 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:02:23
 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=    0.0905 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.6532 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0162 (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 =  45360
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1561
   dimension x,y,z NGX =    30 NGY =   28 NGZ =   54
   dimension x,y,z NGXF=    60 NGYF=   56 NGZF=  108
   support grid    NGXF=    60 NGYF=   56 NGZF=  108
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.24, 10.03, 10.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.47, 20.06, 20.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   28 NGZ =   53
 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  =  600.0 eV  44.10 Ry    6.64 a.u.   9.73  9.27 17.71*2*pi/ulx,y,z
   ENINI  =  600.0     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  :      600.00
  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:    6715
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    6686
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    6694
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    6681
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    6704
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    6700
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    6702
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    6690

 maximum and minimum number of plane-waves per node :      6715     6681

 maximum number of plane-waves:      6715
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   17
   IXMIN=  -10   IYMIN=   -9   IZMIN=  -18

 WARNING: aliasing errors must be expected set NGX to  40 to avoid them
 WARNING: aliasing errors must be expected set NGY to  38 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  72 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    68642. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30965. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   wavefun   :       2727. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 35
  (NGX  = 60   NGY  = 56   NGZ  =108)
  gives a total of  12635 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          142 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0160: real time    0.0267
    SETDIJ:  cpu time    0.3759: real time    0.3760
     EDDAV:  cpu time    0.6239: real time    0.6241
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0271

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.3401030E+03  (-0.2788574E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00030292
  eigenvalues    EBANDS =      -182.24542385
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       340.10304971 eV

  energy without entropy =      340.10335263  energy(sigma->0) =      340.10320117


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




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


     EDDAV:  cpu time    0.9249: real time    0.9256
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9249: real time    0.9257

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4142287E+03  (-0.3937942E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -596.47440248
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -74.12562600 eV

  energy without entropy =      -74.12562600  energy(sigma->0) =      -74.12562600


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




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


     EDDAV:  cpu time    0.7829: real time    0.7855
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.7839: real time    0.7862

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5448105E+02  (-0.5385653E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -650.95544887
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.60667239 eV

  energy without entropy =     -128.60667239  energy(sigma->0) =     -128.60667239


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




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


     EDDAV:  cpu time    0.9339: real time    3.3192
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9349: real time    3.3193

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2126152E+01  (-0.2123928E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.08160043
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.73282395 eV

  energy without entropy =     -130.73282395  energy(sigma->0) =     -130.73282395


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




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


     EDDAV:  cpu time    0.7719: real time    0.7728
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0168
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7889: real time    0.7904

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1371222E-01  (-0.1370288E-01)
 number of electron      56.0000041 magnetization 
 augmentation part        0.5285609 magnetization 

 Broyden mixing:
  rms(total) = 0.19447E+01    rms(broyden)= 0.19408E+01
  rms(prec ) = 0.26495E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.09531265
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.74653617 eV

  energy without entropy =     -130.74653617  energy(sigma->0) =     -130.74653617


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




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


    POTLOK:  cpu time    0.0150: real time    0.0157
    SETDIJ:  cpu time    0.3769: real time    0.3769
     EDDAV:  cpu time    0.8719: real time    0.8731
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0148
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.2788: real time    1.2815

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.9185085E+01  (-0.1428887E+01)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4132357 magnetization 

 Broyden mixing:
  rms(total) = 0.90913E+00    rms(broyden)= 0.90885E+00
  rms(prec ) = 0.11657E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4133
  1.4133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1161.37374726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.26940089
  PAW double counting   =      2195.37112847    -2179.08692831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.15861267
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.56145086 eV

  energy without entropy =     -121.56145086  energy(sigma->0) =     -121.56145086


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




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


    POTLOK:  cpu time    0.0150: real time    0.0151
    SETDIJ:  cpu time    0.3759: real time    0.3769
     EDDAV:  cpu time    0.8019: real time    0.8008
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0148
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.2088: real time    1.2084

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1333054E+01  (-0.2377409E+00)
 number of electron      56.0000028 magnetization 
 augmentation part        0.4018629 magnetization 

 Broyden mixing:
  rms(total) = 0.39962E+00    rms(broyden)= 0.39947E+00
  rms(prec ) = 0.48843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7488
  1.2534  2.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1204.06998014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.87740182
  PAW double counting   =      2328.85425868    -2312.48134111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.82604459
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.22839732 eV

  energy without entropy =     -120.22839732  energy(sigma->0) =     -120.22839732


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




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


    POTLOK:  cpu time    0.0130: real time    0.0150
    SETDIJ:  cpu time    0.3769: real time    0.3769
     EDDAV:  cpu time    0.8079: real time    0.8092
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0147
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.2128: real time    1.2167

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1436696E+00  (-0.4144690E-01)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4131223 magnetization 

 Broyden mixing:
  rms(total) = 0.64743E-01    rms(broyden)= 0.64701E-01
  rms(prec ) = 0.86349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6223
  2.3102  1.2783  1.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.15443373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.66147425
  PAW double counting   =      2358.67766399    -2342.07787320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.60886705
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.08472772 eV

  energy without entropy =     -120.08472772  energy(sigma->0) =     -120.08472772


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




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


    POTLOK:  cpu time    0.0140: real time    0.0143
    SETDIJ:  cpu time    0.3769: real time    0.3767
     EDDAV:  cpu time    0.8009: real time    0.8004
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0147
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.2078: real time    1.2070

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5417042E-02  (-0.3518962E-02)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4125843 magnetization 

 Broyden mixing:
  rms(total) = 0.25131E-01    rms(broyden)= 0.25120E-01
  rms(prec ) = 0.31110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  2.5173  1.1939  1.1939  1.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.03525868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.98465752
  PAW double counting   =      2370.50440637    -2353.90338792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.05787008
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09014476 eV

  energy without entropy =     -120.09014476  energy(sigma->0) =     -120.09014476


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




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


    POTLOK:  cpu time    0.0140: real time    0.0150
    SETDIJ:  cpu time    0.3769: real time    0.3768
     EDDAV:  cpu time    0.7819: real time    0.7810
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0147
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.1878: real time    1.1884

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4108618E-02  (-0.8791200E-03)
 number of electron      56.0000029 magnetization 
 augmentation part        0.4121502 magnetization 

 Broyden mixing:
  rms(total) = 0.12869E-01    rms(broyden)= 0.12856E-01
  rms(prec ) = 0.16638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6312
  2.5088  1.9411  1.4173  1.4173  0.8716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.04731175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08762448
  PAW double counting   =      2376.35634508    -2359.75294774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.15527146
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09425338 eV

  energy without entropy =     -120.09425338  energy(sigma->0) =     -120.09425338


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




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


    POTLOK:  cpu time    0.0140: real time    0.0157
    SETDIJ:  cpu time    0.3759: real time    0.3768
     EDDAV:  cpu time    0.9349: real time    0.9347
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0150
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.3408: real time    1.3431

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1079615E-03  (-0.1424273E-03)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4134305 magnetization 

 Broyden mixing:
  rms(total) = 0.52862E-02    rms(broyden)= 0.52768E-02
  rms(prec ) = 0.70687E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5893
  2.6655  2.3485  1.4340  1.1023  1.1023  0.8834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.70642696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.06789323
  PAW double counting   =      2377.11161072    -2360.50600416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.47874218
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09436134 eV

  energy without entropy =     -120.09436134  energy(sigma->0) =     -120.09436134


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




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


    POTLOK:  cpu time    0.0130: real time    0.0150
    SETDIJ:  cpu time    0.3779: real time    0.3765
     EDDAV:  cpu time    0.7819: real time    0.7824
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0147
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.1888: real time    1.1897

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5568809E-04  (-0.4656192E-04)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4129781 magnetization 

 Broyden mixing:
  rms(total) = 0.13119E-02    rms(broyden)= 0.13083E-02
  rms(prec ) = 0.18219E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5766
  2.7565  2.4239  1.3763  1.3763  0.9122  1.0954  1.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.03877402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08378934
  PAW double counting   =      2378.98640352    -2362.38578673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.15735716
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09441703 eV

  energy without entropy =     -120.09441703  energy(sigma->0) =     -120.09441703


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




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


    POTLOK:  cpu time    0.0140: real time    0.0159
    SETDIJ:  cpu time    0.3759: real time    0.3766
     EDDAV:  cpu time    0.7939: real time    0.7923
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0140: real time    0.0147
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.1988: real time    1.2007

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1521846E-04  (-0.6455698E-05)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4128550 magnetization 

 Broyden mixing:
  rms(total) = 0.66490E-03    rms(broyden)= 0.66247E-03
  rms(prec ) = 0.84288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5597
  2.7925  2.3269  1.7310  1.5367  1.1981  0.9524  0.9699  0.9699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.00555759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08230785
  PAW double counting   =      2379.00253728    -2362.40175545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.18927235
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09443224 eV

  energy without entropy =     -120.09443224  energy(sigma->0) =     -120.09443224


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




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


    POTLOK:  cpu time    0.0130: real time    0.0152
    SETDIJ:  cpu time    0.3769: real time    0.3766
     EDDAV:  cpu time    0.8329: real time    0.8320
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0147
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2397

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2178954E-05  (-0.4722009E-06)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4128779 magnetization 

 Broyden mixing:
  rms(total) = 0.46037E-03    rms(broyden)= 0.46020E-03
  rms(prec ) = 0.59036E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6005
  2.9348  2.5535  2.0523  1.3228  1.3228  0.9289  1.0654  1.1120  1.1120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.02048746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08398551
  PAW double counting   =      2379.07815320    -2362.47719165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.17620203
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09443442 eV

  energy without entropy =     -120.09443442  energy(sigma->0) =     -120.09443442


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




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


    POTLOK:  cpu time    0.0130: real time    0.0150
    SETDIJ:  cpu time    0.3769: real time    0.3769
     EDDAV:  cpu time    0.7079: real time    0.7091
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0978: real time    1.1011

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3247674E-06  (-0.1764472E-06)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4128779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.01449683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08330471
  PAW double counting   =      2379.12886233    -2362.52792809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.18148488
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09443475 eV

  energy without entropy =     -120.09443475  energy(sigma->0) =     -120.09443475


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




 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)
       1-109.8554       2-109.8554       3-109.8554       4-109.8554       5-108.9184
       6-108.9184       7-108.9184       8-108.9184       9 -38.2484      10 -38.2484
      11 -38.2484      12 -38.2484      13 -36.5808      14 -36.5808      15 -36.5808
      16 -36.5808      17 -36.9559      18 -36.9559      19 -36.9559      20 -36.9559
      21 -36.8130      22 -36.8130      23 -36.8130      24 -36.8130
 
 
 
 E-fermi :  -1.8103     XC(G=0):  -7.5828     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.8017      2.00000
      2     -21.7565      2.00000
      3     -21.1904      2.00000
      4     -21.1555      2.00000
      5     -12.9288      2.00000
      6     -12.7839      2.00000
      7     -12.6382      2.00000
      8     -12.4156      2.00000
      9      -8.8976      2.00000
     10      -8.6979      2.00000
     11      -8.3295      2.00000
     12      -8.2806      2.00000
     13      -6.9940      2.00000
     14      -6.9929      2.00000
     15      -6.6201      2.00000
     16      -6.6030      2.00000
     17      -6.5130      2.00000
     18      -6.4966      2.00000
     19      -6.0242      2.00000
     20      -5.8507      2.00000
     21      -4.3941      2.00000
     22      -4.3710      2.00000
     23      -3.3565      2.00000
     24      -2.9918      2.00000
     25      -2.9607      2.00000
     26      -2.3625      2.00000
     27      -2.1686      2.00000
     28      -2.1261      2.00000
     29       3.7812      0.00000
     30       3.9827      0.00000
     31       5.1430      0.00000
     32       5.2353      0.00000
     33       6.1702      0.00000
     34       7.3507      0.00000
     35       7.6529      0.00000
     36       7.7383      0.00000
     37       7.7517      0.00000
     38       7.9376      0.00000
     39       8.1818      0.00000
     40       8.7519      0.00000
     41       8.9050      0.00000
     42       9.0581      0.00000
     43       9.2863      0.00000
     44       9.3078      0.00000
     45       9.5445      0.00000
     46      10.2710      0.00000
     47      10.5101      0.00000
     48      10.7499      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7776      2.00000
      2     -21.7553      2.00000
      3     -21.1809      2.00000
      4     -21.1632      2.00000
      5     -12.8990      2.00000
      6     -12.8308      2.00000
      7     -12.7478      2.00000
      8     -12.6479      2.00000
      9      -8.8137      2.00000
     10      -8.7210      2.00000
     11      -8.1394      2.00000
     12      -7.9955      2.00000
     13      -7.1008      2.00000
     14      -6.9952      2.00000
     15      -6.7906      2.00000
     16      -6.4748      2.00000
     17      -6.4089      2.00000
     18      -6.2907      2.00000
     19      -6.1477      2.00000
     20      -6.0777      2.00000
     21      -4.3867      2.00000
     22      -4.3730      2.00000
     23      -3.1300      2.00000
     24      -2.9614      2.00000
     25      -2.6510      2.00000
     26      -2.2613      2.00000
     27      -2.2000      2.00000
     28      -2.0687      2.00000
     29       3.5145      0.00000
     30       3.9980      0.00000
     31       4.8179      0.00000
     32       5.4720      0.00000
     33       5.9232      0.00000
     34       6.0743      0.00000
     35       6.5700      0.00000
     36       7.5592      0.00000
     37       7.8367      0.00000
     38       7.9793      0.00000
     39       8.4151      0.00000
     40       8.7995      0.00000
     41       8.9053      0.00000
     42       9.2336      0.00000
     43       9.4984      0.00000
     44       9.6935      0.00000
     45       9.8070      0.00000
     46       9.9383      0.00000
     47      10.3581      0.00000
     48      10.4942      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.6460      2.00000
      2     -21.6170      2.00000
      3     -21.3338      2.00000
      4     -21.3229      2.00000
      5     -12.7864      2.00000
      6     -12.7510      2.00000
      7     -12.6906      2.00000
      8     -12.5279      2.00000
      9      -8.8521      2.00000
     10      -8.5467      2.00000
     11      -8.5429      2.00000
     12      -8.3936      2.00000
     13      -7.0000      2.00000
     14      -6.9675      2.00000
     15      -6.6312      2.00000
     16      -6.5589      2.00000
     17      -6.5566      2.00000
     18      -6.4423      2.00000
     19      -5.9656      2.00000
     20      -5.8618      2.00000
     21      -4.4638      2.00000
     22      -4.1021      2.00000
     23      -3.8928      2.00000
     24      -3.3621      2.00000
     25      -2.5979      2.00000
     26      -2.5476      2.00000
     27      -2.2332      2.00000
     28      -2.0228      2.00000
     29       4.5220      0.00000
     30       5.0418      0.00000
     31       5.4952      0.00000
     32       6.0674      0.00000
     33       6.6049      0.00000
     34       6.8077      0.00000
     35       6.9294      0.00000
     36       7.4230      0.00000
     37       7.7751      0.00000
     38       7.9719      0.00000
     39       8.5401      0.00000
     40       8.7871      0.00000
     41       8.7925      0.00000
     42       8.8343      0.00000
     43       8.9446      0.00000
     44       9.5541      0.00000
     45       9.7640      0.00000
     46      10.3132      0.00000
     47      10.6531      0.00000
     48      10.6655      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.6284      2.00000
      2     -21.6137      2.00000
      3     -21.3263      2.00000
      4     -21.3210      2.00000
      5     -12.8269      2.00000
      6     -12.8129      2.00000
      7     -12.7882      2.00000
      8     -12.6869      2.00000
      9      -8.6899      2.00000
     10      -8.5849      2.00000
     11      -8.2911      2.00000
     12      -8.2077      2.00000
     13      -7.0512      2.00000
     14      -6.9934      2.00000
     15      -6.8533      2.00000
     16      -6.6003      2.00000
     17      -6.4149      2.00000
     18      -6.3329      2.00000
     19      -6.0784      2.00000
     20      -6.0601      2.00000
     21      -4.2865      2.00000
     22      -4.1266      2.00000
     23      -3.5969      2.00000
     24      -3.4282      2.00000
     25      -2.4463      2.00000
     26      -2.3096      2.00000
     27      -2.1714      2.00000
     28      -2.0023      2.00000
     29       4.4544      0.00000
     30       4.8409      0.00000
     31       5.5169      0.00000
     32       5.7223      0.00000
     33       5.9404      0.00000
     34       6.2914      0.00000
     35       6.6052      0.00000
     36       6.9540      0.00000
     37       7.7982      0.00000
     38       7.9652      0.00000
     39       8.0946      0.00000
     40       8.6740      0.00000
     41       8.8963      0.00000
     42       9.2081      0.00000
     43       9.4019      0.00000
     44       9.5357      0.00000
     45       9.8686      0.00000
     46      10.1252      0.00000
     47      10.4385      0.00000
     48      10.6357      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.7796      2.00000
      2     -21.7796      2.00000
      3     -21.1725      2.00000
      4     -21.1725      2.00000
      5     -12.8809      2.00000
      6     -12.8809      2.00000
      7     -12.5019      2.00000
      8     -12.5019      2.00000
      9      -8.8064      2.00000
     10      -8.8064      2.00000
     11      -8.2900      2.00000
     12      -8.2900      2.00000
     13      -7.0033      2.00000
     14      -7.0033      2.00000
     15      -6.5953      2.00000
     16      -6.5953      2.00000
     17      -6.5005      2.00000
     18      -6.5005      2.00000
     19      -5.9626      2.00000
     20      -5.9626      2.00000
     21      -4.3844      2.00000
     22      -4.3844      2.00000
     23      -3.2162      2.00000
     24      -3.2162      2.00000
     25      -2.6143      2.00000
     26      -2.6143      2.00000
     27      -2.1418      2.00000
     28      -2.1418      2.00000
     29       3.9194      0.00000
     30       3.9194      0.00000
     31       5.2224      0.00000
     32       5.2224      0.00000
     33       6.6361      0.00000
     34       6.6361      0.00000
     35       7.4581      0.00000
     36       7.4581      0.00000
     37       8.0634      0.00000
     38       8.0634      0.00000
     39       8.5226      0.00000
     40       8.5226      0.00000
     41       8.9130      0.00000
     42       8.9130      0.00000
     43       9.1122      0.00000
     44       9.1122      0.00000
     45       9.7161      0.00000
     46       9.7161      0.00000
     47      10.7505      0.00000
     48      10.7510      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.7666      2.00000
      2     -21.7666      2.00000
      3     -21.1721      2.00000
      4     -21.1721      2.00000
      5     -12.8752      2.00000
      6     -12.8752      2.00000
      7     -12.6882      2.00000
      8     -12.6882      2.00000
      9      -8.7742      2.00000
     10      -8.7742      2.00000
     11      -8.0633      2.00000
     12      -8.0633      2.00000
     13      -7.0682      2.00000
     14      -7.0682      2.00000
     15      -6.6289      2.00000
     16      -6.6289      2.00000
     17      -6.3481      2.00000
     18      -6.3481      2.00000
     19      -6.1072      2.00000
     20      -6.1072      2.00000
     21      -4.3796      2.00000
     22      -4.3796      2.00000
     23      -3.0502      2.00000
     24      -3.0502      2.00000
     25      -2.4627      2.00000
     26      -2.4627      2.00000
     27      -2.1265      2.00000
     28      -2.1265      2.00000
     29       3.9335      0.00000
     30       3.9335      0.00000
     31       4.7772      0.00000
     32       4.7772      0.00000
     33       6.1269      0.00000
     34       6.1269      0.00000
     35       7.1924      0.00000
     36       7.1924      0.00000
     37       7.8012      0.00000
     38       7.8012      0.00000
     39       8.5605      0.00000
     40       8.5605      0.00000
     41       9.1920      0.00000
     42       9.1920      0.00000
     43       9.3055      0.00000
     44       9.3055      0.00000
     45       9.7102      0.00000
     46       9.7102      0.00000
     47      10.5261      0.00000
     48      10.5262      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.6319      2.00000
      2     -21.6319      2.00000
      3     -21.3282      2.00000
      4     -21.3282      2.00000
      5     -12.7845      2.00000
      6     -12.7845      2.00000
      7     -12.5949      2.00000
      8     -12.5949      2.00000
      9      -8.7358      2.00000
     10      -8.7358      2.00000
     11      -8.4340      2.00000
     12      -8.4340      2.00000
     13      -6.9729      2.00000
     14      -6.9729      2.00000
     15      -6.6097      2.00000
     16      -6.6097      2.00000
     17      -6.4915      2.00000
     18      -6.4915      2.00000
     19      -5.9174      2.00000
     20      -5.9174      2.00000
     21      -4.3438      2.00000
     22      -4.3438      2.00000
     23      -3.5852      2.00000
     24      -3.5852      2.00000
     25      -2.5747      2.00000
     26      -2.5747      2.00000
     27      -2.1091      2.00000
     28      -2.1091      2.00000
     29       4.7840      0.00000
     30       4.7840      0.00000
     31       5.9463      0.00000
     32       5.9463      0.00000
     33       6.4721      0.00000
     34       6.4721      0.00000
     35       7.1536      0.00000
     36       7.1536      0.00000
     37       7.7898      0.00000
     38       7.7898      0.00000
     39       8.5422      0.00000
     40       8.5422      0.00000
     41       8.7970      0.00000
     42       8.7970      0.00000
     43       9.5594      0.00000
     44       9.5594      0.00000
     45      10.0353      0.00000
     46      10.0353      0.00000
     47      10.5960      0.00000
     48      10.5966      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.6212      2.00000
      2     -21.6212      2.00000
      3     -21.3237      2.00000
      4     -21.3237      2.00000
      5     -12.8254      2.00000
      6     -12.8254      2.00000
      7     -12.7330      2.00000
      8     -12.7330      2.00000
      9      -8.6206      2.00000
     10      -8.6206      2.00000
     11      -8.2737      2.00000
     12      -8.2737      2.00000
     13      -6.9892      2.00000
     14      -6.9892      2.00000
     15      -6.7845      2.00000
     16      -6.7845      2.00000
     17      -6.3331      2.00000
     18      -6.3331      2.00000
     19      -6.0900      2.00000
     20      -6.0900      2.00000
     21      -4.2098      2.00000
     22      -4.2098      2.00000
     23      -3.5098      2.00000
     24      -3.5098      2.00000
     25      -2.3572      2.00000
     26      -2.3572      2.00000
     27      -2.1034      2.00000
     28      -2.1034      2.00000
     29       4.7166      0.00000
     30       4.7166      0.00000
     31       5.6048      0.00000
     32       5.6048      0.00000
     33       6.1438      0.00000
     34       6.1438      0.00000
     35       6.6811      0.00000
     36       6.6811      0.00000
     37       7.6087      0.00000
     38       7.6087      0.00000
     39       8.3866      0.00000
     40       8.3866      0.00000
     41       9.1092      0.00000
     42       9.1092      0.00000
     43       9.6360      0.00000
     44       9.6360      0.00000
     45      10.1156      0.00000
     46      10.1156      0.00000
     47      10.3074      0.00000
     48      10.3074      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
 10.540  -0.032   0.042  -0.001   0.005   0.011  -0.000   0.001
 -0.032  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.042   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.616   0.000   0.001  -0.106  -0.001
  0.005   0.001   0.001   0.000  -3.618  -0.003  -0.001  -0.104
  0.011   0.001   0.001   0.001  -0.003  -3.623  -0.000   0.001
 -0.000   0.000   0.000  -0.106  -0.001  -0.000  26.582   0.000
  0.001  -0.001  -0.000  -0.001  -0.104   0.001   0.000  26.581
  0.001  -0.003  -0.001  -0.000   0.001  -0.102   0.001  -0.004
 -0.000  -0.000  -0.000   0.105   0.000   0.000 -17.920  -0.000
  0.000   0.001   0.000   0.000   0.104  -0.001  -0.000 -17.919
  0.000   0.002   0.000   0.000  -0.001   0.101  -0.001   0.003
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.012  -0.002
 -0.000  -0.000  -0.000  -0.002   0.000  -0.000  -0.003   0.001
  0.001  -0.000   0.000   0.000  -0.001   0.000   0.002   0.008
 -0.003   0.000   0.000  -0.000  -0.001   0.002  -0.002   0.010
 -0.003   0.000   0.000   0.000   0.002  -0.000   0.002   0.009
 -0.000   0.000  -0.000  -0.001   0.001   0.000   0.000   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.001  -0.004   0.001   0.001
  0.001  -0.000   0.000  -0.000  -0.003  -0.003  -0.000  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.441   0.008   0.310   0.020  -0.050  -0.120   0.000  -0.001  -0.003  -0.000   0.001   0.001   0.001  -0.002   0.003  -0.006
  0.008   0.002   0.002  -0.004   0.009   0.022  -0.000   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.310   0.002   0.068   0.009  -0.013  -0.042   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.002
  0.020  -0.004   0.009   1.216   0.008   0.021   0.047  -0.001   0.000  -0.001  -0.001  -0.001  -0.005  -0.038   0.006  -0.007
 -0.050   0.009  -0.013   0.008   1.155  -0.136  -0.001   0.048  -0.002  -0.001   0.002   0.002  -0.006   0.005   0.001  -0.013
 -0.120   0.022  -0.042   0.021  -0.136   0.948   0.000  -0.002   0.046  -0.001   0.002   0.006  -0.002  -0.006  -0.010   0.034
  0.000  -0.000   0.000   0.047  -0.001   0.000   0.002  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000
 -0.001   0.001  -0.000  -0.001   0.048  -0.002  -0.000   0.002   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.002  -0.001   0.000  -0.002   0.046  -0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.002
 -0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001   0.002   0.002  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000   0.000  -0.001   0.002   0.006  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.005  -0.006  -0.002  -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  -0.006  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.003  -0.000   0.001   0.006   0.001  -0.010   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.006   0.001  -0.002  -0.007  -0.013   0.034  -0.000  -0.000   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002
 -0.003   0.001  -0.001   0.002   0.036   0.009   0.000   0.001   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.005   0.006   0.004   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.032  -0.004   0.006   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.005   0.001   0.010  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.001  -0.001   0.000   0.006   0.007  -0.036   0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002
 -0.003  -0.001  -0.000  -0.001  -0.034  -0.016   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    CHARGE:  cpu time    0.0150: real time    0.0148
    FORLOC:  cpu time    0.0030: real time    0.0030
    FORNL :  cpu time    0.3330: real time    0.3330
    STRESS:  cpu time    1.0168: real time    1.0161
    FORCOR:  cpu time    0.0140: real time    0.0142
    FORHAR:  cpu time    0.0050: real time    0.0047
    MIXING:  cpu time    0.0010: real time    0.0010
    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   463.85107   426.45859   332.70039     0.00000    -0.00000    -0.00000
  E(xc)    -238.89216  -239.01173  -239.72151    -0.00000     0.00000    -0.00000
  Local   -1000.34415  -819.91603  -587.61255    -0.00001     0.00003     0.00002
  n-local  -233.27363  -247.96857  -250.46073    -0.10176    -0.00000    -0.00000
  augment     5.67785     6.37381     6.89148    -0.00000     0.00000    -0.00000
  Kinetic  1167.18578  1188.74814  1216.25860     0.15264     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.72641   -23.26331   -21.29286     0.00000     0.00000     0.00000
  in kB    -125.64903  -185.86647  -170.12322     0.00000     0.00000     0.00000
  external pressure =     -160.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.932E+02 -.111E+02 0.422E+02   -.103E+03 0.121E+02 -.470E+02   0.966E+01 -.182E+01 0.396E+01   0.542E-04 -.101E-03 -.531E-04
   -.932E+02 0.111E+02 0.422E+02   0.103E+03 -.121E+02 -.470E+02   -.966E+01 0.182E+01 0.396E+01   -.542E-04 0.101E-03 -.529E-04
   -.932E+02 -.111E+02 -.422E+02   0.103E+03 0.121E+02 0.470E+02   -.966E+01 -.182E+01 -.396E+01   -.542E-04 -.101E-03 0.529E-04
   0.932E+02 0.111E+02 -.422E+02   -.103E+03 -.121E+02 0.470E+02   0.966E+01 0.182E+01 -.396E+01   0.542E-04 0.101E-03 0.531E-04
   -.842E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.286E+02 0.324E+02 0.579E+01   0.123E-03 -.169E-03 -.269E-03
   0.842E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.286E+02 -.324E+02 0.579E+01   -.123E-03 0.169E-03 -.268E-03
   0.842E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.286E+02 0.324E+02 -.579E+01   -.123E-03 -.169E-03 0.268E-03
   -.842E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.286E+02 -.324E+02 -.579E+01   0.123E-03 0.169E-03 0.269E-03
   -.192E+02 -.442E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.192E+01 -.587E+01 -.383E+01   -.531E-06 -.392E-04 -.274E-04
   0.192E+02 0.442E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.192E+01 0.587E+01 -.383E+01   0.536E-06 0.392E-04 -.273E-04
   0.192E+02 -.442E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.192E+01 -.587E+01 0.383E+01   0.539E-06 -.392E-04 0.273E-04
   -.192E+02 0.442E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.192E+01 0.587E+01 0.383E+01   -.534E-06 0.392E-04 0.274E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.929E+00 0.483E+01 0.320E+01   0.849E-05 0.139E-03 0.834E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.929E+00 -.483E+01 0.320E+01   -.849E-05 -.139E-03 0.834E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.929E+00 0.483E+01 -.320E+01   -.849E-05 0.139E-03 -.834E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.929E+00 -.483E+01 -.320E+01   0.849E-05 -.139E-03 -.833E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.455E+01 -.320E+00 -.435E+01   0.839E-04 -.176E-04 -.125E-03
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.455E+01 0.320E+00 -.435E+01   -.839E-04 0.176E-04 -.124E-03
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.455E+01 -.320E+00 0.435E+01   -.839E-04 -.176E-04 0.124E-03
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.455E+01 0.320E+00 0.435E+01   0.839E-04 0.176E-04 0.125E-03
   0.506E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.288E-01 -.463E+01 0.406E+01   -.186E-04 -.125E-03 0.845E-04
   -.506E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.288E-01 0.463E+01 0.406E+01   0.186E-04 0.125E-03 0.845E-04
   -.506E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.288E-01 -.463E+01 -.406E+01   0.186E-04 -.125E-03 -.845E-04
   0.506E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.288E-01 0.463E+01 -.406E+01   -.186E-04 0.125E-03 -.845E-04
 -----------------------------------------------------------------------------------------------
   -.486E-03 -.422E-03 0.599E-03   0.284E-13 -.284E-13 0.355E-13   -.888E-15 0.888E-15 0.178E-14   0.763E-07 0.124E-07 -.743E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.159195     -0.910543     -0.781249
      1.53639      2.28621      5.36903        -0.159195      0.910543     -0.781249
      3.97279      0.03434      3.49807        -0.159195     -0.910543      0.781249
      3.33641      4.60676      7.93162         0.159195      0.910543      0.781249
      2.16840      2.20452      1.52603         1.740601      0.125848      1.036354
      0.26800      2.43658      5.95958        -1.740601     -0.125848      1.036354
      2.70440      4.52507      2.90752        -1.740601      0.125848     -1.036354
      4.60480      0.11603      7.34107         1.740601     -0.125848     -1.036354
      2.40716      3.03203      2.05362        -0.282586     -0.300127     -0.307693
      0.02924      1.60907      6.48717         0.282586      0.300127     -0.307693
      2.46564      0.71148      2.37993         0.282586     -0.300127      0.307693
      4.84356      3.92962      6.81348        -0.282586      0.300127      0.307693
      0.73287      1.45081      0.35202        -0.196509     -0.250963     -0.184460
      1.70353      3.19029      4.78557         0.196509      0.250963     -0.184460
      4.13993      3.77136      4.08153         0.196509     -0.250963      0.184460
      3.16927      0.86974      8.51508        -0.196509      0.250963      0.184460
      0.14082      2.42126      1.66879        -1.171545      0.325833      0.865629
      2.29558      2.21984      6.10234         1.171545     -0.325833      0.865629
      4.73198      0.10071      2.76476         1.171545      0.325833     -0.865629
      2.57722      4.54039      7.19831        -1.171545     -0.325833     -0.865629
      0.89513      3.16894      0.24385        -0.231514      0.981501     -0.531153
      1.54127      1.47216      4.67739         0.231514     -0.981501     -0.531153
      3.97767      0.84839      4.18970         0.231514      0.981501      0.531153
      3.33153      3.79271      8.62325        -0.231514     -0.981501      0.531153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000486     -0.000422      0.000599


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -120.09443475 eV

  energy  without entropy=     -120.09443475  energy(sigma->0) =     -120.09443475
 


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


    POTLOK:  cpu time    0.3899: real time    0.3904


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


 writing wavefunctions
     LOOP+:  cpu time   19.3561: real time   21.7751
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    68642. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30965. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   wavefun   :       2727. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       20.590
                            User time (sec):       19.741
                          System time (sec):        0.849
                         Elapsed time (sec):       23.162
  
                   Maximum memory used (kb):       73776.
                   Average memory used (kb):           0.
  
                          Minor page faults:        20869
                          Major page faults:            0
                 Voluntary context switches:         1569
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           23.165352                                1   1
    2      brgrid                                0.000985                              1   2
    3      fft3d_mpi                             0.054465                            159   2
    4        fftbas_plan_mpi                       0.049482                          159   3
    5          dfftw_execute                         0.021036                        477   4
    6          map_backward                          0.010535                        144   4
    7            map_gather                            0.002623                       72   5
    8            map_scatter                           0.002381                       72   5
    9          map_forward                           0.014494                        174   4
   10            map_gather                            0.002817                       99   5
   11            map_scatter                           0.003763                       99   5
   12      spher                                 0.026800                              1   2
   13      phase                                 0.020157                              9   2
   14      setdij_                               0.008806                             13   2
   15      proj                                  0.055631                              8   2
   16        proj1                                 0.055569                           24   3
   17      orthch                                0.017385                              1   2
   18        overl                                 0.000208                            8   3
   19        redis_proj                            0.003349                           24   3
   20        redis_pw                              0.008520                           16   3
   21        orth1                                 0.002165                           16   3
   22        lincom                                0.001891                            8   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.510799                             12   2
   25        set_rsgf_all                          0.000007                           12   3
   26      eddav                                12.150191                             15   2
   27        phase                                 0.282022                          120   3
   28        redis_proj                            0.130747                         4940   3
   29        redis_pw                              0.335433                         3945   3
   30        w1_copy                               0.058360                         4065   3
   31        fftwav_mpi                            0.895360                         1355   3
   32          fftwav                                0.894234                       1355   4
   33            fft3d                                 0.628689                     1355   5
   34        eccp                                  0.062309                          360   3
   35        truncate_high_frequency_w1            0.000327                         1715   3
   36        setup_precond                         0.029493                          360   3
   37        hamiltmu                              5.374385                         1355   3
   38          vhamil                                0.358459                       1355   4
   39          overl1                                0.061621                       1355   4
   40          vnlac0                                4.147041                       1355   4
   41            gemm                                  3.361408                    32520   5
   42            work_mul_crexp                        0.749923                    32520   5
   43          kinhamil                              0.749689                       1355   4
   44            fftext_mpi                            0.718971                     1355   5
   45              fft3d_mpi                             0.665471                   1355   6
   46                fft3d                                 0.664138                 1355   7
   47        overl                                 0.032434                         2350   3
   48        orth1                                 0.405972                         4065   3
   49        apply_precond                         0.011301                          995   3
   50        w1_projall                            2.762092                          995   3
   51          proj1                                 2.760271                        995   4
   52        pdssyex_zheevx                        0.187250                          120   3
   53        lincom                                0.041490                          120   3
   54      set_charge                            0.148593                             10   2
   55        soft_charge                           0.104600                           10   3
   56          fftwav_mpi                            0.081061                        160   4
   57            fftwav                                0.080982                      160   5
   58              fft3d                                 0.070248                    160   6
   59          pw_charge                             0.011339                        160   4
   60          fft3d_mpi                             0.005225                         10   4
   61            fftbas_plan_mpi                       0.003511                       10   5
   62              dfftw_execute                         0.001123                     30   6
   63              map_backward                          0.002149                     20   6
   64                map_gather                            0.000666                   20   7
   65                map_scatter                           0.000079                   20   7
   66        depsum                                0.004620                           10   3
   67        fft3d_mpi                             0.003581                           10   3
   68          fftbas_plan_mpi                       0.003424                         10   4
   69            dfftw_execute                         0.001301                       30   5
   70            map_backward                          0.001854                       20   5
   71              map_gather                            0.000411                     10   6
   72              map_scatter                           0.000339                     10   6
   73      brmix                                 0.006951                             10   2
   74        brpre                                 0.000160                           10   3
   75        setg0                                 0.002289                           11   3
   76        broyd                                 0.002981                           10   3
   77          brsav                                 0.000154                         96   4
   78          brget                                 0.000476                        309   4
   79      force_and_stress                      1.763320                              1   2
   80        set_charge                            0.014752                            1   3
   81          soft_charge                           0.010382                          1   4
   82            fftwav_mpi                            0.008029                       16   5
   83              fftwav                                0.008019                     16   6
   84                fft3d                                 0.007040                   16   7
   85            pw_charge                             0.001118                       16   5
   86            fft3d_mpi                             0.000563                        1   5
   87              fftbas_plan_mpi                       0.000385                      1   6
   88                dfftw_execute                         0.000116                    3   7
   89                map_backward                          0.000242                    2   7
   90                  map_gather                            0.000069                  2   8
   91                  map_scatter                           0.000008                  2   8
   92          depsum                                0.000446                          1   4
   93          fft3d_mpi                             0.000384                          1   4
   94            fftbas_plan_mpi                       0.000369                        1   5
   95              dfftw_execute                         0.000133                      3   6
   96              map_backward                          0.000209                      2   6
   97                map_gather                            0.000041                    1   7
   98                map_scatter                           0.000034                    1   7
   99        forloc                                0.003006                            1   3
  100        fornl                                 0.329805                            1   3
  101          phase                                 0.019027                          8   4
  102        fordep                                0.003128                            1   3
  103          setdij_                               0.003044                          6   4
  104        setdij_                               0.009983                           20   3
  105        set_dd_paw                            0.373907                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.001083                            1   3
  108        strelo                                0.001695                            1   3
  109        strenl                                1.003554                            1   3
  110          spher                                 0.354455                         19   4
  111          phase                                 0.171169                         72   4
  112          proj1                                 0.469601                        216   4
  113        fft3d_mpi                             0.003830                           11   3
  114          fftbas_plan_mpi                       0.003663                         11   4
  115            dfftw_execute                         0.001485                       33   5
  116            map_forward                           0.000879                       10   5
  117              map_gather                            0.000166                      5   6
  118              map_scatter                           0.000198                      5   6
  119            map_backward                          0.001054                       12   5
  120              map_gather                            0.000221                      6   6
  121              map_scatter                           0.000202                      6   6
  122        forhar                                0.004464                            2   3
  123        strehar                               0.001396                            1   3
  124        chggra                                0.001544                            1   3
  125          fft3d_mpi                             0.000872                          3   4
  126            fftbas_plan_mpi                       0.000828                        3   5
  127              dfftw_execute                         0.000392                      9   6
  128              map_forward                           0.000247                      4   6
  129                map_gather                            0.000065                    2   7
  130                map_scatter                           0.000077                    2   7
  131              map_backward                          0.000122                      2   6
  132                map_gather                            0.000035                    1   7
  133                map_scatter                           0.000033                    1   7
  134        brmix                                 0.000983                            1   3
  135          brpre                                 0.000016                          1   4
  136          setg0                                 0.000228                          1   4
  137          broyd                                 0.000605                          1   4
  138            brsav                                 0.000031                       16   5
  139            brget                                 0.000089                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.884698          13
 total_time                              4.401269           1
 gemm                                    3.361408       32520
 proj1                                   3.285441        1235
 eddav                                   1.541218          15
 fft3d                                   1.370115        2886
 work_mul_crexp                          0.749923       32520
 phase                                   0.492375         209
 orth1                                   0.408136        4081
 spher                                   0.381255          20
 vhamil                                  0.358459        1355
 redis_pw                                0.343953        3961
 fornl                                   0.310778           1
 fftwav                                  0.277258        1531
 pdssyex_zheevx                          0.187250         120
 redis_proj                              0.134095        4964
 eccp                                    0.062309         360
 overl1                                  0.061621        1355
 w1_copy                                 0.058360        4065
 hamiltmu                                0.057574        1355
 fftext_mpi                              0.053501        1355
 lincom                                  0.043380         128
 set_charge                              0.039332          11
 vnlac0                                  0.035710        1355
 overl                                   0.032642        2358
 kinhamil                                0.030718        1355
 setup_precond                           0.029493         360
 dfftw_execute                           0.025586         585
 setdij_                                 0.021833          39
 pw_charge                               0.012457         176
 apply_precond                           0.011301         995
 force_and_stress                        0.010190           1
 map_backward                            0.009025         202
 fft3d_mpi                               0.008591        1550
 map_forward                             0.008535         188
 strenl                                  0.008329           1
 soft_charge                             0.007647          11
 map_gather                              0.007114         218
 map_scatter                             0.007113         218
 depsum                                  0.005066          11
 forhar                                  0.004464           2
 fftbas_plan_mpi                         0.004290         195
 forloc                                  0.003006           1
 broyd                                   0.002835          11
 setg0                                   0.002517          12
 w1_projall                              0.001822         995
 strelo                                  0.001695           1
 brmix                                   0.001656          11
 strehar                                 0.001396           1
 orthch                                  0.001252           1
 fftwav_mpi                              0.001215        1531
 strkin                                  0.001083           1
 brgrid                                  0.000985           1
 chggra                                  0.000672           1
 brget                                   0.000565         368
 truncate_high_frequency_w1              0.000327        1715
 brsav                                   0.000185         112
 brpre                                   0.000176          11
 fordep                                  0.000084           1
 proj                                    0.000062           8
 set_rsgf_all                            0.000008          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    23.1653518676758     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             23.165352           1
 eddav                                  12.150191          15
 hamiltmu                                5.374385        1355
 set_dd_paw                              4.884706          13
 vnlac0                                  4.147041        1355
 gemm                                    3.361408       32520
 proj1                                   3.285441        1235
 w1_projall                              2.762092         995
 force_and_stress                        1.763320           1
 fft3d                                   1.370115        2886
 strenl                                  1.003554           1
 fftwav_mpi                              0.984450        1531
 fftwav                                  0.983235        1531
 work_mul_crexp                          0.749923       32520
 kinhamil                                0.749689        1355
 fft3d_mpi                               0.734391        1550
 fftext_mpi                              0.718971        1355
 phase                                   0.492375         209
 orth1                                   0.408136        4081
 spher                                   0.381255          20
 vhamil                                  0.358459        1355
 redis_pw                                0.343953        3961
 fornl                                   0.329805           1
 pdssyex_zheevx                          0.187250         120
 set_charge                              0.163345          11
 redis_proj                              0.134095        4964
 soft_charge                             0.114982          11
 eccp                                    0.062309         360
 fftbas_plan_mpi                         0.061662         195
 overl1                                  0.061621        1355
 w1_copy                                 0.058360        4065
 proj                                    0.055631           8
 lincom                                  0.043380         128
 overl                                   0.032642        2358
 setup_precond                           0.029493         360
 dfftw_execute                           0.025586         585
 setdij_                                 0.021833          39
 orthch                                  0.017385           1
 map_backward                            0.016165         202
 map_forward                             0.015620         188
 pw_charge                               0.012457         176
 apply_precond                           0.011301         995
 brmix                                   0.007934          11
 map_gather                              0.007114         218
 map_scatter                             0.007113         218
 depsum                                  0.005066          11
 forhar                                  0.004464           2
 broyd                                   0.003586          11
 fordep                                  0.003128           1
 forloc                                  0.003006           1
 setg0                                   0.002517          12
 strelo                                  0.001695           1
 chggra                                  0.001544           1
 strehar                                 0.001396           1
 strkin                                  0.001083           1
 brgrid                                  0.000985           1
 brget                                   0.000565         368
 truncate_high_frequency_w1              0.000327        1715
 brsav                                   0.000185         112
 brpre                                   0.000176          11
 set_rsgf_all                            0.000008          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.022674  0.014663  0.003857  0.003825 seconds
Profiling took   0.019644 seconds
