 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:23:11
 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=    0.0305 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1896 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0076 (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 =  57600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1928
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   60
   dimension x,y,z NGXF=    64 NGYF=   60 NGZF=  120
   support grid    NGXF=    64 NGYF=   60 NGZF=  120
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.92, 10.75, 11.25 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.83, 21.49, 22.50 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   57
 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  =  700.0 eV  51.45 Ry    7.17 a.u.  10.51 10.01 19.13*2*pi/ulx,y,z
   ENINI  =  700.0     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  :      700.00
  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  :      700.00
  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:    8435
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    8415
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    8428
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    8434
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:    8446
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:    8394
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:    8452
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:    8438

 maximum and minimum number of plane-waves per node :      8452     8394

 maximum number of plane-waves:      8452
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   19
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -19

 WARNING: aliasing errors must be expected set NGX to  42 to avoid them
 WARNING: aliasing errors must be expected set NGY to  42 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  78 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   2800.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   2800.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   2800.0
 Maximum index for augmentation-charges in exchange          410
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    87165. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39002. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       1720. kBytes
   wavefun   :      10191. kBytes
 
     INWAV:  cpu time    0.1770: real time    0.1769
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 39
  (NGX  = 64   NGY  = 60   NGZ  =120)
  gives a total of  17199 points

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


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


 Maximum index for augmentation-charges          168 (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    0.0010: real time    0.0017


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


    POTLOK:  cpu time    0.0170: real time    0.0174
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   38.6231: real time   38.8381
    CORREC:  cpu time   38.9991: real time   38.9990
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.0601: real time   78.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167653E+03  (-0.1576212E+01)
 number of electron      55.9999990 magnetization 
 augmentation part        0.3686568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.44290944
  -exchange      EXHF   =       670.44400640
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2581.92548264    -2584.58531685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.54740167
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -216.76532648 eV

  energy without entropy =     -216.76532648  energy(sigma->0) =     -216.76532648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0153
    SETDIJ:  cpu time    0.3859: real time    0.3847
    TRIAL :  cpu time   38.8371: real time   38.8398
    CORREC:  cpu time   39.0081: real time   38.9995
    CHARGE:  cpu time    0.0310: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time   78.2791: real time   78.2750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585120E+01  (-0.4423234E+00)
 number of electron      55.9999990 magnetization 
 augmentation part        0.3960499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1215.20930905
  -exchange      EXHF   =       671.52436101
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2426.10159149    -2428.50226004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -907.70564254
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -218.35044669 eV

  energy without entropy =     -218.35044669  energy(sigma->0) =     -218.35044669
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0152
    SETDIJ:  cpu time    0.3859: real time    0.3847
    TRIAL :  cpu time   38.8261: real time   38.8219
    CORREC:  cpu time   38.9271: real time   38.9231
    CHARGE:  cpu time    0.0310: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time   78.1881: real time   78.1809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4413395E+00  (-0.2638327E+00)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4178694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1220.69387261
  -exchange      EXHF   =       673.50610196
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2582.98245277    -2585.45601199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -904.57126880
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -218.79178623 eV

  energy without entropy =     -218.79178623  energy(sigma->0) =     -218.79178623
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3829: real time    0.3848
    TRIAL :  cpu time   38.8161: real time   38.8072
    CORREC:  cpu time   38.9421: real time   38.9405
    CHARGE:  cpu time    0.0320: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.1911: real time   78.1824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2721087E+00  (-0.5869372E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4223269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.88741800
  -exchange      EXHF   =       676.24954372
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.30878662    -2545.83582414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.33979554
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.06389490 eV

  energy without entropy =     -219.06389490  energy(sigma->0) =     -219.06389490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0153
    SETDIJ:  cpu time    0.3859: real time    0.3848
    TRIAL :  cpu time   38.8371: real time   38.8362
    CORREC:  cpu time   38.9351: real time   38.9266
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2071: real time   78.1991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5874612E-01  (-0.3769408E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4296852 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.09742853
  -exchange      EXHF   =       676.47955666
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2523.09508968    -2525.62781851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.41285275
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.12264102 eV

  energy without entropy =     -219.12264102  energy(sigma->0) =     -219.12264102
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3859: real time    0.3848
    TRIAL :  cpu time   38.8201: real time   38.8163
    CORREC:  cpu time   38.9751: real time   38.9804
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2281: real time   78.8372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3789905E-01  (-0.1651981E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4281729 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.92289146
  -exchange      EXHF   =       676.56404364
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2542.67665715    -2545.22112520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.69803664
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.16054007 eV

  energy without entropy =     -219.16054007  energy(sigma->0) =     -219.16054007
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0152
    SETDIJ:  cpu time    0.3849: real time    0.3847
    TRIAL :  cpu time   38.8261: real time   38.8168
    CORREC:  cpu time   38.9391: real time   38.9368
    CHARGE:  cpu time    0.0320: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time   78.1991: real time   78.1893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1658744E-01  (-0.6562749E-02)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4289514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.34288162
  -exchange      EXHF   =       677.18340570
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2539.96689817    -2542.51319622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.91216599
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.17712752 eV

  energy without entropy =     -219.17712752  energy(sigma->0) =     -219.17712752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3847
    TRIAL :  cpu time   38.8021: real time   38.7964
    CORREC:  cpu time   38.9641: real time   38.9573
    CHARGE:  cpu time    0.0320: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time   78.2011: real time   78.1899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6561714E-02  (-0.2577219E-02)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4297607 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.36016918
  -exchange      EXHF   =       677.46361234
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2542.87606830    -2545.42682970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.17718344
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18368923 eV

  energy without entropy =     -219.18368923  energy(sigma->0) =     -219.18368923
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0152
    SETDIJ:  cpu time    0.3839: real time    0.3847
    TRIAL :  cpu time   38.8001: real time   38.7990
    CORREC:  cpu time   38.9331: real time   38.9286
    CHARGE:  cpu time    0.0320: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.1681: real time   80.3013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2576621E-02  (-0.9547826E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4303181 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.00455263
  -exchange      EXHF   =       677.42955683
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.25047929    -2546.80293512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.49962666
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18626585 eV

  energy without entropy =     -219.18626585  energy(sigma->0) =     -219.18626585
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0153
    SETDIJ:  cpu time    0.3839: real time    0.3847
    TRIAL :  cpu time   38.7891: real time   38.7829
    CORREC:  cpu time   38.9431: real time   38.9426
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.1661: real time   78.1617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9547681E-03  (-0.4959120E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4308884 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.86372835
  -exchange      EXHF   =       677.41337703
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.70710623    -2546.26039222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.62439574
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18722062 eV

  energy without entropy =     -219.18722062  energy(sigma->0) =     -219.18722062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3847
    TRIAL :  cpu time   38.8091: real time   38.8005
    CORREC:  cpu time   38.9171: real time   38.9133
    CHARGE:  cpu time    0.0320: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.1621: real time   78.1496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4959549E-03  (-0.1693446E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4310437 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.00356889
  -exchange      EXHF   =       677.44562492
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.19933201    -2545.75359737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.51631967
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18771658 eV

  energy without entropy =     -219.18771658  energy(sigma->0) =     -219.18771658
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3848
    TRIAL :  cpu time   38.7991: real time   38.7953
    CORREC:  cpu time   38.9151: real time   38.9021
    CHARGE:  cpu time    0.0320: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.1481: real time   78.1333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1693375E-03  (-0.9043159E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309158 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.07101963
  -exchange      EXHF   =       677.46174005
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.96953465    -2546.52407302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.46488040
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18788591 eV

  energy without entropy =     -219.18788591  energy(sigma->0) =     -219.18788591
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3848
    TRIAL :  cpu time   38.8231: real time   38.8180
    CORREC:  cpu time   38.9721: real time   38.9728
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2301: real time   78.2267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9047374E-04  (-0.4921246E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307841 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.05222543
  -exchange      EXHF   =       677.46267792
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.36402815    -2546.91828412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.48498533
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18797639 eV

  energy without entropy =     -219.18797639  energy(sigma->0) =     -219.18797639
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3847
    TRIAL :  cpu time   38.8301: real time   38.8211
    CORREC:  cpu time   39.0201: real time   39.0144
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2851: real time   78.2716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4921399E-04  (-0.2741123E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4308905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.02295222
  -exchange      EXHF   =       677.46137143
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.05550654    -2546.60947502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.51328875
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18802560 eV

  energy without entropy =     -219.18802560  energy(sigma->0) =     -219.18802560
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3839: real time    0.3848
    TRIAL :  cpu time   38.8291: real time   38.8234
    CORREC:  cpu time   38.9431: real time   38.9344
    CHARGE:  cpu time    0.0320: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2061: real time   78.1942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2736077E-04  (-0.1148269E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4310048 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.01942435
  -exchange      EXHF   =       677.46288853
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.14631155    -2546.70044940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.51819173
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18805296 eV

  energy without entropy =     -219.18805296  energy(sigma->0) =     -219.18805296
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0152
    SETDIJ:  cpu time    0.3849: real time    0.3850
    TRIAL :  cpu time   38.7801: real time   38.7745
    CORREC:  cpu time   38.9371: real time   38.9328
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.1501: real time   78.1436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147997E-04  (-0.4769442E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4310009 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.01449487
  -exchange      EXHF   =       677.46262642
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.34921243    -2546.90352005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.52270080
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18806444 eV

  energy without entropy =     -219.18806444  energy(sigma->0) =     -219.18806444
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3848
    TRIAL :  cpu time   38.8301: real time   38.8192
    CORREC:  cpu time   38.9541: real time   38.9489
    CHARGE:  cpu time    0.0320: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2181: real time   78.2050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4768622E-05  (-0.2121431E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.00065336
  -exchange      EXHF   =       677.46044456
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.26859891    -2546.82284794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.53442381
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18806921 eV

  energy without entropy =     -219.18806921  energy(sigma->0) =     -219.18806921
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3848
    TRIAL :  cpu time   38.8351: real time   38.8293
    CORREC:  cpu time   38.9521: real time   38.9413
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2211: real time   78.2070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2119478E-05  (-0.1084903E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99166590
  -exchange      EXHF   =       677.45892109
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.18244292    -2546.73660841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54197347
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18807133 eV

  energy without entropy =     -219.18807133  energy(sigma->0) =     -219.18807133
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3849
    TRIAL :  cpu time   38.7801: real time   38.7781
    CORREC:  cpu time   38.9691: real time   38.9637
    CHARGE:  cpu time    0.0320: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time   78.1831: real time   78.1769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1075765E-05  (-0.5526221E-06)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99041265
  -exchange      EXHF   =       677.45856678
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.19941510    -2546.75355608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54289800
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18807241 eV

  energy without entropy =     -219.18807241  energy(sigma->0) =     -219.18807241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0150: real time    0.0152
    SETDIJ:  cpu time    0.3859: real time    0.3848
    TRIAL :  cpu time   38.8461: real time   38.8382
    CORREC:  cpu time   39.0171: real time   39.0185
    CHARGE:  cpu time    0.0310: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time   78.2981: real time   78.2936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5506793E-06  (-0.2755935E-06)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4309444 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.99149085
  -exchange      EXHF   =       677.45857233
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.22936918    -2546.78350634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54182971
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18807296 eV

  energy without entropy =     -219.18807296  energy(sigma->0) =     -219.18807296
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6502


 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 -86.9261       2 -86.9261       3 -86.9261       4 -86.9261       5 -79.5498
       6 -79.5498       7 -79.5498       8 -79.5498       9 -20.6657      10 -20.6657
      11 -20.6657      12 -20.6657      13 -17.8751      14 -17.8751      15 -17.8751
      16 -17.8751      17 -18.0704      18 -18.0704      19 -18.0704      20 -18.0704
      21 -18.0109      22 -18.0109      23 -18.0109      24 -18.0109
 
 
 
 E-fermi :  -7.6755     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2983      2.00000
      2     -33.2428      2.00000
      3     -32.5236      2.00000
      4     -32.4792      2.00000
      5     -21.3997      2.00000
      6     -21.2094      2.00000
      7     -21.0168      2.00000
      8     -20.7520      2.00000
      9     -15.7339      2.00000
     10     -15.4368      2.00000
     11     -14.5042      2.00000
     12     -14.4986      2.00000
     13     -13.4401      2.00000
     14     -13.3609      2.00000
     15     -12.7515      2.00000
     16     -12.6815      2.00000
     17     -12.6199      2.00000
     18     -12.3155      2.00000
     19     -11.9187      2.00000
     20     -11.6916      2.00000
     21     -10.0268      2.00000
     22      -9.9106      2.00000
     23      -9.2487      2.00000
     24      -8.9708      2.00000
     25      -8.7329      2.00000
     26      -8.1474      2.00000
     27      -8.0479      2.00000
     28      -7.9488      2.00000
     29       8.0469      0.00000
     30       8.3228      0.00000
     31       8.9546      0.00000
     32       9.4599      0.00000
     33      10.5513      0.00000
     34      11.8934      0.00000
     35      12.3094      0.00000
     36      12.3467      0.00000
     37      12.3837      0.00000
     38      13.0607      0.00000
     39      13.5897      0.00000
     40      13.7889      0.00000
     41      13.8676      0.00000
     42      14.5453      0.00000
     43      14.5537      0.00000
     44      14.8257      0.00000
     45      15.4920      0.00000
     46      15.5781      0.00000
     47      15.7792      0.00000
     48      16.2428      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2717      2.00000
      2     -33.2437      2.00000
      3     -32.5125      2.00000
      4     -32.4906      2.00000
      5     -21.3627      2.00000
      6     -21.2676      2.00000
      7     -21.1648      2.00000
      8     -21.0487      2.00000
      9     -15.6228      2.00000
     10     -15.4773      2.00000
     11     -14.3477      2.00000
     12     -14.1736      2.00000
     13     -13.5205      2.00000
     14     -13.3577      2.00000
     15     -13.1539      2.00000
     16     -12.7356      2.00000
     17     -12.3478      2.00000
     18     -12.0629      2.00000
     19     -11.9672      2.00000
     20     -11.9052      2.00000
     21     -10.0087      2.00000
     22      -9.9224      2.00000
     23      -8.7995      2.00000
     24      -8.6512      2.00000
     25      -8.6225      2.00000
     26      -8.1766      2.00000
     27      -8.0607      2.00000
     28      -7.9206      2.00000
     29       7.7240      0.00000
     30       8.3951      0.00000
     31       8.8282      0.00000
     32       9.7317      0.00000
     33      10.0312      0.00000
     34      10.6135      0.00000
     35      11.0618      0.00000
     36      12.1726      0.00000
     37      12.2713      0.00000
     38      12.3979      0.00000
     39      13.3904      0.00000
     40      13.7591      0.00000
     41      14.4967      0.00000
     42      14.7112      0.00000
     43      14.7999      0.00000
     44      14.9775      0.00000
     45      15.2179      0.00000
     46      15.5686      0.00000
     47      16.1607      0.00000
     48      16.3756      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.1002      2.00000
      2     -33.0649      2.00000
      3     -32.7052      2.00000
      4     -32.6908      2.00000
      5     -21.2123      2.00000
      6     -21.1594      2.00000
      7     -21.0747      2.00000
      8     -20.8867      2.00000
      9     -15.4903      2.00000
     10     -15.2058      2.00000
     11     -14.8879      2.00000
     12     -14.7906      2.00000
     13     -13.3167      2.00000
     14     -13.3001      2.00000
     15     -12.7655      2.00000
     16     -12.7368      2.00000
     17     -12.5245      2.00000
     18     -12.3750      2.00000
     19     -11.8055      2.00000
     20     -11.6884      2.00000
     21     -10.1836      2.00000
     22      -9.7099      2.00000
     23      -9.6564      2.00000
     24      -9.0588      2.00000
     25      -8.4964      2.00000
     26      -8.4872      2.00000
     27      -8.1651      2.00000
     28      -7.8584      2.00000
     29       8.8643      0.00000
     30       9.5554      0.00000
     31       9.5746      0.00000
     32      10.4881      0.00000
     33      11.0339      0.00000
     34      11.2974      0.00000
     35      11.5897      0.00000
     36      12.2578      0.00000
     37      12.6036      0.00000
     38      12.7414      0.00000
     39      13.1524      0.00000
     40      13.6472      0.00000
     41      13.7788      0.00000
     42      14.0561      0.00000
     43      14.3387      0.00000
     44      14.5784      0.00000
     45      14.9715      0.00000
     46      16.0190      0.00000
     47      16.0778      0.00000
     48      16.3042      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0814      2.00000
      2     -33.0637      2.00000
      3     -32.6978      2.00000
      4     -32.6907      2.00000
      5     -21.2536      2.00000
      6     -21.2453      2.00000
      7     -21.2065      2.00000
      8     -21.0894      2.00000
      9     -15.3301      2.00000
     10     -15.2173      2.00000
     11     -14.6195      2.00000
     12     -14.6032      2.00000
     13     -13.4400      2.00000
     14     -13.3780      2.00000
     15     -13.2071      2.00000
     16     -12.8722      2.00000
     17     -12.2560      2.00000
     18     -12.1315      2.00000
     19     -11.8916      2.00000
     20     -11.8592      2.00000
     21      -9.9061      2.00000
     22      -9.7394      2.00000
     23      -9.2181      2.00000
     24      -9.0378      2.00000
     25      -8.3909      2.00000
     26      -8.2777      2.00000
     27      -8.1196      2.00000
     28      -7.8833      2.00000
     29       8.7882      0.00000
     30       9.4229      0.00000
     31       9.5952      0.00000
     32      10.2137      0.00000
     33      10.5575      0.00000
     34      10.7769      0.00000
     35      10.8135      0.00000
     36      11.4008      0.00000
     37      12.3230      0.00000
     38      12.5036      0.00000
     39      13.0031      0.00000
     40      13.5049      0.00000
     41      13.9702      0.00000
     42      14.4923      0.00000
     43      14.7793      0.00000
     44      15.0238      0.00000
     45      15.6009      0.00000
     46      16.2476      0.00000
     47      16.4093      0.00000
     48      16.7460      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2714      2.00000
      2     -33.2714      2.00000
      3     -32.5006      2.00000
      4     -32.5006      2.00000
      5     -21.3363      2.00000
      6     -21.3363      2.00000
      7     -20.8523      2.00000
      8     -20.8523      2.00000
      9     -15.5992      2.00000
     10     -15.5992      2.00000
     11     -14.4873      2.00000
     12     -14.4873      2.00000
     13     -13.3882      2.00000
     14     -13.3882      2.00000
     15     -12.7729      2.00000
     16     -12.7729      2.00000
     17     -12.4210      2.00000
     18     -12.4210      2.00000
     19     -11.8253      2.00000
     20     -11.8253      2.00000
     21      -9.9572      2.00000
     22      -9.9572      2.00000
     23      -9.1396      2.00000
     24      -9.1396      2.00000
     25      -8.4066      2.00000
     26      -8.4066      2.00000
     27      -8.0021      2.00000
     28      -8.0021      2.00000
     29       8.2277      0.00000
     30       8.2277      0.00000
     31       9.2339      0.00000
     32       9.2339      0.00000
     33      11.0716      0.00000
     34      11.0716      0.00000
     35      12.3776      0.00000
     36      12.3776      0.00000
     37      12.7801      0.00000
     38      12.7801      0.00000
     39      13.3788      0.00000
     40      13.3788      0.00000
     41      13.9475      0.00000
     42      13.9475      0.00000
     43      14.1085      0.00000
     44      14.1085      0.00000
     45      16.1077      0.00000
     46      16.1114      0.00000
     47      16.3517      0.00000
     48      16.3525      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2578      2.00000
      2     -33.2578      2.00000
      3     -32.5013      2.00000
      4     -32.5013      2.00000
      5     -21.3287      2.00000
      6     -21.3287      2.00000
      7     -21.0928      2.00000
      8     -21.0928      2.00000
      9     -15.5544      2.00000
     10     -15.5544      2.00000
     11     -14.2526      2.00000
     12     -14.2526      2.00000
     13     -13.4764      2.00000
     14     -13.4764      2.00000
     15     -12.9170      2.00000
     16     -12.9170      2.00000
     17     -12.2252      2.00000
     18     -12.2252      2.00000
     19     -11.9158      2.00000
     20     -11.9158      2.00000
     21      -9.9582      2.00000
     22      -9.9582      2.00000
     23      -8.7472      2.00000
     24      -8.7472      2.00000
     25      -8.3839      2.00000
     26      -8.3839      2.00000
     27      -7.9843      2.00000
     28      -7.9843      2.00000
     29       8.2546      0.00000
     30       8.2546      0.00000
     31       8.9722      0.00000
     32       8.9722      0.00000
     33      10.2295      0.00000
     34      10.2295      0.00000
     35      11.7995      0.00000
     36      11.7995      0.00000
     37      12.3366      0.00000
     38      12.3366      0.00000
     39      13.6114      0.00000
     40      13.6114      0.00000
     41      14.5081      0.00000
     42      14.5081      0.00000
     43      14.6330      0.00000
     44      14.6330      0.00000
     45      15.1768      0.00000
     46      15.1768      0.00000
     47      16.6059      0.00000
     48      16.6076      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0831      2.00000
      2     -33.0831      2.00000
      3     -32.6975      2.00000
      4     -32.6975      2.00000
      5     -21.2041      2.00000
      6     -21.2041      2.00000
      7     -20.9629      2.00000
      8     -20.9629      2.00000
      9     -15.3642      2.00000
     10     -15.3642      2.00000
     11     -14.8259      2.00000
     12     -14.8259      2.00000
     13     -13.3256      2.00000
     14     -13.3256      2.00000
     15     -12.7210      2.00000
     16     -12.7210      2.00000
     17     -12.4421      2.00000
     18     -12.4421      2.00000
     19     -11.7721      2.00000
     20     -11.7721      2.00000
     21     -10.0247      2.00000
     22     -10.0247      2.00000
     23      -9.3019      2.00000
     24      -9.3019      2.00000
     25      -8.5125      2.00000
     26      -8.5125      2.00000
     27      -7.9666      2.00000
     28      -7.9666      2.00000
     29       9.2133      0.00000
     30       9.2133      0.00000
     31      10.1290      0.00000
     32      10.1290      0.00000
     33      11.0249      0.00000
     34      11.0249      0.00000
     35      11.8874      0.00000
     36      11.8874      0.00000
     37      12.4995      0.00000
     38      12.4995      0.00000
     39      13.1780      0.00000
     40      13.1780      0.00000
     41      14.1126      0.00000
     42      14.1126      0.00000
     43      14.6355      0.00000
     44      14.6356      0.00000
     45      15.3871      0.00000
     46      15.3872      0.00000
     47      16.4453      0.00000
     48      16.4601      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0726      2.00000
      2     -33.0726      2.00000
      3     -32.6941      2.00000
      4     -32.6941      2.00000
      5     -21.2573      2.00000
      6     -21.2573      2.00000
      7     -21.1405      2.00000
      8     -21.1405      2.00000
      9     -15.2572      2.00000
     10     -15.2572      2.00000
     11     -14.6366      2.00000
     12     -14.6366      2.00000
     13     -13.3779      2.00000
     14     -13.3779      2.00000
     15     -13.0812      2.00000
     16     -13.0812      2.00000
     17     -12.1665      2.00000
     18     -12.1665      2.00000
     19     -11.8904      2.00000
     20     -11.8904      2.00000
     21      -9.8229      2.00000
     22      -9.8229      2.00000
     23      -9.1320      2.00000
     24      -9.1320      2.00000
     25      -8.3150      2.00000
     26      -8.3150      2.00000
     27      -8.0102      2.00000
     28      -8.0102      2.00000
     29       9.1915      0.00000
     30       9.1915      0.00000
     31      10.0112      0.00000
     32      10.0112      0.00000
     33      10.3785      0.00000
     34      10.3785      0.00000
     35      11.1175      0.00000
     36      11.1175      0.00000
     37      12.3165      0.00000
     38      12.3165      0.00000
     39      12.9865      0.00000
     40      12.9865      0.00000
     41      14.7405      0.00000
     42      14.7405      0.00000
     43      15.2150      0.00000
     44      15.2150      0.00000
     45      15.5847      0.00000
     46      15.5847      0.00000
     47      16.3774      0.00000
     48      16.3774      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  -0.064  -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
 -0.064   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.705   0.000   0.000  -1.309  -0.001
  0.007   0.001   0.001   0.000  -3.706  -0.002  -0.001  -1.305
  0.013   0.002   0.001   0.000  -0.002  -3.709  -0.001   0.009
 -0.000   0.000   0.000  -1.309  -0.001  -0.001  28.027   0.000
  0.003  -0.001  -0.000  -0.001  -1.305   0.009   0.000  28.025
  0.006  -0.002  -0.000  -0.001   0.009  -1.291   0.001  -0.007
 -0.000  -0.000  -0.000   1.020   0.000   0.001 -19.394  -0.000
 -0.000   0.001   0.000   0.000   1.017  -0.005  -0.000 -19.392
 -0.000   0.002   0.000   0.001  -0.005   1.008  -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   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.001   0.001   0.020
  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
  1.398   0.006   0.445   0.020  -0.052  -0.125   0.000  -0.001  -0.003  -0.000   0.000   0.001   0.001  -0.002   0.003  -0.006
  0.006   0.001   0.003  -0.002   0.002   0.009  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.445   0.003   0.145   0.002   0.006  -0.001  -0.000   0.001   0.002  -0.000   0.001   0.001  -0.000  -0.001   0.000  -0.000
  0.020  -0.002   0.002   1.140   0.007   0.020   0.054  -0.001   0.000   0.010  -0.000  -0.000  -0.008  -0.048   0.007  -0.009
 -0.052   0.002   0.006   0.007   1.079  -0.142  -0.001   0.055  -0.002  -0.001   0.012   0.002  -0.008   0.007   0.001  -0.016
 -0.125   0.009  -0.001   0.020  -0.142   0.866   0.000  -0.002   0.052  -0.000   0.002   0.015  -0.003  -0.008  -0.013   0.045
  0.000  -0.000  -0.000   0.054  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.055  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.001   0.002   0.000  -0.002   0.052  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.010  -0.001  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.001  -0.000   0.012   0.002  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.001   0.000   0.001  -0.000   0.002   0.015  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008  -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
  0.003  -0.000   0.000   0.007   0.001  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006   0.001  -0.000  -0.009  -0.016   0.045  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.003   0.001   0.001   0.002   0.046   0.014   0.000   0.002   0.001  -0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.001   0.035  -0.004   0.006   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   0.009  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.001   0.006   0.011  -0.034   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.001  -0.002  -0.001  -0.034  -0.012  -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    0.0070: real time    0.0064
    FORHF :  cpu time   57.6102: real time   57.6021
    FORNL :  cpu time    0.4209: real time    0.4201
    FORCOR:  cpu time    0.3999: real time    0.4000
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  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
 -----------------------------------------------------------------------------------------------
   0.932E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.738E+01 -.134E+01 0.303E+01
   -.932E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.738E+01 0.134E+01 0.303E+01
   -.932E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.738E+01 -.134E+01 -.303E+01
   0.932E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.738E+01 0.134E+01 -.303E+01
   -.831E+02 0.291E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.238E+02 0.286E+02 0.482E+01
   0.831E+02 -.291E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.238E+02 -.286E+02 0.482E+01
   0.831E+02 0.291E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.238E+02 0.286E+02 -.482E+01
   -.831E+02 -.291E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.238E+02 -.286E+02 -.482E+01
   -.195E+02 -.455E+02 -.320E+02   0.208E+02 0.498E+02 0.348E+02   -.195E+01 -.606E+01 -.394E+01
   0.195E+02 0.455E+02 -.320E+02   -.208E+02 -.498E+02 0.348E+02   0.195E+01 0.606E+01 -.394E+01
   0.195E+02 -.455E+02 0.320E+02   -.208E+02 0.498E+02 -.348E+02   0.195E+01 -.606E+01 0.394E+01
   -.195E+02 0.455E+02 0.320E+02   0.208E+02 -.498E+02 -.348E+02   -.195E+01 0.606E+01 0.394E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.946E+00 0.495E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.946E+00 -.495E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.946E+00 0.495E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.946E+00 -.495E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.309E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.309E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.309E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.309E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.419E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.419E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.419E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.419E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   -.145E-03 -.379E-04 -.272E-03   0.284E-13 -.284E-13 0.355E-13   -.888E-15 0.444E-14 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.624708     -1.005959     -1.334897
      1.53639      2.28621      5.36903         0.624708      1.005959     -1.334897
      3.97279      0.03434      3.49807         0.624708     -1.005959      1.334897
      3.33641      4.60676      7.93162        -0.624708      1.005959      1.334897
      2.16840      2.20452      1.52603         5.911307     -4.032151      0.431158
      0.26800      2.43658      5.95958        -5.911307      4.032151      0.431158
      2.70440      4.52507      2.90752        -5.911307     -4.032151     -0.431158
      4.60480      0.11603      7.34107         5.911307      4.032151     -0.431158
      2.40716      3.03203      2.05362        -0.727043     -1.990922     -1.346011
      0.02924      1.60907      6.48717         0.727043      1.990922     -1.346011
      2.46564      0.71148      2.37993         0.727043     -1.990922      1.346011
      4.84356      3.92962      6.81348        -0.727043      1.990922      1.346011
      0.73287      1.45081      0.35202        -0.096777      0.299882      0.202973
      1.70353      3.19029      4.78557         0.096777     -0.299882      0.202973
      4.13993      3.77136      4.08153         0.096777      0.299882     -0.202973
      3.16927      0.86974      8.51508        -0.096777     -0.299882     -0.202973
      0.14082      2.42126      1.66879        -0.624954      0.344378      0.456915
      2.29558      2.21984      6.10234         0.624954     -0.344378      0.456915
      4.73198      0.10071      2.76476         0.624954      0.344378     -0.456915
      2.57722      4.54039      7.19831        -0.624954     -0.344378     -0.456915
      0.89513      3.16894      0.24385        -0.192921      0.514293     -0.002717
      1.54127      1.47216      4.67739         0.192921     -0.514293     -0.002717
      3.97767      0.84839      4.18970         0.192921      0.514293      0.002717
      3.33153      3.79271      8.62325        -0.192921     -0.514293      0.002717
 -----------------------------------------------------------------------------------
    total drift:                               -0.000145     -0.000038     -0.000272


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.18807296 eV

  energy  without entropy=     -219.18807296  energy(sigma->0) =     -219.18807296
 


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


    POTLOK:  cpu time    0.4019: real time    0.4019


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


     LOOP+:  cpu time 1623.4312: real time 1626.2324
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    87684. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39002. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2239. kBytes
   wavefun   :      10191. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1625.135
                            User time (sec):     1623.473
                          System time (sec):        1.662
                         Elapsed time (sec):     1628.052
  
                   Maximum memory used (kb):      150892.
                   Average memory used (kb):           0.
  
                          Minor page faults:        65358
                          Major page faults:            0
                 Voluntary context switches:         7193
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         1628.056476                                1   1
    2      rspher_all                            0.001575                              1   2
    3      brgrid                                0.000087                              1   2
    4      fft3d_mpi                             0.201485                            536   2
    5        fftbas_plan_mpi                       0.178082                          536   3
    6          dfftw_execute                         0.075663                       1608   4
    7          map_backward                          0.040991                        492   4
    8            map_gather                            0.013306                      246   5
    9            map_scatter                           0.011260                      246   5
   10          map_forward                           0.051250                        580   4
   11            map_gather                            0.013306                      331   5
   12            map_scatter                           0.014825                      331   5
   13      spher                                 0.033263                              1   2
   14      phase                                 0.024889                              9   2
   15      setdij_                               0.027053                             42   2
   16      proj                                  0.076187                              8   2
   17        proj1                                 0.076122                           24   3
   18      orthch                                0.019160                              1   2
   19        overl                                 0.000209                            8   3
   20        redis_proj                            0.003155                           24   3
   21        redis_pw                              0.009739                           16   3
   22        orth1                                 0.002532                           16   3
   23        lincom                                0.002263                            8   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            1.319126                             41   2
   26        soft_charge_sym                       1.203461                           41   3
   27          w1_copy                               0.016564                        656   4
   28          fftwav_mpi                            0.422635                        656   4
   29            fftwav                                0.422279                      656   5
   30              fft3d                                 0.370187                    656   6
   31          pw_charge                             0.138853                       1476   4
   32          fft3d_mpi                             0.488412                        861   4
   33            fft3d                                 0.461921                      820   5
   34            fftbas_plan_mpi                       0.014863                       41   5
   35              dfftw_execute                         0.005703                    123   6
   36              map_backward                          0.008117                     82   6
   37                map_gather                            0.003457                   82   7
   38                map_scatter                           0.000371                   82   7
   39        depsum_sym                            0.075564                           41   3
   40          w1_copy                               0.033290                        984   4
   41        fft3d_mpi                             0.015785                           41   3
   42          fftbas_plan_mpi                       0.015049                         41   4
   43            dfftw_execute                         0.005906                      123   5
   44            map_backward                          0.007929                       82   5
   45              map_gather                            0.002316                     41   6
   46              map_scatter                           0.001930                     41   6
   47      set_dd_paw                           15.750388                             41   2
   48        set_rsgf_all                          0.000021                           41   3
   49      edwav                               776.967252                             40   2
   50        phase                                 0.938463                          320   3
   51        fock_acc                            768.100721                          480   3
   52          w1_gather_glb                         4.308398                        480   4
   53            w1_copy                               0.053499                      480   5
   54            fftwav_mpi                            0.437117                      480   5
   55              fftwav                                0.436662                    480   6
   56                fft3d                                 0.286663                  480   7
   57          w1_copy                               0.312623                       7680   4
   58          fftwav_mpi                            5.980241                       7680   4
   59            fftwav                                5.973284                     7680   5
   60              fft3d                                 4.645651                   7680   6
   61          fock_charge_mu                      176.542817                      17280   4
   62            racc0mu_hf                           46.320815                    17280   5
   63          fft3d_mpi                           325.519951                     562560   4
   64            fft3d                               324.989611                   562560   5
   65          apply_gfac_exchange                  35.628171                     276480   4
   66          vhamil_trace                         74.935067                     276480   4
   67          rpromu_hf                            32.984348                      17280   4
   68          calc_dllmm_trans                     35.201125                     276480   4
   69          overl_fock                            4.294366                     276480   4
   70          m_sum                                34.337271                        480   4
   71          overl1                                0.018763                        480   4
   72          vnlac0                                2.018195                        480   4
   73            gemm                                  1.628815                    11520   5
   74            work_mul_crexp                        0.373621                    11520   5
   75          fftext_mpi                            0.325279                        480   4
   76            fft3d_mpi                             0.300055                      480   5
   77              fft3d                                 0.299565                    480   6
   78        overl                                 0.022229                          800   3
   79        redis_proj                            0.132768                         4000   3
   80        redis_pw                              0.296291                         2400   3
   81        fftwav_mpi                            0.777169                          960   3
   82          fftwav                                0.776493                        960   4
   83            fft3d                                 0.553913                      960   5
   84        hamilt_local                          0.542844                          480   3
   85          vhamil                                0.225975                        480   4
   86          kinhamil                              0.315880                        480   4
   87            fftext_mpi                            0.297472                      480   5
   88              fft3d_mpi                             0.254385                    480   6
   89                fft3d                                 0.253870                  480   7
   90        orth1                                 0.061674                          480   3
   91        vnlac0                                1.917815                          480   3
   92          gemm                                  1.557698                      11520   4
   93          work_mul_crexp                        0.347591                      11520   4
   94        proj1                                 1.669805                          480   3
   95        eccp                                  0.338877                         1440   3
   96        w1_dscal                              0.039145                          480   3
   97        pdssyex_zheevx                        0.470240                          320   3
   98        lincom                                0.318338                          640   3
   99        orthch                                0.274311                           40   3
  100          overl                                 0.008715                        320   4
  101          redis_proj                            0.031205                        960   4
  102          orth1                                 0.113093                        640   4
  103          lincom                                0.082525                        320   4
  104        redis_pw_over_bands                   0.082931                           40   3
  105          redis_pw_all                          0.082909                         40   4
  106            redis_pw                              0.082654                      320   5
  107      eddiag                              769.694600                             20   2
  108        phase                                 0.485234                          160   3
  109        fock_acc                            768.797922                          480   3
  110          w1_gather_glb                         4.300988                        480   4
  111            w1_copy                               0.053376                      480   5
  112            fftwav_mpi                            0.448650                      480   5
  113              fftwav                                0.448056                    480   6
  114                fft3d                                 0.284408                  480   7
  115          w1_copy                               0.301185                       7680   4
  116          fftwav_mpi                            5.468368                       7680   4
  117            fftwav                                5.460123                     7680   5
  118              fft3d                                 4.198253                   7680   6
  119          fock_charge_mu                      169.196550                      17280   4
  120            racc0mu_hf                           47.229269                    17280   5
  121          fft3d_mpi                           327.120938                     562560   4
  122            fft3d                               326.568826                   562560   5
  123          apply_gfac_exchange                  36.474550                     276480   4
  124          vhamil_trace                         75.891962                     276480   4
  125          rpromu_hf                            32.660891                      17280   4
  126          calc_dllmm_trans                     35.187193                     276480   4
  127          overl_fock                            4.320665                     276480   4
  128          m_sum                                40.291035                        480   4
  129          overl1                                0.017565                        480   4
  130          vnlac0                                2.007307                        480   4
  131            gemm                                  1.637371                    11520   5
  132            work_mul_crexp                        0.353438                    11520   5
  133          fftext_mpi                            0.327294                        480   4
  134            fft3d_mpi                             0.301933                      480   5
  135              fft3d                                 0.301419                    480   6
  136        fftwav_mpi                            0.307572                          480   3
  137          fftwav                                0.307321                        480   4
  138            fft3d                                 0.269784                      480   5
  139        eccp                                  0.058743                          480   3
  140        w1_dot                                0.009484                          480   3
  141      force_and_stress                     58.432249                              1   2
  142        forloc                                0.006441                            1   3
  143        rspher_all                            0.007541                            3   3
  144        phase                                 0.023715                            8   3
  145        projxyz                               0.304459                            8   3
  146          phase                                 0.000004                          8   4
  147        w1_copy                               0.016094                          408   3
  148        fftwav_mpi                            0.303633                          408   3
  149          fftwav                                0.303233                        408   4
  150            fft3d                                 0.233669                      408   5
  151        fft3d_mpi                            17.101928                        28139   3
  152          fft3d                                17.066531                      28128   4
  153          fftbas_plan_mpi                       0.004060                         11   4
  154            dfftw_execute                         0.001629                       33   5
  155            map_backward                          0.001064                       12   5
  156              map_gather                            0.000321                      6   6
  157              map_scatter                           0.000275                      6   6
  158            map_forward                           0.001119                       10   5
  159              map_gather                            0.000307                      5   6
  160              map_scatter                           0.000243                      5   6
  161        apply_gfac                            1.492086                        13824   3
  162        rpro1_hf                             14.121138                        55296   3
  163        calc_dllmm_trans                      8.950535                        55296   3
  164        eccp_nl_fock                          1.617462                       995328   3
  165        fornl                                 0.416352                            1   3
  166          phase                                 0.023787                          8   4
  167        fordep                                0.003230                            1   3
  168          setdij_                               0.003157                          6   4
  169        setdij_                               0.000512                            1   3
  170        set_dd_paw                            0.384444                            1   3
  171          set_rsgf_all                          0.000000                          1   4
  172        forhar                                0.001727                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 680.784271     1174332
 fock_charge_mu                        252.189283       34560
 vhamil_trace                          150.827029      552960
 racc0mu_hf                             93.550084       34560
 calc_dllmm_trans                       79.338853      608256
 m_sum                                  74.628306         960
 apply_gfac_exchange                    72.102721      552960
 fock_acc                               70.925535         960
 rpromu_hf                              65.645238       34560
 set_dd_paw                             16.134810          42
 rpro1_hf                               14.121138       55296
 force_and_stress                       13.680950           1
 overl_fock                              8.615032      552960
 w1_gather_glb                           7.616744         960
 total_time                              5.509161           1
 gemm                                    4.823884       34560
 fftwav                                  3.284922       18824
 proj1                                   1.745927         504
 eccp_nl_fock                            1.617462      995328
 phase                                   1.496092         513
 apply_gfac                              1.492086       13824
 fft3d_mpi                               1.151075     1156137
 work_mul_crexp                          1.074651       34560
 edwav                                   0.983632          40
 w1_copy                                 0.786631       18368
 pdssyex_zheevx                          0.470240         320
 lincom                                  0.403127         968
 eccp                                    0.397620        1920
 fornl                                   0.392565           1
 redis_pw                                0.388684        2736
 projxyz                                 0.304455           8
 vhamil                                  0.225975         480
 orth1                                   0.177299        1136
 redis_proj                              0.167127        4984
 pw_charge                               0.138853        1476
 soft_charge_sym                         0.136997          41
 fftext_mpi                              0.093673        1440
 dfftw_execute                           0.088901        1887
 vnlac0                                  0.044783        1440
 depsum_sym                              0.042274          41
 orthch                                  0.040035          41
 w1_dscal                                0.039145         480
 overl1                                  0.036328         960
 eddiag                                  0.035645          20
 spher                                   0.033263           1
 map_gather                              0.033012         711
 overl                                   0.031153        1128
 setdij_                                 0.030722          49
 map_scatter                             0.028904         711
 map_backward                            0.024866         668
 set_charge                              0.024316          41
 map_forward                             0.023688         590
 kinhamil                                0.018408         480
 fftwav_mpi                              0.017935       18824
 fftbas_plan_mpi                         0.012684         629
 w1_dot                                  0.009484         480
 rspher_all                              0.009116           4
 forloc                                  0.006441           1
 forhar                                  0.001727           1
 hamilt_local                            0.000989         480
 redis_pw_all                            0.000256          40
 brgrid                                  0.000087           1
 fordep                                  0.000073           1
 proj                                    0.000066           8
 redis_pw_over_bands                     0.000021          41
 set_rsgf_all                            0.000021          42
 ---------------------------------------------------------------
  summed up times    1628.05647611618     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           1628.056476           1
 fock_acc                             1536.898643         960
 edwav                                 776.967252          40
 eddiag                                769.694600          20
 fft3d                                 680.784271     1174332
 fft3d_mpi                             671.304872     1156137
 fock_charge_mu                        345.739367       34560
 vhamil_trace                          150.827029      552960
 racc0mu_hf                             93.550084       34560
 calc_dllmm_trans                       79.338853      608256
 m_sum                                  74.628306         960
 apply_gfac_exchange                    72.102721      552960
 rpromu_hf                              65.645238       34560
 force_and_stress                       58.432249           1
 set_dd_paw                             16.134832          42
 fftwav_mpi                             14.145386       18824
 fftwav                                 14.127451       18824
 rpro1_hf                               14.121138       55296
 overl_fock                              8.615032      552960
 w1_gather_glb                           8.609387         960
 vnlac0                                  5.943318        1440
 gemm                                    4.823884       34560
 proj1                                   1.745927         504
 eccp_nl_fock                            1.617462      995328
 phase                                   1.496092         513
 apply_gfac                              1.492086       13824
 set_charge                              1.319126          41
 soft_charge_sym                         1.203461          41
 work_mul_crexp                          1.074651       34560
 fftext_mpi                              0.950046        1440
 w1_copy                                 0.786631       18368
 hamilt_local                            0.542844         480
 pdssyex_zheevx                          0.470240         320
 fornl                                   0.416352           1
 lincom                                  0.403127         968
 eccp                                    0.397620        1920
 redis_pw                                0.388684        2736
 kinhamil                                0.315880         480
 projxyz                                 0.304459           8
 orthch                                  0.293471          41
 vhamil                                  0.225975         480
 fftbas_plan_mpi                         0.212054         629
 orth1                                   0.177299        1136
 redis_proj                              0.167127        4984
 pw_charge                               0.138853        1476
 dfftw_execute                           0.088901        1887
 redis_pw_over_bands                     0.082931          41
 redis_pw_all                            0.082909          40
 proj                                    0.076187           8
 depsum_sym                              0.075564          41
 map_backward                            0.058101         668
 map_forward                             0.052368         590
 w1_dscal                                0.039145         480
 overl1                                  0.036328         960
 spher                                   0.033263           1
 map_gather                              0.033012         711
 overl                                   0.031153        1128
 setdij_                                 0.030722          49
 map_scatter                             0.028904         711
 w1_dot                                  0.009484         480
 rspher_all                              0.009116           4
 forloc                                  0.006441           1
 fordep                                  0.003230           1
 forhar                                  0.001727           1
 brgrid                                  0.000087           1
 set_rsgf_all                            0.000021          42
 ---------------------------------------------------------------
 
Profiling took   1.330181  0.643841  0.003792  0.003738 seconds
Profiling took   1.192710 seconds
