 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:02:55
 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=    0.0027 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (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 = 134400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4233
   dimension x,y,z NGX =    42 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    84 NGYF=   80 NGZF=  160
   support grid    NGXF=    84 NGYF=   80 NGZF=  160
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  14.33, 14.33, 15.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  28.66, 28.66, 30.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    41 NGY =   39 NGZ =   75
 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  = 1200.0 eV  88.20 Ry    9.39 a.u.  13.76 13.11 25.05*2*pi/ulx,y,z
   ENINI  = 1200.0     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  :     1200.00
  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:   18915
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   18926
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   18930
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   18943
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   18874
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   18938
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   18922
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   18926

 maximum and minimum number of plane-waves per node :     18943    18874

 maximum number of plane-waves:     18943
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   25
   IXMIN=  -14   IYMIN=  -13   IZMIN=  -25

 WARNING: aliasing errors must be expected set NGX to  56 to avoid them
 WARNING: aliasing errors must be expected set NGY to  54 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 102 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   138715. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      87293. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   wavefun   :       7421. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 51
  (NGX  = 84   NGY  = 80   NGZ  =160)
  gives a total of  37179 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          567 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0470: real time    0.0580
    SETDIJ:  cpu time    0.3759: real time    0.3757
     EDDAV:  cpu time    3.0165: real time    3.0171
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    3.4405: real time    3.4519

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.5418974E+03  (-0.4002925E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00125375
  eigenvalues    EBANDS =        16.38468244
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       541.89735835 eV

  energy without entropy =      541.89861210  energy(sigma->0) =      541.89798522


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




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


     EDDAV:  cpu time    4.9532: real time    7.5727
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.9532: real time    7.5729

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5837750E+03  (-0.5455061E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -567.39158362
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.87765396 eV

  energy without entropy =      -41.87765396  energy(sigma->0) =      -41.87765396


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




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


     EDDAV:  cpu time    3.8174: real time    3.8199
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.8174: real time    3.8200

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.8352727E+02  (-0.8199992E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -650.91885515
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -125.40492548 eV

  energy without entropy =     -125.40492548  energy(sigma->0) =     -125.40492548


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




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


     EDDAV:  cpu time    4.9323: real time    4.9364
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    4.9332: real time    4.9371

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.7854493E+01  (-0.7831992E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.77334819
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.25941853 eV

  energy without entropy =     -133.25941853  energy(sigma->0) =     -133.25941853


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




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


     EDDAV:  cpu time    3.9594: real time    3.9623
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0560: real time    0.0563
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    4.0174: real time    4.0202

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2044594E+00  (-0.2043829E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.7372574 magnetization 

 Broyden mixing:
  rms(total) = 0.19502E+01    rms(broyden)= 0.19501E+01
  rms(prec ) = 0.26878E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.97780756
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.46387789 eV

  energy without entropy =     -133.46387789  energy(sigma->0) =     -133.46387789


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




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


    POTLOK:  cpu time    0.0440: real time    0.0452
    SETDIJ:  cpu time    0.3769: real time    0.3778
     EDDAV:  cpu time    4.7723: real time    4.7753
       DOS:  cpu time    0.0000: real time    0.3534
    CHARGE:  cpu time    0.0520: real time    0.0521
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    5.2472: real time    5.6053

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.9730206E+01  (-0.1646908E+01)
 number of electron      55.9999996 magnetization 
 augmentation part        0.5804895 magnetization 

 Broyden mixing:
  rms(total) = 0.88092E+00    rms(broyden)= 0.88091E+00
  rms(prec ) = 0.11445E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3408
  1.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.08085075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41325195
  PAW double counting   =      2266.44931456    -2250.71386533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.38399331
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.73367155 eV

  energy without entropy =     -123.73367155  energy(sigma->0) =     -123.73367155


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




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


    POTLOK:  cpu time    0.0420: real time    0.0455
    SETDIJ:  cpu time    0.3789: real time    0.3777
     EDDAV:  cpu time    4.4233: real time    4.4270
       DOS:  cpu time    0.0000: real time    0.0007
    CHARGE:  cpu time    0.0510: real time    0.0519
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.8973: real time    4.9043

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1373877E+01  (-0.2267946E+00)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5621282 magnetization 

 Broyden mixing:
  rms(total) = 0.40832E+00    rms(broyden)= 0.40832E+00
  rms(prec ) = 0.50464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7360
  1.2260  2.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.81498348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.80248737
  PAW double counting   =      2406.55123665    -2391.02312930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.45787731
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.35979474 eV

  energy without entropy =     -122.35979474  energy(sigma->0) =     -122.35979474


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




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


    POTLOK:  cpu time    0.0430: real time    0.0455
    SETDIJ:  cpu time    0.3779: real time    0.3776
     EDDAV:  cpu time    4.6233: real time    4.6230
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0521
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    5.0982: real time    5.1003

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1789960E+00  (-0.4754853E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5708690 magnetization 

 Broyden mixing:
  rms(total) = 0.66894E-01    rms(broyden)= 0.66893E-01
  rms(prec ) = 0.90766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6070
  2.2471  1.2176  1.3562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.45366197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.68744297
  PAW double counting   =      2434.26206092    -2418.69328246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.56582952
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18079872 eV

  energy without entropy =     -122.18079872  energy(sigma->0) =     -122.18079872


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




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


    POTLOK:  cpu time    0.0430: real time    0.3221
    SETDIJ:  cpu time    0.3779: real time    0.3779
     EDDAV:  cpu time    4.3683: real time    4.3665
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0521
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    4.8443: real time    5.1203

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.6306915E-02  (-0.4939668E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5676246 magnetization 

 Broyden mixing:
  rms(total) = 0.25658E-01    rms(broyden)= 0.25656E-01
  rms(prec ) = 0.32634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6720
  2.5127  1.1929  1.1929  1.7895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.08037659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.97770734
  PAW double counting   =      2438.07696311    -2422.52626890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.21760192
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.18710563 eV

  energy without entropy =     -122.18710563  energy(sigma->0) =     -122.18710563


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




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


    POTLOK:  cpu time    0.0420: real time    0.0446
    SETDIJ:  cpu time    0.3779: real time    0.3776
     EDDAV:  cpu time    4.2873: real time    4.2856
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0010: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    4.7623: real time    4.7618

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4905761E-02  (-0.1230048E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5667024 magnetization 

 Broyden mixing:
  rms(total) = 0.14290E-01    rms(broyden)= 0.14290E-01
  rms(prec ) = 0.18208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5915
  2.4955  1.5987  1.5987  1.4044  0.8603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.35916854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10908755
  PAW double counting   =      2437.96917395    -2422.41020138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08337430
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19201140 eV

  energy without entropy =     -122.19201140  energy(sigma->0) =     -122.19201140


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




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


    POTLOK:  cpu time    0.0440: real time    0.0452
    SETDIJ:  cpu time    0.3769: real time    0.3778
     EDDAV:  cpu time    4.8263: real time    4.8265
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0537
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    5.3022: real time    5.3052

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3235855E-03  (-0.2149911E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5680129 magnetization 

 Broyden mixing:
  rms(total) = 0.63093E-02    rms(broyden)= 0.63087E-02
  rms(prec ) = 0.83127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5824
  2.6675  2.3310  1.4076  1.1105  1.1105  0.8670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.01973550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.08910606
  PAW double counting   =      2436.60278249    -2421.03602985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.41092951
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19233498 eV

  energy without entropy =     -122.19233498  energy(sigma->0) =     -122.19233498


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




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


    POTLOK:  cpu time    0.0430: real time    0.0458
    SETDIJ:  cpu time    0.3769: real time    0.3777
     EDDAV:  cpu time    3.8484: real time    3.8500
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0530: real time    0.0524
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    4.3233: real time    4.3282

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1463070E-03  (-0.6153388E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5675034 magnetization 

 Broyden mixing:
  rms(total) = 0.15548E-02    rms(broyden)= 0.15546E-02
  rms(prec ) = 0.20699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5696
  2.7358  2.4635  1.3425  1.3425  0.9325  1.0853  1.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.36366904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10526897
  PAW double counting   =      2436.47802018    -2420.91441031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08016243
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19248129 eV

  energy without entropy =     -122.19248129  energy(sigma->0) =     -122.19248129


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




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


    POTLOK:  cpu time    0.0420: real time    0.0445
    SETDIJ:  cpu time    0.3789: real time    0.3778
     EDDAV:  cpu time    4.6243: real time    4.6251
       DOS:  cpu time    0.0010: real time    0.0007
    CHARGE:  cpu time    0.0510: real time    0.0524
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    5.1002: real time    5.1026

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.3064055E-04  (-0.1407309E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5671350 magnetization 

 Broyden mixing:
  rms(total) = 0.10557E-02    rms(broyden)= 0.10555E-02
  rms(prec ) = 0.13319E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5709
  2.8449  2.2703  1.8440  1.5801  1.1139  0.9381  0.9878  0.9878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.35546553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10486809
  PAW double counting   =      2435.88596875    -2420.32212904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.08822554
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19251193 eV

  energy without entropy =     -122.19251193  energy(sigma->0) =     -122.19251193


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




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


    POTLOK:  cpu time    0.0440: real time    0.0453
    SETDIJ:  cpu time    0.3779: real time    0.3778
     EDDAV:  cpu time    4.3823: real time    4.3841
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0520: real time    0.0524
    MIXING:  cpu time    0.0030: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    4.8583: real time    4.8621

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2282321E-05  (-0.1414772E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5671780 magnetization 

 Broyden mixing:
  rms(total) = 0.39077E-03    rms(broyden)= 0.39075E-03
  rms(prec ) = 0.50138E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5982
  2.9468  2.5753  1.9360  1.4265  1.4265  0.9897  0.9309  1.0761  1.0761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.34283184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10588849
  PAW double counting   =      2435.55688609    -2419.99229958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.10262870
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19251421 eV

  energy without entropy =     -122.19251421  energy(sigma->0) =     -122.19251421


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




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


    POTLOK:  cpu time    0.0430: real time    0.0440
    SETDIJ:  cpu time    0.3769: real time    0.3779
     EDDAV:  cpu time    3.9514: real time    3.9525
       DOS:  cpu time    0.0010: real time    0.0007
    CHARGE:  cpu time    0.0520: real time    0.0523
    MIXING:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    4.4263: real time    4.4298

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1006914E-05  (-0.2808026E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5671832 magnetization 

 Broyden mixing:
  rms(total) = 0.19418E-03    rms(broyden)= 0.19418E-03
  rms(prec ) = 0.24725E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6105
  3.0568  2.5149  2.2310  1.6472  1.3534  1.3534  1.0461  1.0461  0.8947  0.9612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.35305851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10593050
  PAW double counting   =      2435.50586511    -2419.94120953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.09251413
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19251522 eV

  energy without entropy =     -122.19251522  energy(sigma->0) =     -122.19251522


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0455
    SETDIJ:  cpu time    0.3779: real time    0.3781
     EDDAV:  cpu time    3.7164: real time    3.7196
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    4.1394: real time    4.1437

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.7773406E-07  (-0.6119341E-07)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5671832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.34626328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.10582741
  PAW double counting   =      2435.45857195    -2419.89367695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.09944561
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.19251514 eV

  energy without entropy =     -122.19251514  energy(sigma->0) =     -122.19251514


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




 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)
       1-109.7454       2-109.7454       3-109.7454       4-109.7454       5-108.4270
       6-108.4270       7-108.4270       8-108.4270       9 -38.2327      10 -38.2327
      11 -38.2327      12 -38.2327      13 -36.5722      14 -36.5722      15 -36.5722
      16 -36.5722      17 -36.9518      18 -36.9518      19 -36.9518      20 -36.9518
      21 -36.8088      22 -36.8088      23 -36.8088      24 -36.8088
 
 
 
 E-fermi :  -1.8732     XC(G=0):  -7.5607     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6616      2.00000
      2     -21.6153      2.00000
      3     -21.0451      2.00000
      4     -21.0093      2.00000
      5     -12.9083      2.00000
      6     -12.7673      2.00000
      7     -12.6159      2.00000
      8     -12.3946      2.00000
      9      -8.9163      2.00000
     10      -8.7169      2.00000
     11      -8.3482      2.00000
     12      -8.3026      2.00000
     13      -7.0219      2.00000
     14      -7.0135      2.00000
     15      -6.6450      2.00000
     16      -6.6223      2.00000
     17      -6.5424      2.00000
     18      -6.5232      2.00000
     19      -6.0582      2.00000
     20      -5.8780      2.00000
     21      -4.4218      2.00000
     22      -4.4028      2.00000
     23      -3.3865      2.00000
     24      -3.0179      2.00000
     25      -2.9978      2.00000
     26      -2.4044      2.00000
     27      -2.2207      2.00000
     28      -2.1683      2.00000
     29       3.8063      0.00000
     30       4.0104      0.00000
     31       5.1626      0.00000
     32       5.2469      0.00000
     33       6.1638      0.00000
     34       7.3907      0.00000
     35       7.6412      0.00000
     36       7.7334      0.00000
     37       7.7405      0.00000
     38       7.9261      0.00000
     39       8.1772      0.00000
     40       8.7415      0.00000
     41       8.8970      0.00000
     42       9.0394      0.00000
     43       9.2601      0.00000
     44       9.3113      0.00000
     45       9.5311      0.00000
     46      10.2390      0.00000
     47      10.5051      0.00000
     48      10.7119      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6370      2.00000
      2     -21.6137      2.00000
      3     -21.0352      2.00000
      4     -21.0174      2.00000
      5     -12.8817      2.00000
      6     -12.8140      2.00000
      7     -12.7265      2.00000
      8     -12.6274      2.00000
      9      -8.8376      2.00000
     10      -8.7443      2.00000
     11      -8.1680      2.00000
     12      -8.0251      2.00000
     13      -7.1247      2.00000
     14      -7.0203      2.00000
     15      -6.8192      2.00000
     16      -6.5033      2.00000
     17      -6.4373      2.00000
     18      -6.3188      2.00000
     19      -6.1756      2.00000
     20      -6.1068      2.00000
     21      -4.4181      2.00000
     22      -4.4048      2.00000
     23      -3.1598      2.00000
     24      -2.9923      2.00000
     25      -2.6896      2.00000
     26      -2.3080      2.00000
     27      -2.2518      2.00000
     28      -2.1162      2.00000
     29       3.5463      0.00000
     30       4.0303      0.00000
     31       4.8300      0.00000
     32       5.4773      0.00000
     33       5.9510      0.00000
     34       6.0914      0.00000
     35       6.5760      0.00000
     36       7.5524      0.00000
     37       7.8281      0.00000
     38       7.9784      0.00000
     39       8.4240      0.00000
     40       8.7883      0.00000
     41       8.8868      0.00000
     42       9.2116      0.00000
     43       9.4906      0.00000
     44       9.6747      0.00000
     45       9.7895      0.00000
     46       9.9244      0.00000
     47      10.3766      0.00000
     48      10.4727      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.5044      2.00000
      2     -21.4746      2.00000
      3     -21.1892      2.00000
      4     -21.1783      2.00000
      5     -12.7679      2.00000
      6     -12.7338      2.00000
      7     -12.6709      2.00000
      8     -12.5075      2.00000
      9      -8.8713      2.00000
     10      -8.5694      2.00000
     11      -8.5635      2.00000
     12      -8.4127      2.00000
     13      -7.0257      2.00000
     14      -6.9957      2.00000
     15      -6.6562      2.00000
     16      -6.5875      2.00000
     17      -6.5819      2.00000
     18      -6.4699      2.00000
     19      -5.9951      2.00000
     20      -5.8900      2.00000
     21      -4.4897      2.00000
     22      -4.1324      2.00000
     23      -3.9212      2.00000
     24      -3.3872      2.00000
     25      -2.6352      2.00000
     26      -2.5884      2.00000
     27      -2.2853      2.00000
     28      -2.0675      2.00000
     29       4.5438      0.00000
     30       5.0615      0.00000
     31       5.5167      0.00000
     32       6.0699      0.00000
     33       6.5908      0.00000
     34       6.8007      0.00000
     35       6.9164      0.00000
     36       7.4089      0.00000
     37       7.7657      0.00000
     38       7.9835      0.00000
     39       8.5356      0.00000
     40       8.7882      0.00000
     41       8.8089      0.00000
     42       8.8392      0.00000
     43       8.9510      0.00000
     44       9.5548      0.00000
     45       9.7506      0.00000
     46      10.2943      0.00000
     47      10.6394      0.00000
     48      10.6445      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -21.4865      2.00000
      2     -21.4715      2.00000
      3     -21.1819      2.00000
      4     -21.1765      2.00000
      5     -12.8097      2.00000
      6     -12.7954      2.00000
      7     -12.7691      2.00000
      8     -12.6673      2.00000
      9      -8.7149      2.00000
     10      -8.6070      2.00000
     11      -8.3169      2.00000
     12      -8.2300      2.00000
     13      -7.0765      2.00000
     14      -7.0172      2.00000
     15      -6.8810      2.00000
     16      -6.6280      2.00000
     17      -6.4442      2.00000
     18      -6.3633      2.00000
     19      -6.1087      2.00000
     20      -6.0911      2.00000
     21      -4.3152      2.00000
     22      -4.1572      2.00000
     23      -3.6286      2.00000
     24      -3.4559      2.00000
     25      -2.4897      2.00000
     26      -2.3564      2.00000
     27      -2.2206      2.00000
     28      -2.0511      2.00000
     29       4.4787      0.00000
     30       4.8630      0.00000
     31       5.5314      0.00000
     32       5.7331      0.00000
     33       5.9462      0.00000
     34       6.2975      0.00000
     35       6.6123      0.00000
     36       6.9538      0.00000
     37       7.7961      0.00000
     38       7.9636      0.00000
     39       8.0985      0.00000
     40       8.6680      0.00000
     41       8.8921      0.00000
     42       9.1916      0.00000
     43       9.3942      0.00000
     44       9.5230      0.00000
     45       9.8379      0.00000
     46      10.0787      0.00000
     47      10.4188      0.00000
     48      10.6344      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6392      2.00000
      2     -21.6392      2.00000
      3     -21.0264      2.00000
      4     -21.0264      2.00000
      5     -12.8624      2.00000
      6     -12.8624      2.00000
      7     -12.4805      2.00000
      8     -12.4805      2.00000
      9      -8.8270      2.00000
     10      -8.8270      2.00000
     11      -8.3149      2.00000
     12      -8.3149      2.00000
     13      -7.0267      2.00000
     14      -7.0267      2.00000
     15      -6.6171      2.00000
     16      -6.6171      2.00000
     17      -6.5262      2.00000
     18      -6.5262      2.00000
     19      -5.9915      2.00000
     20      -5.9915      2.00000
     21      -4.4153      2.00000
     22      -4.4153      2.00000
     23      -3.2498      2.00000
     24      -3.2498      2.00000
     25      -2.6493      2.00000
     26      -2.6493      2.00000
     27      -2.1913      2.00000
     28      -2.1913      2.00000
     29       3.9441      0.00000
     30       3.9441      0.00000
     31       5.2351      0.00000
     32       5.2351      0.00000
     33       6.6474      0.00000
     34       6.6474      0.00000
     35       7.4614      0.00000
     36       7.4614      0.00000
     37       8.0553      0.00000
     38       8.0553      0.00000
     39       8.5061      0.00000
     40       8.5061      0.00000
     41       8.9066      0.00000
     42       8.9066      0.00000
     43       9.1071      0.00000
     44       9.1071      0.00000
     45       9.7032      0.00000
     46       9.7032      0.00000
     47      10.7249      0.00000
     48      10.7541      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6255      2.00000
      2     -21.6255      2.00000
      3     -21.0262      2.00000
      4     -21.0262      2.00000
      5     -12.8575      2.00000
      6     -12.8575      2.00000
      7     -12.6672      2.00000
      8     -12.6672      2.00000
      9      -8.7955      2.00000
     10      -8.7955      2.00000
     11      -8.0909      2.00000
     12      -8.0909      2.00000
     13      -7.0911      2.00000
     14      -7.0911      2.00000
     15      -6.6541      2.00000
     16      -6.6541      2.00000
     17      -6.3785      2.00000
     18      -6.3785      2.00000
     19      -6.1360      2.00000
     20      -6.1360      2.00000
     21      -4.4085      2.00000
     22      -4.4085      2.00000
     23      -3.0820      2.00000
     24      -3.0820      2.00000
     25      -2.5065      2.00000
     26      -2.5065      2.00000
     27      -2.1746      2.00000
     28      -2.1746      2.00000
     29       3.9625      0.00000
     30       3.9625      0.00000
     31       4.7935      0.00000
     32       4.7935      0.00000
     33       6.1486      0.00000
     34       6.1486      0.00000
     35       7.1878      0.00000
     36       7.1878      0.00000
     37       7.7951      0.00000
     38       7.7951      0.00000
     39       8.5594      0.00000
     40       8.5594      0.00000
     41       9.1750      0.00000
     42       9.1750      0.00000
     43       9.3004      0.00000
     44       9.3005      0.00000
     45       9.6875      0.00000
     46       9.6875      0.00000
     47      10.4951      0.00000
     48      10.6477      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4899      2.00000
      2     -21.4899      2.00000
      3     -21.1834      2.00000
      4     -21.1834      2.00000
      5     -12.7656      2.00000
      6     -12.7656      2.00000
      7     -12.5750      2.00000
      8     -12.5750      2.00000
      9      -8.7558      2.00000
     10      -8.7558      2.00000
     11      -8.4562      2.00000
     12      -8.4562      2.00000
     13      -6.9983      2.00000
     14      -6.9983      2.00000
     15      -6.6354      2.00000
     16      -6.6354      2.00000
     17      -6.5182      2.00000
     18      -6.5182      2.00000
     19      -5.9471      2.00000
     20      -5.9471      2.00000
     21      -4.3697      2.00000
     22      -4.3697      2.00000
     23      -3.6103      2.00000
     24      -3.6103      2.00000
     25      -2.6160      2.00000
     26      -2.6160      2.00000
     27      -2.1544      2.00000
     28      -2.1544      2.00000
     29       4.8034      0.00000
     30       4.8034      0.00000
     31       5.9614      0.00000
     32       5.9614      0.00000
     33       6.4688      0.00000
     34       6.4688      0.00000
     35       7.1397      0.00000
     36       7.1397      0.00000
     37       7.7803      0.00000
     38       7.7803      0.00000
     39       8.5527      0.00000
     40       8.5527      0.00000
     41       8.8026      0.00000
     42       8.8026      0.00000
     43       9.5554      0.00000
     44       9.5554      0.00000
     45      10.0263      0.00000
     46      10.0263      0.00000
     47      10.5690      0.00000
     48      10.5732      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.4790      2.00000
      2     -21.4790      2.00000
      3     -21.1792      2.00000
      4     -21.1792      2.00000
      5     -12.8074      2.00000
      6     -12.8074      2.00000
      7     -12.7140      2.00000
      8     -12.7140      2.00000
      9      -8.6425      2.00000
     10      -8.6425      2.00000
     11      -8.2970      2.00000
     12      -8.2970      2.00000
     13      -7.0150      2.00000
     14      -7.0150      2.00000
     15      -6.8101      2.00000
     16      -6.8101      2.00000
     17      -6.3623      2.00000
     18      -6.3623      2.00000
     19      -6.1184      2.00000
     20      -6.1184      2.00000
     21      -4.2397      2.00000
     22      -4.2397      2.00000
     23      -3.5377      2.00000
     24      -3.5377      2.00000
     25      -2.4025      2.00000
     26      -2.4025      2.00000
     27      -2.1520      2.00000
     28      -2.1520      2.00000
     29       4.7391      0.00000
     30       4.7391      0.00000
     31       5.6162      0.00000
     32       5.6162      0.00000
     33       6.1541      0.00000
     34       6.1541      0.00000
     35       6.6850      0.00000
     36       6.6850      0.00000
     37       7.6071      0.00000
     38       7.6071      0.00000
     39       8.3856      0.00000
     40       8.3856      0.00000
     41       9.1004      0.00000
     42       9.1004      0.00000
     43       9.6153      0.00000
     44       9.6153      0.00000
     45      10.0929      0.00000
     46      10.0929      0.00000
     47      10.2807      0.00000
     48      10.2808      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.546  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.113  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.113  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.587
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.110  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.412   0.043   0.203   0.019  -0.046  -0.112   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.043   0.002   0.007  -0.001  -0.002  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.203   0.007   0.033  -0.001   0.018   0.028  -0.000   0.001   0.002  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001  -0.001   1.208   0.009   0.021   0.040  -0.001  -0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.046  -0.002   0.018   0.009   1.147  -0.135  -0.001   0.041  -0.001  -0.000   0.020  -0.000  -0.007   0.005   0.001  -0.012
 -0.112  -0.003   0.028   0.021  -0.135   0.941  -0.000  -0.001   0.040  -0.000  -0.000   0.020  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.000   0.002  -0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.000   0.020  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.020  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.012   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.002   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   0.005   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.031  -0.004   0.005   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.030   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.000  -0.002  -0.001  -0.030  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0520: real time    0.0519
    FORLOC:  cpu time    0.0080: real time    0.0087
    FORNL :  cpu time    1.0128: real time    1.0130
    STRESS:  cpu time    4.2913: real time    4.2897
    FORCOR:  cpu time    0.0430: real time    0.0447
    FORHAR:  cpu time    0.0160: real time    0.0149
    MIXING:  cpu time    0.0020: real time    0.0028
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.53809   427.87476   333.93834     0.00000    -0.00000    -0.00000
  E(xc)    -238.95210  -239.04143  -239.77861    -0.00000     0.00000    -0.00000
  Local    -998.27971  -817.36677  -584.64478    -0.00001     0.00003     0.00002
  n-local  -203.11951  -216.64347  -218.32145    -0.04703     0.00000    -0.00001
  augment     8.29284     9.09107     9.65869    -0.00000     0.00000     0.00000
  Kinetic  1155.72393  1176.86374  1204.16785     0.16153     0.00000     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27236     2.83039     5.67149     0.00000     0.00000     0.00000
  in kB      74.08318    22.61390    45.31343     0.00000     0.00000     0.00000
  external pressure =       47.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.995E+01 -.185E+01 0.409E+01   -.225E-03 0.100E-04 -.124E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.995E+01 0.185E+01 0.409E+01   0.225E-03 -.100E-04 -.123E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.995E+01 -.185E+01 -.409E+01   0.225E-03 0.100E-04 0.123E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.995E+01 0.185E+01 -.409E+01   -.225E-03 -.100E-04 0.124E-03
   -.844E+02 0.315E+02 -.290E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.562E+01   -.411E-04 0.597E-04 -.165E-04
   0.844E+02 -.315E+02 -.290E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.562E+01   0.411E-04 -.597E-04 -.162E-04
   0.844E+02 0.315E+02 0.290E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.562E+01   0.411E-04 0.597E-04 0.162E-04
   -.844E+02 -.315E+02 0.290E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.562E+01   -.411E-04 -.597E-04 0.165E-04
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   0.191E-04 0.584E-04 0.358E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   -.191E-04 -.584E-04 0.359E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   -.191E-04 0.584E-04 -.359E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   0.191E-04 -.584E-04 -.358E-04
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   -.130E-04 0.336E-04 0.134E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   0.130E-04 -.336E-04 0.134E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   0.130E-04 0.336E-04 -.134E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   -.130E-04 -.336E-04 -.134E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.894E-05 -.317E-05 -.363E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.894E-05 0.316E-05 -.362E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.894E-05 -.316E-05 0.362E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.894E-05 0.317E-05 0.363E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.345E-01 -.460E+01 0.405E+01   -.163E-04 -.258E-04 0.132E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.345E-01 0.460E+01 0.405E+01   0.163E-04 0.258E-04 0.132E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.345E-01 -.460E+01 -.405E+01   0.163E-04 -.258E-04 -.132E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.345E-01 0.460E+01 -.405E+01   -.163E-04 0.258E-04 -.132E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   0.694E-17 0.888E-14 0.178E-14   0.335E-07 0.219E-08 -.317E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.669588     -0.983727     -0.560728
      1.53639      2.28621      5.36903        -0.669588      0.983727     -0.560728
      3.97279      0.03434      3.49807        -0.669588     -0.983727      0.560728
      3.33641      4.60676      7.93162         0.669588      0.983727      0.560728
      2.16840      2.20452      1.52603         1.205427      0.233832      0.866042
      0.26800      2.43658      5.95958        -1.205427     -0.233832      0.866042
      2.70440      4.52507      2.90752        -1.205427      0.233832     -0.866042
      4.60480      0.11603      7.34107         1.205427     -0.233832     -0.866042
      2.40716      3.03203      2.05362        -0.269748     -0.294973     -0.298337
      0.02924      1.60907      6.48717         0.269748      0.294973     -0.298337
      2.46564      0.71148      2.37993         0.269748     -0.294973      0.298337
      4.84356      3.92962      6.81348        -0.269748      0.294973      0.298337
      0.73287      1.45081      0.35202        -0.196838     -0.252104     -0.186483
      1.70353      3.19029      4.78557         0.196838      0.252104     -0.186483
      4.13993      3.77136      4.08153         0.196838     -0.252104      0.186483
      3.16927      0.86974      8.51508        -0.196838      0.252104      0.186483
      0.14082      2.42126      1.66879        -1.162501      0.325400      0.877928
      2.29558      2.21984      6.10234         1.162501     -0.325400      0.877928
      4.73198      0.10071      2.76476         1.162501      0.325400     -0.877928
      2.57722      4.54039      7.19831        -1.162501     -0.325400     -0.877928
      0.89513      3.16894      0.24385        -0.221393      0.984047     -0.530225
      1.54127      1.47216      4.67739         0.221393     -0.984047     -0.530225
      3.97767      0.84839      4.18970         0.221393      0.984047      0.530225
      3.33153      3.79271      8.62325        -0.221393     -0.984047      0.530225
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.19251514 eV

  energy  without entropy=     -122.19251514  energy(sigma->0) =     -122.19251514
 


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


    POTLOK:  cpu time    0.4199: real time    0.4199


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


 writing wavefunctions
     LOOP+:  cpu time   82.0715: real time   87.5698
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   138715. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      87293. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   wavefun   :       7421. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       85.275
                            User time (sec):       83.249
                          System time (sec):        2.026
                         Elapsed time (sec):       90.916
  
                   Maximum memory used (kb):      144708.
                   Average memory used (kb):           0.
  
                          Minor page faults:        44184
                          Major page faults:            0
                 Voluntary context switches:         3239
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           90.920473                                1   1
    2      brgrid                                0.001266                              1   2
    3      fft3d_mpi                             0.180765                            172   2
    4        fftbas_plan_mpi                       0.162717                          172   3
    5          dfftw_execute                         0.070645                        516   4
    6          map_backward                          0.036838                        156   4
    7            map_gather                            0.010068                       78   5
    8            map_scatter                           0.010111                       78   5
    9          map_forward                           0.049525                        188   4
   10            map_gather                            0.013641                      107   5
   11            map_scatter                           0.012472                      107   5
   12      spher                                 0.079376                              1   2
   13      phase                                 0.057619                              9   2
   14      setdij_                               0.017373                             14   2
   15      proj                                  0.360554                              8   2
   16        proj1                                 0.360438                           24   3
   17      orthch                                0.035855                              1   2
   18        overl                                 0.000254                            8   3
   19        redis_proj                            0.003066                           24   3
   20        redis_pw                              0.021295                           16   3
   21        orth1                                 0.005283                           16   3
   22        lincom                                0.004687                            8   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.890586                             13   2
   25        set_rsgf_all                          0.000009                           13   3
   26      eddav                                68.513261                             16   2
   27        phase                                 0.860525                          128   3
   28        redis_proj                            0.234019                         5752   3
   29        redis_pw                              1.125207                         4570   3
   30        w1_copy                               0.229994                         4698   3
   31        fftwav_mpi                            3.706644                         1566   3
   32          fftwav                                3.704019                       1566   4
   33            fft3d                                 2.449104                     1566   5
   34        eccp                                  0.261925                          384   3
   35        truncate_high_frequency_w1            0.000453                         1950   3
   36        setup_precond                         0.089531                          384   3
   37        hamiltmu                             35.848121                         1566   3
   38          vhamil                                2.590715                       1566   4
   39          overl1                                0.111620                       1566   4
   40          vnlac0                               30.067286                       1566   4
   41            gemm                                 25.624072                    37584   5
   42            work_mul_crexp                        4.332516                    37584   5
   43          kinhamil                              2.862715                       1566   4
   44            fftext_mpi                            2.759638                     1566   5
   45              fft3d_mpi                             2.465629                   1566   6
   46                fft3d                                 2.462943                 1566   7
   47        overl                                 0.047635                         2748   3
   48        orth1                                 1.386120                         4698   3
   49        apply_precond                         0.088424                         1182   3
   50        w1_projall                           21.415320                         1182   3
   51          proj1                                21.412248                       1182   4
   52        pdssyex_zheevx                        0.210700                          128   3
   53        lincom                                0.118620                          128   3
   54      set_charge                            0.575828                             11   2
   55        soft_charge                           0.433463                           11   3
   56          fftwav_mpi                            0.328633                        176   4
   57            fftwav                                0.328504                      176   5
   58              fft3d                                 0.278124                    176   6
   59          pw_charge                             0.060708                        176   4
   60          fft3d_mpi                             0.014986                         11   4
   61            fftbas_plan_mpi                       0.008815                       11   5
   62              dfftw_execute                         0.003280                     33   6
   63              map_backward                          0.005184                     22   6
   64                map_gather                            0.002106                   22   7
   65                map_scatter                           0.000307                   22   7
   66        depsum                                0.005821                           11   3
   67        fft3d_mpi                             0.011476                           11   3
   68          fftbas_plan_mpi                       0.010955                         11   4
   69            dfftw_execute                         0.004467                       33   5
   70            map_backward                          0.006062                       22   5
   71              map_gather                            0.001225                     11   6
   72              map_scatter                           0.001536                     11   6
   73      brmix                                 0.019735                             11   2
   74        brpre                                 0.000336                           11   3
   75        setg0                                 0.007664                           12   3
   76        broyd                                 0.006664                           11   3
   77          brsav                                 0.000251                        112   4
   78          brget                                 0.000785                        368   4
   79      force_and_stress                      5.802697                              1   2
   80        set_charge                            0.051676                            1   3
   81          soft_charge                           0.038768                          1   4
   82            fftwav_mpi                            0.027633                       16   5
   83              fftwav                                0.027618                     16   6
   84                fft3d                                 0.022969                   16   7
   85            pw_charge                             0.004543                       16   5
   86            fft3d_mpi                             0.001293                        1   5
   87              fftbas_plan_mpi                       0.000752                      1   6
   88                dfftw_execute                         0.000295                    3   7
   89                map_backward                          0.000423                    2   7
   90                  map_gather                            0.000196                  2   8
   91                  map_scatter                           0.000028                  2   8
   92          depsum                                0.000489                          1   4
   93          fft3d_mpi                             0.001083                          1   4
   94            fftbas_plan_mpi                       0.001037                        1   5
   95              dfftw_execute                         0.000411                      3   6
   96              map_backward                          0.000584                      2   6
   97                map_gather                            0.000108                    1   7
   98                map_scatter                           0.000129                    1   7
   99        forloc                                0.008743                            1   3
  100        fornl                                 1.006508                            1   3
  101          phase                                 0.056929                          8   4
  102        fordep                                0.006431                            1   3
  103          setdij_                               0.006335                          6   4
  104        setdij_                               0.021770                           20   3
  105        set_dd_paw                            0.374317                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.002377                            1   3
  108        strelo                                0.004917                            1   3
  109        strenl                                4.261419                            1   3
  110          spher                                 1.158122                         19   4
  111          phase                                 0.536433                         72   4
  112          proj1                                 2.548588                        216   4
  113        fft3d_mpi                             0.010767                           11   3
  114          fftbas_plan_mpi                       0.010172                         11   4
  115            dfftw_execute                         0.004556                       33   5
  116            map_forward                           0.002337                       10   5
  117              map_gather                            0.000654                      5   6
  118              map_scatter                           0.000595                      5   6
  119            map_backward                          0.002917                       12   5
  120              map_gather                            0.000745                      6   6
  121              map_scatter                           0.000807                      6   6
  122        forhar                                0.012595                            2   3
  123        strehar                               0.004341                            1   3
  124        chggra                                0.005988                            1   3
  125          fft3d_mpi                             0.002979                          3   4
  126            fftbas_plan_mpi                       0.002823                        3   5
  127              dfftw_execute                         0.001253                      9   6
  128              map_forward                           0.001128                      4   6
  129                map_gather                            0.000379                    2   7
  130                map_scatter                           0.000247                    2   7
  131              map_backward                          0.000337                      2   6
  132                map_gather                            0.000083                    1   7
  133                map_scatter                           0.000127                    1   7
  134        brmix                                 0.002747                            1   3
  135          brpre                                 0.000029                          1   4
  136          setg0                                 0.000695                          1   4
  137          broyd                                 0.001323                          1   4
  138            brget                                 0.000140                       64   5
  139            brsav                                 0.000035                       16   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 gemm                                   25.624072       37584
 proj1                                  24.321274        1422
 total_time                             10.385557           1
 set_dd_paw                              5.264893          14
 fft3d                                   5.213140        3324
 work_mul_crexp                          4.332516       37584
 eddav                                   2.890022          16
 vhamil                                  2.590715        1566
 phase                                   1.511506         217
 orth1                                   1.391404        4714
 fftwav                                  1.309944        1758
 spher                                   1.237498          20
 redis_pw                                1.146502        4586
 fornl                                   0.949579           1
 fftext_mpi                              0.294008        1566
 eccp                                    0.261925         384
 redis_proj                              0.237085        5776
 w1_copy                                 0.229994        4698
 hamiltmu                                0.215784        1566
 pdssyex_zheevx                          0.210700         128
 set_charge                              0.136404          12
 lincom                                  0.123307         136
 overl1                                  0.111620        1566
 vnlac0                                  0.110698        1566
 kinhamil                                0.103078        1566
 setup_precond                           0.089531         384
 apply_precond                           0.088424        1182
 dfftw_execute                           0.084906         630
 pw_charge                               0.065251         192
 overl                                   0.047889        2756
 setdij_                                 0.045478          40
 soft_charge                             0.034435          12
 map_gather                              0.029206         235
 fft3d_mpi                               0.028764        1776
 force_and_stress                        0.028101           1
 map_scatter                             0.026360         235
 map_forward                             0.025001         202
 map_backward                            0.024768         218
 strenl                                  0.018276           1
 forhar                                  0.012595           2
 forloc                                  0.008743           1
 setg0                                   0.008359          13
 fftbas_plan_mpi                         0.007032         210
 broyd                                   0.006777          12
 depsum                                  0.006310          12
 brmix                                   0.005770          12
 strelo                                  0.004917           1
 strehar                                 0.004341           1
 w1_projall                              0.003072        1182
 chggra                                  0.003009           1
 fftwav_mpi                              0.002770        1758
 strkin                                  0.002377           1
 orthch                                  0.001269           1
 brgrid                                  0.001266           1
 brget                                   0.000926         432
 truncate_high_frequency_w1              0.000453        1950
 brpre                                   0.000365          12
 brsav                                   0.000285         128
 proj                                    0.000117           8
 fordep                                  0.000096           1
 set_rsgf_all                            0.000010          14
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    90.9204728603363     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             90.920473           1
 eddav                                  68.513261          16
 hamiltmu                               35.848121        1566
 vnlac0                                 30.067286        1566
 gemm                                   25.624072       37584
 proj1                                  24.321274        1422
 w1_projall                             21.415320        1182
 force_and_stress                        5.802697           1
 set_dd_paw                              5.264903          14
 fft3d                                   5.213140        3324
 work_mul_crexp                          4.332516       37584
 strenl                                  4.261419           1
 fftwav_mpi                              4.062911        1758
 fftwav                                  4.060141        1758
 kinhamil                                2.862715        1566
 fftext_mpi                              2.759638        1566
 fft3d_mpi                               2.688979        1776
 vhamil                                  2.590715        1566
 phase                                   1.511506         217
 orth1                                   1.391404        4714
 spher                                   1.237498          20
 redis_pw                                1.146502        4586
 fornl                                   1.006508           1
 set_charge                              0.627504          12
 soft_charge                             0.472231          12
 proj                                    0.360554           8
 eccp                                    0.261925         384
 redis_proj                              0.237085        5776
 w1_copy                                 0.229994        4698
 pdssyex_zheevx                          0.210700         128
 fftbas_plan_mpi                         0.197272         210
 lincom                                  0.123307         136
 overl1                                  0.111620        1566
 setup_precond                           0.089531         384
 apply_precond                           0.088424        1182
 dfftw_execute                           0.084906         630
 pw_charge                               0.065251         192
 map_forward                             0.052990         202
 map_backward                            0.052345         218
 overl                                   0.047889        2756
 setdij_                                 0.045478          40
 orthch                                  0.035855           1
 map_gather                              0.029206         235
 map_scatter                             0.026360         235
 brmix                                   0.022481          12
 forhar                                  0.012595           2
 forloc                                  0.008743           1
 setg0                                   0.008359          13
 broyd                                   0.007987          12
 fordep                                  0.006431           1
 depsum                                  0.006310          12
 chggra                                  0.005988           1
 strelo                                  0.004917           1
 strehar                                 0.004341           1
 strkin                                  0.002377           1
 brgrid                                  0.001266           1
 brget                                   0.000926         432
 truncate_high_frequency_w1              0.000453        1950
 brpre                                   0.000365          12
 brsav                                   0.000285         128
 set_rsgf_all                            0.000010          14
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.031738  0.022252  0.003738  0.003702 seconds
Profiling took   0.059621 seconds
