 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:02:47
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:    PAW_PBE C_h_GW 23May2013              
 POTCAR:    PAW_PBE O_h_GW 22May2013              
 POTCAR:    PAW_PBE H_h_GW 21Apr2008              

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C_h_GW 23May2013              
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C_h_GW 23May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  741.689; ENMIN  =  556.267 eV                                      
   RCLOC  =    0.804    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1782.225                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.162    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
     4  3  2.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508457     23  1.000                                             
     0     81.6349560     23  1.000                                             
     0    204.0873900     23  1.000                                             
     1     -5.2854382     23  1.100                                             
     1    204.0873900     23  1.100                                             
     1    380.9631280     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    204.0873900     23  1.100                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE O_h_GW 22May2013              
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O_h_GW 22May2013                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.800    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    1.200; RWIGS  =    0.635    wigner-seitz radius (au A)           
   ENMAX  =  765.519; ENMIN  =  574.139 eV                                      
   RCLOC  =    0.907    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1673.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.128    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.125    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
     4  3  2.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615316     23  1.000                                             
     0     40.8174780     23  1.000                                             
     0    544.2330400     23  1.000                                             
     1     -9.0304908     23  1.100                                             
     1    163.2699120     23  1.100                                             
     1    435.3864320     23  1.100                                             
     2     81.6349560     23  1.100                                             
     2    163.2699120     23  1.100                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE H_h_GW 21Apr2008              
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H_h_GW 21Apr2008                                            
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    0.800    outmost cutoff radius                                   
   RWIGS  =    1.100; RWIGS  =    0.582    wigner-seitz radius (au A)           
   ENMAX  =  700.000; ENMIN  =  350.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1000.000                                                            
   RMAX   =    0.819    core radius for proj-oper                               
   RAUG   =    1.000    factor for augmentation sphere                          
   RDEP   =    0.817    radius for radial grids                                 
   RDEPT  =    1.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    3 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
     3  2  1.50        13.6058   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927495     23  0.800                                             
     0      6.8029130     23  0.800                                             
     1     -4.0817478     23  0.800                                             
     1    108.8466080     23  0.800                                             
     2     81.6349560     23  0.800                                             
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0905 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.6532 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0162 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.333333  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.068407  0.000000  0.000000      2.000000
  0.000000  0.071822  0.000000      2.000000
  0.068407  0.071822  0.000000      4.000000
  0.000000  0.000000  0.056388      1.000000
  0.068407  0.000000  0.056388      2.000000
  0.000000  0.071822  0.056388      2.000000
  0.068407  0.071822  0.056388      4.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     18 k-points in 1st BZ
 the following     18 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.05555556   1 t-inv F
  0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000  0.333333  0.000000    0.05555556   3 t-inv F
  0.333333  0.333333  0.000000    0.05555556   4 t-inv F
  0.000000  0.000000  0.500000    0.05555556   5 t-inv F
  0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000  0.333333  0.500000    0.05555556   7 t-inv F
  0.333333  0.333333  0.500000    0.05555556   8 t-inv F
 -0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000 -0.333333  0.000000    0.05555556   3 t-inv F
 -0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
  0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000 -0.333333  0.500000    0.05555556   7 t-inv F
 -0.333333 -0.333333  0.500000    0.05555556   8 t-inv F
  0.333333 -0.333333 -0.500000    0.05555556   8 t-inv F
 -0.333333  0.333333 -0.500000    0.05555556   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =     18   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV =  45360
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1561
   dimension x,y,z NGX =    30 NGY =   28 NGZ =   54
   dimension x,y,z NGXF=    60 NGYF=   56 NGZF=  108
   support grid    NGXF=    60 NGYF=   56 NGZF=  108
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.24, 10.03, 10.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.47, 20.06, 20.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   28 NGZ =   53
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   9.73  9.27 17.71*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # 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   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    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  =     58    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        =      F    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
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    1.0000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =   -1.0000 spherical cutoff for potential kernel
   ALDAX   =    0.0000 LDA exchange part
   AGGAX   =    0.0000 GGA exchange part
   ALDAC   =    0.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   NBANDSGWLOW=     1    first orbital included in HF term
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
 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
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before 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
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      600.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

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


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    6715
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    6686
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    6694
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    6681
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    6704
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    6700
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    6702
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    6690

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

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

 WARNING: aliasing errors must be expected set NGX to  40 to avoid them
 WARNING: aliasing errors must be expected set NGY to  38 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  72 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   2400.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   2400.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   2400.0
 Maximum index for augmentation-charges in exchange          317
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    75730. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30965. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       1344. kBytes
   wavefun   :       8181. kBytes
 
     INWAV:  cpu time    0.1390: real time    0.1390
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 35
  (NGX  = 60   NGY  = 56   NGZ  =108)
  gives a total of  12635 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          142 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0150: real time    0.0149
    SETDIJ:  cpu time    0.3849: real time    0.3857
    TRIAL :  cpu time   30.7093: real time   30.7660
    CORREC:  cpu time   31.7522: real time   31.7456
    CHARGE:  cpu time    0.0240: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   62.8884: real time   62.9407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155022E+03  (-0.1679114E+01)
 number of electron      56.0000023 magnetization 
 augmentation part        0.2840856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.01005004
  -exchange      EXHF   =       670.27571077
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2588.33521064    -2590.75966623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.55253494
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -215.50220046 eV

  energy without entropy =     -215.50220046  energy(sigma->0) =     -215.50220046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   31.2772: real time   31.2770
    CORREC:  cpu time   31.7402: real time   31.7343
    CHARGE:  cpu time    0.0250: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   63.4414: real time   63.4370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696495E+01  (-0.4206587E+00)
 number of electron      56.0000022 magnetization 
 augmentation part        0.3092836 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1211.53858859
  -exchange      EXHF   =       671.46977916
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2435.54694716    -2437.76962495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -908.11633732
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.19869519 eV

  energy without entropy =     -217.19869519  energy(sigma->0) =     -217.19869519
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.2882: real time   31.2828
    CORREC:  cpu time   31.7092: real time   31.7064
    CHARGE:  cpu time    0.0240: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   63.4214: real time   63.4157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4250532E+00  (-0.1814561E+00)
 number of electron      56.0000024 magnetization 
 augmentation part        0.3225444 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1220.47136786
  -exchange      EXHF   =       674.19604564
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2581.42475508    -2583.71917869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -902.26313186
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.62374834 eV

  energy without entropy =     -217.62374834  energy(sigma->0) =     -217.62374834
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0125
    SETDIJ:  cpu time    0.3839: real time    0.3850
    TRIAL :  cpu time   31.2622: real time   31.2555
    CORREC:  cpu time   31.7032: real time   31.7042
    CHARGE:  cpu time    0.0250: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time   63.3904: real time   63.3859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862643E+00  (-0.5384963E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3273310 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.09407854
  -exchange      EXHF   =       676.25275867
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2553.75202407    -2556.07451035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.85533584
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.81001264 eV

  energy without entropy =     -217.81001264  energy(sigma->0) =     -217.81001264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3869: real time    0.3855
    TRIAL :  cpu time   31.2512: real time   31.2432
    CORREC:  cpu time   31.7092: real time   31.7083
    CHARGE:  cpu time    0.0250: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   63.3854: real time   63.3770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5403686E-01  (-0.2893500E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3354232 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.44738039
  -exchange      EXHF   =       676.50622341
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2526.21578587    -2528.54177326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.80603449
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.86404950 eV

  energy without entropy =     -217.86404950  energy(sigma->0) =     -217.86404950
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.2852: real time   31.2789
    CORREC:  cpu time   31.7312: real time   31.7309
    CHARGE:  cpu time    0.0240: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time   63.4384: real time   65.4205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923993E-01  (-0.1083156E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3338949 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.80460599
  -exchange      EXHF   =       676.69987138
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2552.59304544    -2554.93346822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.65726139
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.89328943 eV

  energy without entropy =     -217.89328943  energy(sigma->0) =     -217.89328943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3859: real time    0.3850
    TRIAL :  cpu time   31.2702: real time   31.2635
    CORREC:  cpu time   31.7472: real time   31.7473
    CHARGE:  cpu time    0.0240: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   63.4434: real time   63.4370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088055E-01  (-0.4146756E-02)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3324724 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.34050324
  -exchange      EXHF   =       677.11587814
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2552.25206842    -2554.59303105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54771159
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.90416998 eV

  energy without entropy =     -217.90416998  energy(sigma->0) =     -217.90416998
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   31.2962: real time   31.2894
    CORREC:  cpu time   31.7202: real time   31.7195
    CHARGE:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time   63.4424: real time   63.4353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4150822E-02  (-0.1427275E-02)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3332776 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.92346053
  -exchange      EXHF   =       677.29333819
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2548.41727686    -2550.75719072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.14741395
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.90832080 eV

  energy without entropy =     -217.90832080  energy(sigma->0) =     -217.90832080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.3152: real time   31.3082
    CORREC:  cpu time   31.6852: real time   31.6828
    CHARGE:  cpu time    0.0250: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time   63.4244: real time   63.4176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427686E-02  (-0.5258620E-03)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3339957 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.78017797
  -exchange      EXHF   =       677.28093704
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.37874396    -2552.71988711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.27849375
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.90974849 eV

  energy without entropy =     -217.90974849  energy(sigma->0) =     -217.90974849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.2502: real time   31.2411
    CORREC:  cpu time   31.7122: real time   31.7184
    CHARGE:  cpu time    0.0240: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time   63.3854: real time   63.3850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5258666E-03  (-0.2170226E-03)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3340775 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.74965777
  -exchange      EXHF   =       677.28011592
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.35646018    -2553.69847961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30784243
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91027435 eV

  energy without entropy =     -217.91027435  energy(sigma->0) =     -217.91027435
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.2412: real time   31.2343
    CORREC:  cpu time   31.6642: real time   31.6615
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   63.3304: real time   63.3220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170258E-03  (-0.9779891E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3339269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.83051289
  -exchange      EXHF   =       677.30302837
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.89318412    -2553.23512552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.25019481
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91049138 eV

  energy without entropy =     -217.91049138  energy(sigma->0) =     -217.91049138
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0125
    SETDIJ:  cpu time    0.3859: real time    0.3850
    TRIAL :  cpu time   31.2862: real time   31.2842
    CORREC:  cpu time   31.6882: real time   31.6813
    CHARGE:  cpu time    0.0250: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   63.3994: real time   63.3918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9773115E-04  (-0.5154143E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3337960 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.83067486
  -exchange      EXHF   =       677.30974440
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.62923983    -2552.97074388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.25728396
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91058911 eV

  energy without entropy =     -217.91058911  energy(sigma->0) =     -217.91058911
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3859: real time    0.3853
    TRIAL :  cpu time   31.3052: real time   31.3019
    CORREC:  cpu time   31.8202: real time   31.8122
    CHARGE:  cpu time    0.0240: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   63.5483: real time   63.5402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5152845E-04  (-0.2136423E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3337996 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.79669211
  -exchange      EXHF   =       677.30827467
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.73145214    -2553.07264119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29016349
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91064064 eV

  energy without entropy =     -217.91064064  energy(sigma->0) =     -217.91064064
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3839: real time    0.3853
    TRIAL :  cpu time   31.2802: real time   31.2773
    CORREC:  cpu time   31.7552: real time   31.7499
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   63.4604: real time   63.4539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2135473E-04  (-0.7828309E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3338285 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.79314390
  -exchange      EXHF   =       677.30972672
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.75564159    -2553.09681767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29519808
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91066199 eV

  energy without entropy =     -217.91066199  energy(sigma->0) =     -217.91066199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.3102: real time   31.3070
    CORREC:  cpu time   31.7442: real time   31.7357
    CHARGE:  cpu time    0.0240: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time   63.4793: real time   63.4688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7843496E-05  (-0.2966194E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3338390 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.79080995
  -exchange      EXHF   =       677.30976564
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.67481385    -2553.01602694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29754179
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91066984 eV

  energy without entropy =     -217.91066984  energy(sigma->0) =     -217.91066984
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.3192: real time   31.3187
    CORREC:  cpu time   31.7412: real time   31.7337
    CHARGE:  cpu time    0.0240: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   63.4843: real time   63.4790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2971148E-05  (-0.1281833E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3338299 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.78057425
  -exchange      EXHF   =       677.30769027
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.62945288    -2552.97067453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30569653
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91067281 eV

  energy without entropy =     -217.91067281  energy(sigma->0) =     -217.91067281
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0130: real time    0.0125
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   31.2652: real time   31.2633
    CORREC:  cpu time   31.7432: real time   31.7354
    CHARGE:  cpu time    0.0250: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time   63.4334: real time   63.4249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1276896E-05  (-0.5935453E-06)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3338200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.77263122
  -exchange      EXHF   =       677.30596104
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.59677250    -2552.93798199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31192376
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91067408 eV

  energy without entropy =     -217.91067408  energy(sigma->0) =     -217.91067408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3859: real time    0.3850
    TRIAL :  cpu time   31.3002: real time   31.2979
    CORREC:  cpu time   31.7742: real time   31.7664
    CHARGE:  cpu time    0.0240: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time   63.4983: real time   63.4905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5927541E-06  (-0.2798001E-06)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3338162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.77187996
  -exchange      EXHF   =       677.30564460
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.58190313    -2552.92311020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31236160
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91067468 eV

  energy without entropy =     -217.91067468  energy(sigma->0) =     -217.91067468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6648


 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 -87.0066       2 -87.0066       3 -87.0066       4 -87.0066       5 -79.9870
       6 -79.9870       7 -79.9870       8 -79.9870       9 -20.6713      10 -20.6714
      11 -20.6714      12 -20.6714      13 -17.8862      14 -17.8862      15 -17.8862
      16 -17.8862      17 -18.0770      18 -18.0770      19 -18.0770      20 -18.0770
      21 -18.0173      22 -18.0173      23 -18.0173      24 -18.0173
 
 
 
 E-fermi :  -7.5642     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.4262      2.00000
      2     -33.3720      2.00000
      3     -32.6562      2.00000
      4     -32.6128      2.00000
      5     -21.4156      2.00000
      6     -21.2220      2.00000
      7     -21.0349      2.00000
      8     -20.7685      2.00000
      9     -15.7104      2.00000
     10     -15.4124      2.00000
     11     -14.4795      2.00000
     12     -14.4785      2.00000
     13     -13.4143      2.00000
     14     -13.3341      2.00000
     15     -12.7272      2.00000
     16     -12.6526      2.00000
     17     -12.5922      2.00000
     18     -12.2783      2.00000
     19     -11.8716      2.00000
     20     -11.6555      2.00000
     21      -9.9943      2.00000
     22      -9.8869      2.00000
     23      -9.2065      2.00000
     24      -8.9262      2.00000
     25      -8.6971      2.00000
     26      -8.1061      2.00000
     27      -7.9919      2.00000
     28      -7.9005      2.00000
     29       8.0469      0.00000
     30       8.3175      0.00000
     31       8.9613      0.00000
     32       9.4668      0.00000
     33      10.5666      0.00000
     34      11.8945      0.00000
     35      12.3301      0.00000
     36      12.3578      0.00000
     37      12.3862      0.00000
     38      13.0679      0.00000
     39      13.5943      0.00000
     40      13.7990      0.00000
     41      13.8852      0.00000
     42      14.5541      0.00000
     43      14.5607      0.00000
     44      14.8365      0.00000
     45      15.5159      0.00000
     46      15.5906      0.00000
     47      15.7802      0.00000
     48      16.0787      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.4002      2.00000
      2     -33.3731      2.00000
      3     -32.6454      2.00000
      4     -32.6238      2.00000
      5     -21.3766      2.00000
      6     -21.2812      2.00000
      7     -21.1818      2.00000
      8     -21.0649      2.00000
      9     -15.5948      2.00000
     10     -15.4493      2.00000
     11     -14.3203      2.00000
     12     -14.1432      2.00000
     13     -13.4960      2.00000
     14     -13.3302      2.00000
     15     -13.1228      2.00000
     16     -12.7072      2.00000
     17     -12.3102      2.00000
     18     -12.0268      2.00000
     19     -11.9359      2.00000
     20     -11.8636      2.00000
     21      -9.9780      2.00000
     22      -9.8935      2.00000
     23      -8.7619      2.00000
     24      -8.6021      2.00000
     25      -8.5815      2.00000
     26      -8.1235      2.00000
     27      -8.0078      2.00000
     28      -7.8699      2.00000
     29       7.7174      0.00000
     30       8.3836      0.00000
     31       8.8364      0.00000
     32       9.7411      0.00000
     33      10.0322      0.00000
     34      10.6157      0.00000
     35      11.0696      0.00000
     36      12.1805      0.00000
     37      12.2809      0.00000
     38      12.4034      0.00000
     39      13.3992      0.00000
     40      13.7711      0.00000
     41      14.5082      0.00000
     42      14.7204      0.00000
     43      14.8244      0.00000
     44      14.9866      0.00000
     45      15.2304      0.00000
     46      15.5701      0.00000
     47      16.2683      0.00000
     48      16.5446      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.2295      2.00000
      2     -33.1950      2.00000
      3     -32.8370      2.00000
      4     -32.8228      2.00000
      5     -21.2272      2.00000
      6     -21.1725      2.00000
      7     -21.0904      2.00000
      8     -20.9026      2.00000
      9     -15.4674      2.00000
     10     -15.1826      2.00000
     11     -14.8659      2.00000
     12     -14.7658      2.00000
     13     -13.2889      2.00000
     14     -13.2708      2.00000
     15     -12.7350      2.00000
     16     -12.7134      2.00000
     17     -12.4894      2.00000
     18     -12.3392      2.00000
     19     -11.7654      2.00000
     20     -11.6521      2.00000
     21     -10.1562      2.00000
     22      -9.6776      2.00000
     23      -9.6247      2.00000
     24      -9.0207      2.00000
     25      -8.4537      2.00000
     26      -8.4431      2.00000
     27      -8.1078      2.00000
     28      -7.8067      2.00000
     29       8.8670      0.00000
     30       9.5549      0.00000
     31       9.5819      0.00000
     32      10.4999      0.00000
     33      11.0484      0.00000
     34      11.3106      0.00000
     35      11.6042      0.00000
     36      12.2716      0.00000
     37      12.6120      0.00000
     38      12.7504      0.00000
     39      13.1620      0.00000
     40      13.6572      0.00000
     41      13.7803      0.00000
     42      14.0577      0.00000
     43      14.3452      0.00000
     44      14.5679      0.00000
     45      14.9829      0.00000
     46      16.0362      0.00000
     47      16.1785      0.00000
     48      16.3078      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.2110      2.00000
      2     -33.1936      2.00000
      3     -32.8297      2.00000
      4     -32.8227      2.00000
      5     -21.2674      2.00000
      6     -21.2595      2.00000
      7     -21.2213      2.00000
      8     -21.1047      2.00000
      9     -15.3015      2.00000
     10     -15.1916      2.00000
     11     -14.5934      2.00000
     12     -14.5795      2.00000
     13     -13.4131      2.00000
     14     -13.3525      2.00000
     15     -13.1779      2.00000
     16     -12.8440      2.00000
     17     -12.2181      2.00000
     18     -12.0929      2.00000
     19     -11.8520      2.00000
     20     -11.8189      2.00000
     21      -9.8757      2.00000
     22      -9.7060      2.00000
     23      -9.1824      2.00000
     24      -9.0026      2.00000
     25      -8.3410      2.00000
     26      -8.2242      2.00000
     27      -8.0646      2.00000
     28      -7.8281      2.00000
     29       8.7872      0.00000
     30       9.4181      0.00000
     31       9.6010      0.00000
     32      10.2139      0.00000
     33      10.5604      0.00000
     34      10.7875      0.00000
     35      10.8241      0.00000
     36      11.4133      0.00000
     37      12.3299      0.00000
     38      12.5132      0.00000
     39      13.0152      0.00000
     40      13.5196      0.00000
     41      13.9762      0.00000
     42      14.4973      0.00000
     43      14.7866      0.00000
     44      15.0355      0.00000
     45      15.6261      0.00000
     46      16.2643      0.00000
     47      16.4474      0.00000
     48      16.7749      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.3997      2.00000
      2     -33.3997      2.00000
      3     -32.6339      2.00000
      4     -32.6339      2.00000
      5     -21.3503      2.00000
      6     -21.3503      2.00000
      7     -20.8695      2.00000
      8     -20.8695      2.00000
      9     -15.5732      2.00000
     10     -15.5732      2.00000
     11     -14.4605      2.00000
     12     -14.4605      2.00000
     13     -13.3622      2.00000
     14     -13.3622      2.00000
     15     -12.7487      2.00000
     16     -12.7487      2.00000
     17     -12.3881      2.00000
     18     -12.3881      2.00000
     19     -11.7860      2.00000
     20     -11.7860      2.00000
     21      -9.9284      2.00000
     22      -9.9284      2.00000
     23      -9.0951      2.00000
     24      -9.0951      2.00000
     25      -8.3653      2.00000
     26      -8.3653      2.00000
     27      -7.9484      2.00000
     28      -7.9484      2.00000
     29       8.2263      0.00000
     30       8.2263      0.00000
     31       9.2414      0.00000
     32       9.2414      0.00000
     33      11.0818      0.00000
     34      11.0818      0.00000
     35      12.3832      0.00000
     36      12.3832      0.00000
     37      12.7899      0.00000
     38      12.7899      0.00000
     39      13.3853      0.00000
     40      13.3853      0.00000
     41      13.9584      0.00000
     42      13.9584      0.00000
     43      14.1176      0.00000
     44      14.1176      0.00000
     45      16.2353      0.00000
     46      16.2394      0.00000
     47      16.3902      0.00000
     48      16.3936      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.3868      2.00000
      2     -33.3868      2.00000
      3     -32.6346      2.00000
      4     -32.6346      2.00000
      5     -21.3429      2.00000
      6     -21.3429      2.00000
      7     -21.1095      2.00000
      8     -21.1095      2.00000
      9     -15.5309      2.00000
     10     -15.5309      2.00000
     11     -14.2259      2.00000
     12     -14.2259      2.00000
     13     -13.4517      2.00000
     14     -13.4517      2.00000
     15     -12.8912      2.00000
     16     -12.8912      2.00000
     17     -12.1877      2.00000
     18     -12.1877      2.00000
     19     -11.8783      2.00000
     20     -11.8783      2.00000
     21      -9.9313      2.00000
     22      -9.9313      2.00000
     23      -8.7057      2.00000
     24      -8.7057      2.00000
     25      -8.3354      2.00000
     26      -8.3354      2.00000
     27      -7.9324      2.00000
     28      -7.9324      2.00000
     29       8.2501      0.00000
     30       8.2501      0.00000
     31       8.9719      0.00000
     32       8.9719      0.00000
     33      10.2352      0.00000
     34      10.2352      0.00000
     35      11.8102      0.00000
     36      11.8102      0.00000
     37      12.3448      0.00000
     38      12.3448      0.00000
     39      13.6152      0.00000
     40      13.6152      0.00000
     41      14.5182      0.00000
     42      14.5182      0.00000
     43      14.6438      0.00000
     44      14.6438      0.00000
     45      15.1842      0.00000
     46      15.1842      0.00000
     47      16.6149      0.00000
     48      16.6155      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.2127      2.00000
      2     -33.2127      2.00000
      3     -32.8296      2.00000
      4     -32.8296      2.00000
      5     -21.2188      2.00000
      6     -21.2188      2.00000
      7     -20.9785      2.00000
      8     -20.9785      2.00000
      9     -15.3406      2.00000
     10     -15.3406      2.00000
     11     -14.8013      2.00000
     12     -14.8013      2.00000
     13     -13.2978      2.00000
     14     -13.2978      2.00000
     15     -12.6925      2.00000
     16     -12.6925      2.00000
     17     -12.4082      2.00000
     18     -12.4082      2.00000
     19     -11.7326      2.00000
     20     -11.7326      2.00000
     21      -9.9962      2.00000
     22      -9.9962      2.00000
     23      -9.2686      2.00000
     24      -9.2686      2.00000
     25      -8.4643      2.00000
     26      -8.4643      2.00000
     27      -7.9148      2.00000
     28      -7.9148      2.00000
     29       9.2160      0.00000
     30       9.2160      0.00000
     31      10.1388      0.00000
     32      10.1388      0.00000
     33      11.0334      0.00000
     34      11.0334      0.00000
     35      11.9029      0.00000
     36      11.9029      0.00000
     37      12.5099      0.00000
     38      12.5099      0.00000
     39      13.1855      0.00000
     40      13.1855      0.00000
     41      14.1171      0.00000
     42      14.1171      0.00000
     43      14.6371      0.00000
     44      14.6372      0.00000
     45      15.3939      0.00000
     46      15.3940      0.00000
     47      16.4825      0.00000
     48      16.5036      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.2024      2.00000
      2     -33.2024      2.00000
      3     -32.8261      2.00000
      4     -32.8261      2.00000
      5     -21.2716      2.00000
      6     -21.2716      2.00000
      7     -21.1554      2.00000
      8     -21.1554      2.00000
      9     -15.2309      2.00000
     10     -15.2309      2.00000
     11     -14.6122      2.00000
     12     -14.6122      2.00000
     13     -13.3505      2.00000
     14     -13.3505      2.00000
     15     -13.0542      2.00000
     16     -13.0542      2.00000
     17     -12.1298      2.00000
     18     -12.1298      2.00000
     19     -11.8529      2.00000
     20     -11.8529      2.00000
     21      -9.7909      2.00000
     22      -9.7909      2.00000
     23      -9.0971      2.00000
     24      -9.0971      2.00000
     25      -8.2624      2.00000
     26      -8.2624      2.00000
     27      -7.9559      2.00000
     28      -7.9559      2.00000
     29       9.1886      0.00000
     30       9.1886      0.00000
     31      10.0141      0.00000
     32      10.0141      0.00000
     33      10.3868      0.00000
     34      10.3868      0.00000
     35      11.1264      0.00000
     36      11.1264      0.00000
     37      12.3262      0.00000
     38      12.3262      0.00000
     39      12.9981      0.00000
     40      12.9981      0.00000
     41      14.7453      0.00000
     42      14.7453      0.00000
     43      15.2267      0.00000
     44      15.2267      0.00000
     45      15.6139      0.00000
     46      15.6139      0.00000
     47      16.4110      0.00000
     48      16.4110      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
  9.926   0.011  -0.063  -0.001   0.007   0.013  -0.000   0.003
  0.011  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.063   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.706   0.000   0.000  -1.305  -0.001
  0.007   0.001   0.001   0.000  -3.707  -0.002  -0.001  -1.301
  0.013   0.002   0.001   0.000  -0.002  -3.710  -0.001   0.009
 -0.000   0.000   0.000  -1.305  -0.001  -0.001  28.022   0.000
  0.003  -0.001  -0.000  -0.001  -1.301   0.009   0.000  28.019
  0.006  -0.002  -0.000  -0.001   0.009  -1.287   0.001  -0.007
 -0.000  -0.000  -0.000   1.016   0.000   0.001 -19.389  -0.000
 -0.000   0.001   0.000   0.000   1.014  -0.005  -0.000 -19.386
 -0.000   0.003   0.000   0.001  -0.005   1.005  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.014  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.001   0.001   0.021
  0.005   0.001   0.001  -0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.401   0.005   0.443   0.020  -0.054  -0.129   0.000  -0.001  -0.004  -0.000   0.001   0.002   0.001  -0.002   0.004  -0.008
  0.005   0.001   0.002  -0.003   0.009   0.022  -0.000   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.443   0.002   0.141   0.005  -0.012  -0.037  -0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001  -0.002
  0.020  -0.003   0.005   1.142   0.007   0.020   0.059  -0.001   0.000   0.002  -0.001  -0.001  -0.008  -0.048   0.007  -0.008
 -0.054   0.009  -0.012   0.007   1.081  -0.142  -0.001   0.059  -0.003  -0.001   0.004   0.003  -0.008   0.007   0.001  -0.017
 -0.129   0.022  -0.037   0.020  -0.142   0.869   0.000  -0.003   0.056  -0.001   0.003   0.008  -0.003  -0.008  -0.012   0.042
  0.000  -0.000  -0.000   0.059  -0.001   0.000   0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001   0.001   0.000  -0.001   0.059  -0.003  -0.000   0.003   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.004   0.002  -0.000   0.000  -0.003   0.056  -0.000   0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.002  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001   0.004   0.003  -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  -0.001   0.003   0.008  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.008  -0.008  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001  -0.000   0.000
 -0.002  -0.000  -0.001  -0.048   0.007  -0.008  -0.002   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.004  -0.000   0.001   0.007   0.001  -0.012   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000
 -0.008   0.001  -0.002  -0.008  -0.017   0.042  -0.000  -0.000   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003
 -0.004   0.001  -0.001   0.002   0.045   0.011   0.000   0.002   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000   0.006   0.007   0.004   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.001   0.035  -0.004   0.007   0.002  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.010  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.001  -0.000   0.007   0.009  -0.038   0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002
 -0.003  -0.001  -0.001  -0.001  -0.036  -0.016  -0.000  -0.002  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000


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


    FORLOC:  cpu time    0.0040: real time    0.0040
    FORHF :  cpu time   46.9149: real time   46.9107
    FORNL :  cpu time    0.3369: real time    0.3370
    FORCOR:  cpu time    0.3989: real time    0.3975
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.931E+02 -.115E+02 0.419E+02   -.103E+03 0.121E+02 -.470E+02   0.723E+01 -.133E+01 0.296E+01
   -.931E+02 0.115E+02 0.419E+02   0.103E+03 -.121E+02 -.470E+02   -.723E+01 0.133E+01 0.296E+01
   -.931E+02 -.115E+02 -.419E+02   0.103E+03 0.121E+02 0.470E+02   -.723E+01 -.133E+01 -.296E+01
   0.931E+02 0.115E+02 -.419E+02   -.103E+03 -.121E+02 0.470E+02   0.723E+01 0.133E+01 -.296E+01
   -.830E+02 0.291E+02 -.288E+01   0.115E+03 -.638E+02 -.186E+01   -.241E+02 0.289E+02 0.489E+01
   0.830E+02 -.291E+02 -.288E+01   -.115E+03 0.638E+02 -.186E+01   0.241E+02 -.289E+02 0.489E+01
   0.830E+02 0.291E+02 0.288E+01   -.115E+03 -.638E+02 0.186E+01   0.241E+02 0.289E+02 -.489E+01
   -.830E+02 -.291E+02 0.288E+01   0.115E+03 0.638E+02 0.186E+01   -.241E+02 -.289E+02 -.489E+01
   -.195E+02 -.454E+02 -.320E+02   0.208E+02 0.498E+02 0.348E+02   -.196E+01 -.610E+01 -.397E+01
   0.195E+02 0.454E+02 -.320E+02   -.208E+02 -.498E+02 0.348E+02   0.196E+01 0.610E+01 -.397E+01
   0.195E+02 -.454E+02 0.320E+02   -.208E+02 0.498E+02 -.348E+02   0.196E+01 -.610E+01 0.397E+01
   -.195E+02 0.454E+02 0.320E+02   0.208E+02 -.498E+02 -.348E+02   -.196E+01 0.610E+01 0.397E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.948E+00 0.498E+01 0.330E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.948E+00 -.498E+01 0.330E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.948E+00 0.498E+01 -.330E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.948E+00 -.498E+01 -.330E+01
   0.399E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.468E+01 -.310E+00 -.445E+01
   -.399E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.468E+01 0.310E+00 -.445E+01
   -.399E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.468E+01 -.310E+00 0.445E+01
   0.399E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.468E+01 0.310E+00 0.445E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.354E-01 -.474E+01 0.420E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.354E-01 0.474E+01 0.420E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.354E-01 -.474E+01 -.420E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.354E-01 0.474E+01 -.420E+01
 -----------------------------------------------------------------------------------------------
   -.151E-03 -.389E-04 -.289E-03   0.284E-13 -.284E-13 0.355E-13   0.444E-14 0.266E-14 0.355E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.920939     -0.965381     -1.470620
      1.53639      2.28621      5.36903         0.920939      0.965381     -1.470620
      3.97279      0.03434      3.49807         0.920939     -0.965381      1.470620
      3.33641      4.60676      7.93162        -0.920939      0.965381      1.470620
      2.16840      2.20452      1.52603         5.892676     -3.858792      0.526268
      0.26800      2.43658      5.95958        -5.892676      3.858792      0.526268
      2.70440      4.52507      2.90752        -5.892676     -3.858792     -0.526268
      4.60480      0.11603      7.34107         5.892676      3.858792     -0.526268
      2.40716      3.03203      2.05362        -0.728351     -1.960994     -1.332202
      0.02924      1.60907      6.48717         0.728351      1.960994     -1.332202
      2.46564      0.71148      2.37993         0.728351     -1.960994      1.332202
      4.84356      3.92962      6.81348        -0.728351      1.960994      1.332202
      0.73287      1.45081      0.35202        -0.096436      0.311886      0.210581
      1.70353      3.19029      4.78557         0.096436     -0.311886      0.210581
      4.13993      3.77136      4.08153         0.096436      0.311886     -0.210581
      3.16927      0.86974      8.51508        -0.096436     -0.311886     -0.210581
      0.14082      2.42126      1.66879        -0.635104      0.344756      0.445864
      2.29558      2.21984      6.10234         0.635104     -0.344756      0.445864
      4.73198      0.10071      2.76476         0.635104      0.344756     -0.445864
      2.57722      4.54039      7.19831        -0.635104     -0.344756     -0.445864
      0.89513      3.16894      0.24385        -0.205189      0.509516     -0.003109
      1.54127      1.47216      4.67739         0.205189     -0.509516     -0.003109
      3.97767      0.84839      4.18970         0.205189      0.509516      0.003109
      3.33153      3.79271      8.62325        -0.205189     -0.509516      0.003109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000151     -0.000039     -0.000289


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -217.91067468 eV

  energy  without entropy=     -217.91067468  energy(sigma->0) =     -217.91067468
 


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


    POTLOK:  cpu time    0.3989: real time    0.4000


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


     LOOP+:  cpu time 1189.8391: real time 1191.7691
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    76129. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30965. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       1743. kBytes
   wavefun   :       8181. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1191.282
                            User time (sec):     1189.943
                          System time (sec):        1.339
                         Elapsed time (sec):     1193.289
  
                   Maximum memory used (kb):      128104.
                   Average memory used (kb):           0.
  
                          Minor page faults:        54247
                          Major page faults:            0
                 Voluntary context switches:         5761
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         1193.296735                                1   1
    2      rspher_all                            0.001247                              1   2
    3      brgrid                                0.000083                              1   2
    4      fft3d_mpi                             0.153577                            484   2
    5        fftbas_plan_mpi                       0.138317                          484   3
    6          dfftw_execute                         0.062149                       1452   4
    7          map_backward                          0.029692                        444   4
    8            map_gather                            0.008263                      222   5
    9            map_scatter                           0.007372                      222   5
   10          map_forward                           0.037006                        524   4
   11            map_gather                            0.008089                      299   5
   12            map_scatter                           0.010868                      299   5
   13      spher                                 0.026391                              1   2
   14      phase                                 0.020216                              9   2
   15      setdij_                               0.023904                             38   2
   16      proj                                  0.056197                              8   2
   17        proj1                                 0.056128                           24   3
   18      orthch                                0.017007                              1   2
   19        overl                                 0.000204                            8   3
   20        redis_proj                            0.003015                           24   3
   21        redis_pw                              0.008509                           16   3
   22        orth1                                 0.002128                           16   3
   23        lincom                                0.001815                            8   3
   24      redis_pw_over_bands                   0.000001                              1   2
   25      set_charge                            0.928779                             37   2
   26        soft_charge_sym                       0.835132                           37   3
   27          w1_copy                               0.011781                        592   4
   28          fftwav_mpi                            0.292300                        592   4
   29            fftwav                                0.291991                      592   5
   30              fft3d                                 0.255278                    592   6
   31          pw_charge                             0.092685                       1332   4
   32          fft3d_mpi                             0.337854                        777   4
   33            fft3d                                 0.319606                      740   5
   34            fftbas_plan_mpi                       0.011764                       37   5
   35              dfftw_execute                         0.004172                    111   6
   36              map_backward                          0.006645                     74   6
   37                map_gather                            0.002538                   74   7
   38                map_scatter                           0.000288                   74   7
   39        depsum_sym                            0.060186                           37   3
   40          w1_copy                               0.022436                        888   4
   41        fft3d_mpi                             0.013731                           37   3
   42          fftbas_plan_mpi                       0.013154                         37   4
   43            dfftw_execute                         0.004865                      111   5
   44            map_backward                          0.007077                       74   5
   45              map_gather                            0.001603                     37   6
   46              map_scatter                           0.001272                     37   6
   47      set_dd_paw                           14.224033                             37   2
   48        set_rsgf_all                          0.000018                           37   3
   49      edwav                               563.061622                             36   2
   50        phase                                 0.683468                          288   3
   51        fock_acc                            556.781855                          432   3
   52          w1_gather_glb                         3.154684                        432   4
   53            w1_copy                               0.040806                      432   5
   54            fftwav_mpi                            0.340616                      432   5
   55              fftwav                                0.340222                    432   6
   56                fft3d                                 0.209539                  432   7
   57          w1_copy                               0.255078                       6912   4
   58          fftwav_mpi                            4.400735                       6912   4
   59            fftwav                                4.395262                     6912   5
   60              fft3d                                 3.322638                   6912   6
   61          fock_charge_mu                      146.214881                      15552   4
   62            racc0mu_hf                           30.575072                    15552   5
   63          fft3d_mpi                           238.597393                     506304   4
   64            fft3d                               238.242848                   506304   5
   65          apply_gfac_exchange                  23.913537                     248832   4
   66          vhamil_trace                         50.687511                     248832   4
   67          rpromu_hf                            21.921341                      15552   4
   68          calc_dllmm_trans                     31.091154                     248832   4
   69          overl_fock                            3.813604                     248832   4
   70          m_sum                                 5.933505                        432   4
   71          overl1                                0.018476                        432   4
   72          vnlac0                                1.416933                        432   4
   73            gemm                                  1.139577                    10368   5
   74            work_mul_crexp                        0.263942                    10368   5
   75          fftext_mpi                            0.222922                        432   4
   76            fft3d_mpi                             0.207648                      432   5
   77              fft3d                                 0.207280                    432   6
   78        overl                                 0.020818                          720   3
   79        redis_proj                            0.113433                         3600   3
   80        redis_pw                              0.218788                         2160   3
   81        fftwav_mpi                            0.525940                          864   3
   82          fftwav                                0.525341                        864   4
   83            fft3d                                 0.395528                      864   5
   84        hamilt_local                          0.367891                          432   3
   85          vhamil                                0.137847                        432   4
   86          kinhamil                              0.229321                        432   4
   87            fftext_mpi                            0.216511                      432   5
   88              fft3d_mpi                             0.191045                    432   6
   89                fft3d                                 0.190661                  432   7
   90        orth1                                 0.043499                          432   3
   91        vnlac0                                1.334267                          432   3
   92          gemm                                  1.089538                      10368   4
   93          work_mul_crexp                        0.234309                      10368   4
   94        proj1                                 1.138619                          432   3
   95        eccp                                  0.182528                         1296   3
   96        w1_dscal                              0.022087                          432   3
   97        pdssyex_zheevx                        0.422459                          288   3
   98        lincom                                0.229002                          576   3
   99        orthch                                0.214245                           36   3
  100          overl                                 0.007960                        288   4
  101          redis_proj                            0.030563                        864   4
  102          orth1                                 0.082611                        576   4
  103          lincom                                0.058436                        288   4
  104        redis_pw_over_bands                   0.055902                           36   3
  105          redis_pw_all                          0.055875                         36   4
  106            redis_pw                              0.055665                      288   5
  107      eddiag                              562.874468                             18   2
  108        phase                                 0.351398                          144   3
  109        fock_acc                            562.237181                          432   3
  110          w1_gather_glb                         3.144076                        432   4
  111            w1_copy                               0.040001                      432   5
  112            fftwav_mpi                            0.345673                      432   5
  113              fftwav                                0.345193                    432   6
  114                fft3d                                 0.214417                  432   7
  115          w1_copy                               0.260032                       6912   4
  116          fftwav_mpi                            4.535464                       6912   4
  117            fftwav                                4.530463                     6912   5
  118              fft3d                                 3.415531                   6912   6
  119          fock_charge_mu                      150.436357                      15552   4
  120            racc0mu_hf                           30.383959                    15552   5
  121          fft3d_mpi                           239.190437                     506304   4
  122            fft3d                               238.860699                   506304   5
  123          apply_gfac_exchange                  23.799495                     248832   4
  124          vhamil_trace                         52.076199                     248832   4
  125          rpromu_hf                            21.690414                      15552   4
  126          calc_dllmm_trans                     30.956101                     248832   4
  127          overl_fock                            3.839997                     248832   4
  128          m_sum                                 5.544219                        432   4
  129          overl1                                0.018836                        432   4
  130          vnlac0                                1.414957                        432   4
  131            gemm                                  1.140282                    10368   5
  132            work_mul_crexp                        0.261622                    10368   5
  133          fftext_mpi                            0.224158                        432   4
  134            fft3d_mpi                             0.208566                      432   5
  135              fft3d                                 0.208215                    432   6
  136        fftwav_mpi                            0.210979                          432   3
  137          fftwav                                0.210788                        432   4
  138            fft3d                                 0.185240                      432   5
  139        eccp                                  0.041639                          432   3
  140        w1_dot                                0.006760                          432   3
  141      force_and_stress                     47.652399                              1   2
  142        forloc                                0.003998                            1   3
  143        rspher_all                            0.005641                            3   3
  144        phase                                 0.019278                            8   3
  145        projxyz                               0.242397                            8   3
  146          phase                                 0.000000                          8   4
  147        w1_copy                               0.012496                          408   3
  148        fftwav_mpi                            0.250047                          408   3
  149          fftwav                                0.249671                        408   4
  150            fft3d                                 0.196351                      408   5
  151        fft3d_mpi                            13.179592                        28139   3
  152          fft3d                                13.149799                      28128   4
  153          fftbas_plan_mpi                       0.003517                         11   4
  154            dfftw_execute                         0.001466                       33   5
  155            map_backward                          0.001000                       12   5
  156              map_gather                            0.000225                      6   6
  157              map_scatter                           0.000200                      6   6
  158            map_forward                           0.000817                       10   5
  159              map_gather                            0.000226                      5   6
  160              map_scatter                           0.000202                      5   6
  161        apply_gfac                            1.135377                        13824   3
  162        rpro1_hf                             10.958371                        55296   3
  163        calc_dllmm_trans                      8.554397                        55296   3
  164        eccp_nl_fock                          1.490260                       995328   3
  165        fornl                                 0.333460                            1   3
  166          phase                                 0.019268                          8   4
  167        fordep                                0.003128                            1   3
  168          setdij_                               0.003041                          6   4
  169        setdij_                               0.000507                            1   3
  170        set_dd_paw                            0.384399                            1   3
  171          set_rsgf_all                          0.000000                          1   4
  172        forhar                                0.001395                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 499.373630     1059756
 fock_charge_mu                        235.692206       31104
 vhamil_trace                          102.763710      497664
 calc_dllmm_trans                       70.601652      552960
 racc0mu_hf                             60.959031       31104
 fock_acc                               50.246541         864
 apply_gfac_exchange                    47.713032      497664
 rpromu_hf                              43.611755       31104
 set_dd_paw                             14.608414          38
 m_sum                                  11.477724         864
 force_and_stress                       11.077656           1
 rpro1_hf                               10.958371       55296
 overl_fock                              7.653602      497664
 w1_gather_glb                           5.531665         864
 total_time                              4.256810           1
 gemm                                    3.369397       31104
 fftwav                                  2.694409       16984
 eccp_nl_fock                            1.490260      995328
 proj1                                   1.194747         456
 apply_gfac                              1.135377       13824
 phase                                   1.093628         465
 work_mul_crexp                          0.759873       31104
 fft3d_mpi                               0.733984     1043341
 edwav                                   0.706821          36
 w1_copy                                 0.642631       16576
 pdssyex_zheevx                          0.422459         288
 fornl                                   0.314192           1
 lincom                                  0.289252         872
 redis_pw                                0.282961        2464
 projxyz                                 0.242397           8
 eccp                                    0.224167        1728
 redis_proj                              0.147011        4488
 vhamil                                  0.137847         432
 orth1                                   0.128237        1024
 soft_charge_sym                         0.100511          37
 pw_charge                               0.092685        1332
 dfftw_execute                           0.072653        1707
 fftext_mpi                              0.056331        1296
 depsum_sym                              0.037750          37
 overl1                                  0.037312         864
 vnlac0                                  0.036886        1296
 orthch                                  0.036011          37
 overl                                   0.028983        1016
 setdij_                                 0.027452          45
 eddiag                                  0.026511          18
 spher                                   0.026391           1
 map_backward                            0.022653         604
 w1_dscal                                0.022087         432
 map_gather                              0.020945         643
 map_scatter                             0.020202         643
 set_charge                              0.019730          37
 map_forward                             0.018438         534
 fftwav_mpi                              0.012822       16984
 kinhamil                                0.012810         432
 fftbas_plan_mpi                         0.011862         569
 rspher_all                              0.006888           4
 w1_dot                                  0.006760         432
 forloc                                  0.003998           1
 forhar                                  0.001395           1
 hamilt_local                            0.000722         432
 redis_pw_all                            0.000211          36
 fordep                                  0.000087           1
 brgrid                                  0.000083           1
 proj                                    0.000069           8
 redis_pw_over_bands                     0.000028          37
 set_rsgf_all                            0.000018          38
 ---------------------------------------------------------------
  summed up times    1193.29673480988     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           1193.296735           1
 fock_acc                             1119.019036         864
 edwav                                 563.061622          36
 eddiag                                562.874468          18
 fft3d                                 499.373630     1059756
 fft3d_mpi                             492.079844     1043341
 fock_charge_mu                        296.651237       31104
 vhamil_trace                          102.763710      497664
 calc_dllmm_trans                       70.601652      552960
 racc0mu_hf                             60.959031       31104
 apply_gfac_exchange                    47.713032      497664
 force_and_stress                       47.652399           1
 rpromu_hf                              43.611755       31104
 set_dd_paw                             14.608432          38
 m_sum                                  11.477724         864
 rpro1_hf                               10.958371       55296
 fftwav_mpi                             10.901753       16984
 fftwav                                 10.888931       16984
 overl_fock                              7.653602      497664
 w1_gather_glb                           6.298761         864
 vnlac0                                  4.166156        1296
 gemm                                    3.369397       31104
 eccp_nl_fock                            1.490260      995328
 proj1                                   1.194747         456
 apply_gfac                              1.135377       13824
 phase                                   1.093628         465
 set_charge                              0.928779          37
 soft_charge_sym                         0.835132          37
 work_mul_crexp                          0.759873       31104
 fftext_mpi                              0.663590        1296
 w1_copy                                 0.642631       16576
 pdssyex_zheevx                          0.422459         288
 hamilt_local                            0.367891         432
 fornl                                   0.333460           1
 lincom                                  0.289252         872
 redis_pw                                0.282961        2464
 projxyz                                 0.242397           8
 orthch                                  0.231252          37
 kinhamil                                0.229321         432
 eccp                                    0.224167        1728
 fftbas_plan_mpi                         0.166752         569
 redis_proj                              0.147011        4488
 vhamil                                  0.137847         432
 orth1                                   0.128237        1024
 pw_charge                               0.092685        1332
 dfftw_execute                           0.072653        1707
 depsum_sym                              0.060186          37
 proj                                    0.056197           8
 redis_pw_over_bands                     0.055903          37
 redis_pw_all                            0.055875          36
 map_backward                            0.044415         604
 map_forward                             0.037823         534
 overl1                                  0.037312         864
 overl                                   0.028983        1016
 setdij_                                 0.027452          45
 spher                                   0.026391           1
 w1_dscal                                0.022087         432
 map_gather                              0.020945         643
 map_scatter                             0.020202         643
 rspher_all                              0.006888           4
 w1_dot                                  0.006760         432
 forloc                                  0.003998           1
 fordep                                  0.003128           1
 forhar                                  0.001395           1
 brgrid                                  0.000083           1
 set_rsgf_all                            0.000018          38
 ---------------------------------------------------------------
 
Profiling took   1.060279  0.549868  0.003836  0.003792 seconds
Profiling took   0.824014 seconds
