0.293894     -0.298103
      2.46564      0.71148      2.37993         0.270157     -0.293894      0.298103
      4.84356      3.92962      6.81348        -0.270157      0.293894      0.298103
      0.73287      1.45081      0.35202        -0.198567     -0.263612     -0.193655
      1.70353      3.19029      4.78557         0.198567      0.263612     -0.193655
      4.13993      3.77136      4.08153         0.198567     -0.263612      0.193655
      3.16927      0.86974      8.51508        -0.198567      0.263612      0.193655
      0.14082      2.42126      1.66879        -1.169727      0.325805      0.884616
      2.29558      2.21984      6.10234         1.169727     -0.325805      0.884616
      4.73198      0.10071      2.76476         1.169727      0.325805     -0.884616
      2.57722      4.54039      7.19831        -1.169727     -0.325805     -0.884616
      0.89513      3.16894      0.24385        -0.221572      0.992769     -0.537835
      1.54127      1.47216      4.67739         0.221572     -0.992769     -0.537835
      3.97767      0.84839      4.18970         0.221572      0.992769      0.537835
      3.33153      3.79271      8.62325        -0.221572     -0.992769      0.537835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.10292098 eV

  energy  without entropy=     -122.10292098  energy(sigma->0) =     -122.10292098
 


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


    POTLOK:  cpu time    0.3979: real time    0.3984


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


 writing wavefunctions
     LOOP+:  cpu time   28.9816: real time   32.8036
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    89589. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47628. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   wavefun   :       4116. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       30.769
                            User time (sec):       29.615
                          System time (sec):        1.154
                         Elapsed time (sec):       34.726
  
                   Maximum memory used (kb):       94428.
                   Average memory used (kb):           0.
  
                          Minor page faults:        27048
                          Major page faults:            0
                 Voluntary context switches:         2013
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           34.730206                                1   1
    2      brgrid                                0.000460                              1   2
    3      fft3d_mpi                             0.078769                            159   2
    4        fftbas_plan_mpi                       0.069611                          159   3
    5          dfftw_execute                         0.028405                        477   4
    6          map_backward                          0.016165                        144   4
    7            map_gather                            0.004124                       72   5
    8            map_scatter                           0.004275                       72   5
    9          map_forward                           0.021559                        174   4
   10            map_gather                            0.005252                       99   5
   11            map_scatter                           0.005215                       99   5
   12      spher                                 0.041453                              1   2
   13      phase                                 0.030841                              9   2
   14      setdij_                               0.010922                             13   2
   15      proj                                  0.095401                              8   2
   16        proj1                                 0.095332                           24   3
   17      orthch                                0.022559                              1   2
   18        overl                                 0.000217                            8   3
   19        redis_proj                            0.003013                           24   3
   20        redis_pw                              0.012283                           16   3
   21        orth1                                 0.003045                           16   3
   22        lincom                                0.002726                            8   3
   23      redis_pw_over_bands                   0.000001                              1   2
   24      set_dd_paw                            4.519414                             12   2
   25        set_rsgf_all                          0.000010                           12   3
   26      eddav                                20.354001                             15   2
   27        phase                                 0.441708                          120   3
   28        redis_proj                            0.201316                         5172   3
   29        redis_pw                              0.529505                         4119   3
   30        w1_copy                               0.109424                         4239   3
   31        fftwav_mpi                            1.495059                         1413   3
   32          fftwav                                1.493837                       1413   4
   33            fft3d                                 1.000107                     1413   5
   34        eccp                                  0.089360                          360   3
   35        truncate_high_frequency_w1            0.000345                         1773   3
   36        setup_precond                         0.044743                          360   3
   37        hamiltmu                              9.554804                         1413   3
   38          vhamil                                0.914655                       1413   4
   39          overl1                                0.091147                       1413   4
   40          vnlac0                                7.232011                       1413   4
   41            gemm                                  5.976580                    33912   5
   42            work_mul_crexp                        1.210108                    33912   5
   43          kinhamil                              1.196127                       1413   4
   44            fftext_mpi                            1.148582                     1413   5
   45              fft3d_mpi                             1.059455                   1413   6
   46                fft3d                                 1.057765                 1413   7
   47        overl                                 0.034929                         2466   3
   48        orth1                                 0.646143                         4239   3
   49        apply_precond                         0.022659                         1053   3
   50        w1_projall                            5.075129                         1053   3
   51          proj1                                 5.072878                       1053   4
   52        pdssyex_zheevx                        0.187391                          120   3
   53        lincom                                0.060804                          120   3
   54      set_charge                            0.239981                             10   2
   55        soft_charge                           0.171778                           10   3
   56          fftwav_mpi                            0.132971                        160   4
   57            fftwav                                0.132879                      160   5
   58              fft3d                                 0.114112                    160   6
   59          pw_charge                             0.019014                        160   4
   60          fft3d_mpi                             0.007413                         10   4
   61            fftbas_plan_mpi                       0.004557                       10   5
   62              dfftw_execute                         0.001263                     30   6
   63              map_backward                          0.003044                     20   6
   64                map_gather                            0.001035                   20   7
   65                map_scatter                           0.000134                   20   7
   66        depsum                                0.005033                           10   3
   67        fft3d_mpi                             0.005618                           10   3
   68          fftbas_plan_mpi                       0.005361                         10   4
   69            dfftw_execute                         0.001800                       30   5
   70            map_backward                          0.003229                       20   5
   71              map_gather                            0.000817                     10   6
   72              map_scatter                           0.000618                     10   6
   73      brmix                                 0.010415                             10   2
   74        brpre                                 0.000206                           10   3
   75        setg0                                 0.003990                           11   3
   76        broyd                                 0.003973                           10   3
   77          brsav                                 0.000153                         96   4
   78          brget                                 0.000488                        309   4
   79      force_and_stress                      2.628054                              1   2
   80        set_charge                            0.023479                            1   3
   81          soft_charge                           0.016653                          1   4
   82            fftwav_mpi                            0.012945                       16   5
   83              fftwav                                0.012934                     16   6
   84                fft3d                                 0.011269                   16   7
   85            pw_charge                             0.001795                       16   5
   86            fft3d_mpi                             0.000719                        1   5
   87              fftbas_plan_mpi                       0.000437                      1   6
   88                dfftw_execute                         0.000124                    3   7
   89                map_backward                          0.000289                    2   7
   90                  map_gather                            0.000104                  2   8
   91                  map_scatter                           0.000014                  2   8
   92          depsum                                0.000505                          1   4
   93          fft3d_mpi                             0.000593                          1   4
   94            fftbas_plan_mpi                       0.000567                        1   5
   95              dfftw_execute                         0.000182                      3   6
   96              map_backward                          0.000341                      2   6
   97                map_gather                            0.000094                    1   7
   98                map_scatter                           0.000063                    1   7
   99        forloc                                0.004743                            1   3
  100        fornl                                 0.509616                            1   3
  101          phase                                 0.029741                          8   4
  102        fordep                                0.003966                            1   3
  103          setdij_                               0.003883                          6   4
  104        setdij_                               0.012706                           20   3
  105        set_dd_paw                            0.373975                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.001559                            1   3
  108        strelo                                0.002762                            1   3
  109        strenl                                1.661221                            1   3
  110          spher                                 0.564368                         19   4
  111          phase                                 0.271111                         72   4
  112          proj1                                 0.811031                        216   4
  113        fft3d_mpi                             0.005091                           11   3
  114          fftbas_plan_mpi                       0.004802                         11   4
  115            dfftw_execute                         0.002069                       33   5
  116            map_forward                           0.001178                       10   5
  117              map_gather                            0.000307                      5   6
  118              map_scatter                           0.000260                      5   6
  119            map_backward                          0.001317                       12   5
  120              map_gather                            0.000347                      6   6
  121              map_scatter                           0.000358                      6   6
  122        forhar                                0.007002                            2   3
  123        strehar                               0.002288                            1   3
  124        chggra                                0.002536                            1   3
  125          fft3d_mpi                             0.001283                          3   4
  126            fftbas_plan_mpi                       0.001205                        3   5
  127              dfftw_execute                         0.000544                      9   6
  128              map_forward                           0.000384                      4   6
  129                map_gather                            0.000122                    2   7
  130                map_scatter                           0.000103                    2   7
  131              map_backward                          0.000203                      2   6
  132                map_gather                            0.000049                    1   7
  133                map_scatter                           0.000058                    1   7
  134        brmix                                 0.001457                            1   3
  135          brpre                                 0.000020                          1   4
  136          setg0                                 0.000377                          1   4
  137          broyd                                 0.000842                          1   4
  138            brsav                                 0.000026                       16   5
  139            brget                                 0.000082                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              6.697934           1
 proj1                                   5.979241        1293
 gemm                                    5.976580       33912
 set_dd_paw                              4.893378          13
 fft3d                                   2.183253        3002
 eddav                                   1.860684          15
 work_mul_crexp                          1.210108       33912
 vhamil                                  0.914655        1413
 phase                                   0.773401         209
 orth1                                   0.649188        4255
 spher                                   0.605820          20
 redis_pw                                0.541788        4135
 fftwav                                  0.514163        1589
 fornl                                   0.479875           1
 redis_proj                              0.204329        5196
 pdssyex_zheevx                          0.187391         120
 hamiltmu                                0.120864        1413
 w1_copy                                 0.109424        4239
 overl1                                  0.091147        1413
 eccp                                    0.089360         360
 fftext_mpi                              0.089127        1413
 lincom                                  0.063530         128
 set_charge                              0.063281          11
 kinhamil                                0.047545        1413
 vnlac0                                  0.045323        1413
 setup_precond                           0.044743         360
 overl                                   0.035146        2474
 dfftw_execute                           0.034387         585
 setdij_                                 0.027511          39
 apply_precond                           0.022659        1053
 pw_charge                               0.020809         176
 force_and_stress                        0.015654           1
 strenl                                  0.014712           1
 fft3d_mpi                               0.014635        1608
 soft_charge                             0.013574          11
 map_backward                            0.012498         202
 map_gather                              0.012251         218
 map_forward                             0.011862         188
 map_scatter                             0.011098         218
 forhar                                  0.007002           2
 depsum                                  0.005538          11
 forloc                                  0.004743           1
 fftbas_plan_mpi                         0.004444         195
 setg0                                   0.004367          12
 broyd                                   0.004066          11
 strelo                                  0.002762           1
 brmix                                   0.002463          11
 strehar                                 0.002288           1
 w1_projall                              0.002251        1053
 strkin                                  0.001559           1
 fftwav_mpi                              0.001324        1589
 orthch                                  0.001274           1
 chggra                                  0.001253           1
 brget                                   0.000570         368
 brgrid                                  0.000460           1
 truncate_high_frequency_w1              0.000345        1773
 brpre                                   0.000226          11
 brsav                                   0.000179         112
 fordep                                  0.000083           1
 proj                                    0.000069           8
 set_rsgf_all                            0.000011          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
  summed up times    34.7302060127258     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             34.730206           1
 eddav                                  20.354001          15
 hamiltmu                                9.554804        1413
 vnlac0                                  7.232011        1413
 proj1                                   5.979241        1293
 gemm                                    5.976580       33912
 w1_projall                              5.075129        1053
 set_dd_paw                              4.893389          13
 force_and_stress                        2.628054           1
 fft3d                                   2.183253        3002
 strenl                                  1.661221           1
 fftwav_mpi                              1.640975        1589
 fftwav                                  1.639651        1589
 work_mul_crexp                          1.210108       33912
 kinhamil                                1.196127        1413
 fft3d_mpi                               1.158941        1608
 fftext_mpi                              1.148582        1413
 vhamil                                  0.914655        1413
 phase                                   0.773401         209
 orth1                                   0.649188        4255
 spher                                   0.605820          20
 redis_pw                                0.541788        4135
 fornl                                   0.509616           1
 set_charge                              0.263460          11
 redis_proj                              0.204329        5196
 soft_charge                             0.188431          11
 pdssyex_zheevx                          0.187391         120
 w1_copy                                 0.109424        4239
 proj                                    0.095401           8
 overl1                                  0.091147        1413
 eccp                                    0.089360         360
 fftbas_plan_mpi                         0.086540         195
 lincom                                  0.063530         128
 setup_precond                           0.044743         360
 overl                                   0.035146        2474
 dfftw_execute                           0.034387         585
 setdij_                                 0.027511          39
 map_backward                            0.024588         202
 map_forward                             0.023121         188
 apply_precond                           0.022659        1053
 orthch                                  0.022559           1
 pw_charge                               0.020809         176
 map_gather                              0.012251         218
 brmix                                   0.011872          11
 map_scatter                             0.011098         218
 forhar                                  0.007002           2
 depsum                                  0.005538          11
 broyd                                   0.004815          11
 forloc                                  0.004743           1
 setg0                                   0.004367          12
 fordep                                  0.003966           1
 strelo                                  0.002762           1
 chggra                                  0.002536           1
 strehar                                 0.002288           1
 strkin                                  0.001559           1
 brget                                   0.000570         368
 brgrid                                  0.000460           1
 truncate_high_frequency_w1              0.000345        1773
 brpre                                   0.000226          11
 brsav                                   0.000179         112
 set_rsgf_all                            0.000011          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
 
Profiling took   0.024589  0.015829  0.003832  0.003798 seconds
Profiling took   0.025123 seconds
