 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:50:54
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0117 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0522 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0035 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.333333  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.068407  0.000000  0.000000      2.000000
  0.000000  0.071822  0.000000      2.000000
  0.068407  0.071822  0.000000      4.000000
  0.000000  0.000000  0.056388      1.000000
  0.068407  0.000000  0.056388      2.000000
  0.000000  0.071822  0.056388      2.000000
  0.068407  0.071822  0.056388      4.000000
 
 
 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 =  73728
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2412
   dimension x,y,z NGX =    36 NGY =   32 NGZ =   64
   dimension x,y,z NGXF=    72 NGYF=   64 NGZF=  128
   support grid    NGXF=    72 NGYF=   64 NGZF=  128
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 11.46, 12.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 22.93, 24.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    34 NGY =   32 NGZ =   61
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      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  =  800.0 eV  58.80 Ry    7.67 a.u.  11.24 10.70 20.45*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  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  :      800.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

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


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   10335
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   10298
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   10288
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   10296
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   10312
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   10300
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   10284
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   10278

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

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

 WARNING: aliasing errors must be expected set NGX to  46 to avoid them
 WARNING: aliasing errors must be expected set NGY to  44 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  82 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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

 
 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   3200.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   3200.0
 Maximum index for augmentation-charges in exchange          524
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node   100307. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47628. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2196. kBytes
   wavefun   :      12348. kBytes
 
     INWAV:  cpu time    0.2160: real time    0.2163
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 21   NGZ = 41
  (NGX  = 72   NGY  = 64   NGZ  =128)
  gives a total of  19803 points

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


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


 Maximum index for augmentation-charges          303 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0230: real time    0.0234
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   50.0814: real time   50.1258
    CORREC:  cpu time   49.7544: real time   49.7580
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time  100.2908: real time  100.3383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169602E+03  (-0.1467230E+01)
 number of electron      56.0000014 magnetization 
 augmentation part        0.3983915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.16787937
  -exchange      EXHF   =       670.41726438
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.99338848    -2598.75306031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.58152756
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -216.96017396 eV

  energy without entropy =     -216.96017396  energy(sigma->0) =     -216.96017396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0209
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   49.5295: real time   49.5258
    CORREC:  cpu time   49.6495: real time   49.6472
    CHARGE:  cpu time    0.0390: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.6269: real time   99.6240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471241E+01  (-0.4711713E+00)
 number of electron      56.0000013 magnetization 
 augmentation part        0.4194208 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1216.68302607
  -exchange      EXHF   =       671.45414684
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2429.70495966    -2432.17625037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.86288555
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -218.43141507 eV

  energy without entropy =     -218.43141507  energy(sigma->0) =     -218.43141507
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3859: real time    0.3855
    TRIAL :  cpu time   49.5545: real time   49.5508
    CORREC:  cpu time   49.6694: real time   49.6617
    CHARGE:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   99.6728: real time   99.6629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4679157E+00  (-0.3304163E+00)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4518763 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1219.72418452
  -exchange      EXHF   =       672.96600726
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2584.24513359    -2586.77531529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.74261226
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -218.89933081 eV

  energy without entropy =     -218.89933081  energy(sigma->0) =     -218.89933081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   49.5185: real time   50.1943
    CORREC:  cpu time   49.7254: real time   49.7235
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.6988: real time  101.7108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3405598E+00  (-0.6567750E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4558488 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.66511923
  -exchange      EXHF   =       675.95766003
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2558.62589487    -2561.23848720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.05147955
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.23989065 eV

  energy without entropy =     -219.23989065  energy(sigma->0) =     -219.23989065
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3869: real time    0.3852
    TRIAL :  cpu time   49.5715: real time   49.5673
    CORREC:  cpu time   49.7134: real time   49.7099
    CHARGE:  cpu time    0.0390: real time    0.0399
    --------------------------------------------
      LOOP:  cpu time   99.7328: real time  100.1789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6557234E-01  (-0.4872568E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4605431 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.26771335
  -exchange      EXHF   =       676.27746929
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2535.84470648    -2538.46383113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.82773471
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.30546299 eV

  energy without entropy =     -219.30546299  energy(sigma->0) =     -219.30546299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3851
    TRIAL :  cpu time   49.5675: real time   49.5606
    CORREC:  cpu time   49.7054: real time   49.7005
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.7218: real time   99.7112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4887054E-01  (-0.1913575E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4617039 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.95923239
  -exchange      EXHF   =       676.37617397
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2545.44186664    -2548.06626452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.27851764
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35433352 eV

  energy without entropy =     -219.35433352  energy(sigma->0) =     -219.35433352
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3851
    TRIAL :  cpu time   49.5345: real time   49.5278
    CORREC:  cpu time   49.7154: real time   49.7105
    CHARGE:  cpu time    0.0390: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.6968: real time   99.6881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911772E-01  (-0.1192508E-01)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4621693 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.19203214
  -exchange      EXHF   =       676.93213851
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.27697266    -2559.90806925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.61410144
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37345124 eV

  energy without entropy =     -219.37345124  energy(sigma->0) =     -219.37345124
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   49.5165: real time   49.5116
    CORREC:  cpu time   49.7154: real time   49.7129
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.6798: real time   99.6745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192946E-01  (-0.4320139E-02)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4636064 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.01943103
  -exchange      EXHF   =       677.40876176
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2554.05724835    -2556.69409613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.26950409
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38538071 eV

  energy without entropy =     -219.38538071  energy(sigma->0) =     -219.38538071
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3869: real time    0.3852
    TRIAL :  cpu time   49.5195: real time   49.5129
    CORREC:  cpu time   49.6395: real time   49.6320
    CHARGE:  cpu time    0.0390: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.6079: real time   99.5949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4316486E-02  (-0.1682528E-02)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4646691 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82430600
  -exchange      EXHF   =       677.42657080
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2555.01595354    -2557.65670753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.48284842
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38969719 eV

  energy without entropy =     -219.38969719  energy(sigma->0) =     -219.38969719
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3839: real time    0.3853
    TRIAL :  cpu time   49.5045: real time   49.4967
    CORREC:  cpu time   49.6305: real time   49.6372
    CHARGE:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   99.5819: real time   99.9876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1683932E-02  (-0.9309094E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4654939 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.59573107
  -exchange      EXHF   =       677.40073025
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.42027750    -2559.06317593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.68512229
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39138112 eV

  energy without entropy =     -219.39138112  energy(sigma->0) =     -219.39138112
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0206
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   49.5405: real time   49.5357
    CORREC:  cpu time   49.6974: real time   49.6947
    CHARGE:  cpu time    0.0390: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   99.6858: real time  100.7606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9308014E-03  (-0.3638433E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4658535 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.56676401
  -exchange      EXHF   =       677.40378956
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2555.71420848    -2558.35859596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71659042
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39231193 eV

  energy without entropy =     -219.39231193  energy(sigma->0) =     -219.39231193
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3851
    TRIAL :  cpu time   49.5415: real time   49.5325
    CORREC:  cpu time   49.7124: real time   49.7057
    CHARGE:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   99.7028: real time   99.6885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3641680E-03  (-0.1665059E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4660116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65539567
  -exchange      EXHF   =       677.42411974
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2555.80169274    -2558.44687144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.64786189
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39267609 eV

  energy without entropy =     -219.39267609  energy(sigma->0) =     -219.39267609
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3839: real time    0.3853
    TRIAL :  cpu time   49.5585: real time   49.5497
    CORREC:  cpu time   49.6984: real time   49.6950
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.7038: real time   99.6948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1664785E-03  (-0.9084804E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4660124 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73257789
  -exchange      EXHF   =       677.44123752
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.77171217    -2559.41741365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.58744114
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39284257 eV

  energy without entropy =     -219.39284257  energy(sigma->0) =     -219.39284257
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3851
    TRIAL :  cpu time   49.5055: real time   49.5026
    CORREC:  cpu time   49.7384: real time   49.7358
    CHARGE:  cpu time    0.0390: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.6908: real time  100.2185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9084442E-04  (-0.4805816E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4660595 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74300803
  -exchange      EXHF   =       677.44589822
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.02599534    -2559.67186669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.58159267
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39293342 eV

  energy without entropy =     -219.39293342  energy(sigma->0) =     -219.39293342
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3859: real time    0.3853
    TRIAL :  cpu time   49.6015: real time   49.5932
    CORREC:  cpu time   49.7874: real time   49.7782
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.8378: real time  100.0538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4801642E-04  (-0.3209922E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4662173 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71358577
  -exchange      EXHF   =       677.44230158
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.06980029    -2559.71584962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.60728833
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39298143 eV

  energy without entropy =     -219.39298143  energy(sigma->0) =     -219.39298143
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3859: real time    0.3851
    TRIAL :  cpu time   49.6155: real time   49.6073
    CORREC:  cpu time   49.7544: real time   49.7480
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.8178: real time  101.9597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3210462E-04  (-0.1454756E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4663698 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.67848004
  -exchange      EXHF   =       677.43715129
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.22759785    -2559.87398745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.63693560
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39301354 eV

  energy without entropy =     -219.39301354  energy(sigma->0) =     -219.39301354
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3859: real time    0.3852
    TRIAL :  cpu time   49.5285: real time   49.5221
    CORREC:  cpu time   49.7854: real time   49.7846
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.7628: real time   99.7566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455562E-04  (-0.9292233E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665032 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.66594203
  -exchange      EXHF   =       677.43570715
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.41149472    -2560.05817470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.64775365
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39302809 eV

  energy without entropy =     -219.39302809  energy(sigma->0) =     -219.39302809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0206
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   49.5425: real time   49.5367
    CORREC:  cpu time   49.6874: real time   49.6833
    CHARGE:  cpu time    0.0390: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   99.6768: real time  101.1068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9231499E-05  (-0.3854497E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.66097885
  -exchange      EXHF   =       677.43559334
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.61653012    -2560.26344584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65237651
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39303732 eV

  energy without entropy =     -219.39303732  energy(sigma->0) =     -219.39303732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3851
    TRIAL :  cpu time   49.5295: real time   50.3717
    CORREC:  cpu time   49.6844: real time   49.6816
    CHARGE:  cpu time    0.0400: real time    0.0400
    --------------------------------------------
      LOOP:  cpu time   99.6728: real time  103.3390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3861718E-05  (-0.1807824E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65559666
  -exchange      EXHF   =       677.43499505
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.65770860    -2560.30467456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65711402
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39304119 eV

  energy without entropy =     -219.39304119  energy(sigma->0) =     -219.39304119
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   49.4785: real time   49.4715
    CORREC:  cpu time   49.6974: real time   49.6949
    CHARGE:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   99.6239: real time  101.2181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805606E-05  (-0.9036306E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665518 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65018839
  -exchange      EXHF   =       677.43405936
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.68049433    -2560.32746671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66158199
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39304299 eV

  energy without entropy =     -219.39304299  energy(sigma->0) =     -219.39304299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3859: real time    0.3852
    TRIAL :  cpu time   49.5525: real time   49.5557
    CORREC:  cpu time   49.7324: real time   49.7256
    CHARGE:  cpu time    0.0400: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time   99.7328: real time   99.7314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8996876E-06  (-0.5407171E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665705 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.64742622
  -exchange      EXHF   =       677.43339658
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.73069358    -2560.37769397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66365428
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39304389 eV

  energy without entropy =     -219.39304389  energy(sigma->0) =     -219.39304389
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5914


 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 -86.9039       2 -86.9039       3 -86.9039       4 -86.9039       5 -79.4414
       6 -79.4414       7 -79.4414       8 -79.4414       9 -20.6576      10 -20.6576
      11 -20.6576      12 -20.6576      13 -17.8675      14 -17.8675      15 -17.8675
      16 -17.8675      17 -18.0639      18 -18.0639      19 -18.0639      20 -18.0639
      21 -18.0044      22 -18.0044      23 -18.0044      24 -18.0044
 
 
 
 E-fermi :  -7.7196     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2670      2.00000
      2     -33.2114      2.00000
      3     -32.4910      2.00000
      4     -32.4464      2.00000
      5     -21.3986      2.00000
      6     -21.2084      2.00000
      7     -21.0149      2.00000
      8     -20.7502      2.00000
      9     -15.7393      2.00000
     10     -15.4415      2.00000
     11     -14.5096      2.00000
     12     -14.5057      2.00000
     13     -13.4494      2.00000
     14     -13.3694      2.00000
     15     -12.7623      2.00000
     16     -12.6913      2.00000
     17     -12.6272      2.00000
     18     -12.3240      2.00000
     19     -11.9272      2.00000
     20     -11.6989      2.00000
     21     -10.0343      2.00000
     22      -9.9201      2.00000
     23      -9.2596      2.00000
     24      -8.9835      2.00000
     25      -8.7450      2.00000
     26      -8.1650      2.00000
     27      -8.0642      2.00000
     28      -7.9643      2.00000
     29       8.0471      0.00000
     30       8.3242      0.00000
     31       8.9531      0.00000
     32       9.4578      0.00000
     33      10.5471      0.00000
     34      11.8925      0.00000
     35      12.3046      0.00000
     36      12.3438      0.00000
     37      12.3834      0.00000
     38      13.0587      0.00000
     39      13.5882      0.00000
     40      13.7859      0.00000
     41      13.8641      0.00000
     42      14.5409      0.00000
     43      14.5539      0.00000
     44      14.8229      0.00000
     45      15.4930      0.00000
     46      15.5776      0.00000
     47      15.7223      0.00000
     48      16.9438      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2403      2.00000
      2     -33.2122      2.00000
      3     -32.4798      2.00000
      4     -32.4578      2.00000
      5     -21.3617      2.00000
      6     -21.2668      2.00000
      7     -21.1634      2.00000
      8     -21.0476      2.00000
      9     -15.6294      2.00000
     10     -15.4842      2.00000
     11     -14.3552      2.00000
     12     -14.1801      2.00000
     13     -13.5290      2.00000
     14     -13.3663      2.00000
     15     -13.1629      2.00000
     16     -12.7460      2.00000
     17     -12.3556      2.00000
     18     -12.0717      2.00000
     19     -11.9769      2.00000
     20     -11.9139      2.00000
     21     -10.0170      2.00000
     22      -9.9311      2.00000
     23      -8.8123      2.00000
     24      -8.6639      2.00000
     25      -8.6348      2.00000
     26      -8.1899      2.00000
     27      -8.0767      2.00000
     28      -7.9368      2.00000
     29       7.7255      0.00000
     30       8.3979      0.00000
     31       8.8261      0.00000
     32       9.7297      0.00000
     33      10.0310      0.00000
     34      10.6128      0.00000
     35      11.0594      0.00000
     36      12.1704      0.00000
     37      12.2685      0.00000
     38      12.3965      0.00000
     39      13.3878      0.00000
     40      13.7558      0.00000
     41      14.4939      0.00000
     42      14.7082      0.00000
     43      14.7984      0.00000
     44      14.9757      0.00000
     45      15.2145      0.00000
     46      15.5631      0.00000
     47      16.2798      0.00000
     48      16.5334      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0686      2.00000
      2     -33.0332      2.00000
      3     -32.6729      2.00000
      4     -32.6583      2.00000
      5     -21.2110      2.00000
      6     -21.1586      2.00000
      7     -21.0733      2.00000
      8     -20.8851      2.00000
      9     -15.4954      2.00000
     10     -15.2129      2.00000
     11     -14.8939      2.00000
     12     -14.7965      2.00000
     13     -13.3250      2.00000
     14     -13.3087      2.00000
     15     -12.7748      2.00000
     16     -12.7476      2.00000
     17     -12.5315      2.00000
     18     -12.3839      2.00000
     19     -11.8145      2.00000
     20     -11.6976      2.00000
     21     -10.1925      2.00000
     22      -9.7193      2.00000
     23      -9.6668      2.00000
     24      -9.0691      2.00000
     25      -8.5124      2.00000
     26      -8.5007      2.00000
     27      -8.1797      2.00000
     28      -7.8735      2.00000
     29       8.8637      0.00000
     30       9.5553      0.00000
     31       9.5726      0.00000
     32      10.4848      0.00000
     33      11.0302      0.00000
     34      11.2944      0.00000
     35      11.5859      0.00000
     36      12.2542      0.00000
     37      12.6009      0.00000
     38      12.7393      0.00000
     39      13.1500      0.00000
     40      13.6445      0.00000
     41      13.7782      0.00000
     42      14.0553      0.00000
     43      14.3369      0.00000
     44      14.5807      0.00000
     45      14.9699      0.00000
     46      16.0238      0.00000
     47      16.1171      0.00000
     48      16.4659      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0497      2.00000
      2     -33.0319      2.00000
      3     -32.6654      2.00000
      4     -32.6582      2.00000
      5     -21.2529      2.00000
      6     -21.2444      2.00000
      7     -21.2053      2.00000
      8     -21.0881      2.00000
      9     -15.3352      2.00000
     10     -15.2230      2.00000
     11     -14.6258      2.00000
     12     -14.6102      2.00000
     13     -13.4493      2.00000
     14     -13.3874      2.00000
     15     -13.2156      2.00000
     16     -12.8816      2.00000
     17     -12.2639      2.00000
     18     -12.1405      2.00000
     19     -11.8999      2.00000
     20     -11.8672      2.00000
     21      -9.9148      2.00000
     22      -9.7478      2.00000
     23      -9.2289      2.00000
     24      -9.0483      2.00000
     25      -8.4059      2.00000
     26      -8.2927      2.00000
     27      -8.1351      2.00000
     28      -7.8986      2.00000
     29       8.7882      0.00000
     30       9.4242      0.00000
     31       9.5934      0.00000
     32      10.2135      0.00000
     33      10.5565      0.00000
     34      10.7742      0.00000
     35      10.8108      0.00000
     36      11.3975      0.00000
     37      12.3213      0.00000
     38      12.5013      0.00000
     39      13.0002      0.00000
     40      13.5015      0.00000
     41      13.9693      0.00000
     42      14.4919      0.00000
     43      14.7779      0.00000
     44      15.0221      0.00000
     45      15.6025      0.00000
     46      16.2387      0.00000
     47      16.4129      0.00000
     48      16.6917      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2400      2.00000
      2     -33.2400      2.00000
      3     -32.4678      2.00000
      4     -32.4678      2.00000
      5     -21.3349      2.00000
      6     -21.3349      2.00000
      7     -20.8504      2.00000
      8     -20.8504      2.00000
      9     -15.6051      2.00000
     10     -15.6051      2.00000
     11     -14.4930      2.00000
     12     -14.4930      2.00000
     13     -13.3963      2.00000
     14     -13.3963      2.00000
     15     -12.7837      2.00000
     16     -12.7837      2.00000
     17     -12.4282      2.00000
     18     -12.4282      2.00000
     19     -11.8328      2.00000
     20     -11.8328      2.00000
     21      -9.9657      2.00000
     22      -9.9657      2.00000
     23      -9.1510      2.00000
     24      -9.1510      2.00000
     25      -8.4193      2.00000
     26      -8.4193      2.00000
     27      -8.0176      2.00000
     28      -8.0176      2.00000
     29       8.2282      0.00000
     30       8.2282      0.00000
     31       9.2322      0.00000
     32       9.2322      0.00000
     33      11.0686      0.00000
     34      11.0686      0.00000
     35      12.3761      0.00000
     36      12.3761      0.00000
     37      12.7776      0.00000
     38      12.7776      0.00000
     39      13.3773      0.00000
     40      13.3773      0.00000
     41      13.9448      0.00000
     42      13.9448      0.00000
     43      14.1062      0.00000
     44      14.1063      0.00000
     45      16.1361      0.00000
     46      16.1504      0.00000
     47      16.3561      0.00000
     48      16.3598      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2265      2.00000
      2     -33.2265      2.00000
      3     -32.4686      2.00000
      4     -32.4686      2.00000
      5     -21.3278      2.00000
      6     -21.3278      2.00000
      7     -21.0916      2.00000
      8     -21.0916      2.00000
      9     -15.5620      2.00000
     10     -15.5620      2.00000
     11     -14.2601      2.00000
     12     -14.2601      2.00000
     13     -13.4854      2.00000
     14     -13.4854      2.00000
     15     -12.9272      2.00000
     16     -12.9272      2.00000
     17     -12.2342      2.00000
     18     -12.2342      2.00000
     19     -11.9251      2.00000
     20     -11.9251      2.00000
     21      -9.9673      2.00000
     22      -9.9673      2.00000
     23      -8.7600      2.00000
     24      -8.7600      2.00000
     25      -8.3975      2.00000
     26      -8.3975      2.00000
     27      -8.0016      2.00000
     28      -8.0016      2.00000
     29       8.2557      0.00000
     30       8.2557      0.00000
     31       8.9720      0.00000
     32       8.9720      0.00000
     33      10.2280      0.00000
     34      10.2280      0.00000
     35      11.7968      0.00000
     36      11.7968      0.00000
     37      12.3341      0.00000
     38      12.3341      0.00000
     39      13.6103      0.00000
     40      13.6103      0.00000
     41      14.5054      0.00000
     42      14.5055      0.00000
     43      14.6309      0.00000
     44      14.6308      0.00000
     45      15.1778      0.00000
     46      15.1779      0.00000
     47      16.5683      0.00000
     48      16.5683      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0514      2.00000
      2     -33.0514      2.00000
      3     -32.6651      2.00000
      4     -32.6651      2.00000
      5     -21.2029      2.00000
      6     -21.2029      2.00000
      7     -20.9613      2.00000
      8     -20.9613      2.00000
      9     -15.3692      2.00000
     10     -15.3692      2.00000
     11     -14.8317      2.00000
     12     -14.8317      2.00000
     13     -13.3334      2.00000
     14     -13.3334      2.00000
     15     -12.7308      2.00000
     16     -12.7308      2.00000
     17     -12.4494      2.00000
     18     -12.4494      2.00000
     19     -11.7805      2.00000
     20     -11.7805      2.00000
     21     -10.0333      2.00000
     22     -10.0333      2.00000
     23      -9.3118      2.00000
     24      -9.3118      2.00000
     25      -8.5258      2.00000
     26      -8.5258      2.00000
     27      -7.9812      2.00000
     28      -7.9812      2.00000
     29       9.2129      0.00000
     30       9.2129      0.00000
     31      10.1265      0.00000
     32      10.1265      0.00000
     33      11.0225      0.00000
     34      11.0225      0.00000
     35      11.8836      0.00000
     36      11.8836      0.00000
     37      12.4970      0.00000
     38      12.4970      0.00000
     39      13.1769      0.00000
     40      13.1773      0.00000
     41      14.1114      0.00000
     42      14.1114      0.00000
     43      14.6350      0.00000
     44      14.6351      0.00000
     45      15.3861      0.00000
     46      15.3873      0.00000
     47      16.3247      0.00000
     48      16.3843      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0409      2.00000
      2     -33.0409      2.00000
      3     -32.6617      2.00000
      4     -32.6617      2.00000
      5     -21.2563      2.00000
      6     -21.2563      2.00000
      7     -21.1394      2.00000
      8     -21.1394      2.00000
      9     -15.2625      2.00000
     10     -15.2625      2.00000
     11     -14.6430      2.00000
     12     -14.6430      2.00000
     13     -13.3865      2.00000
     14     -13.3865      2.00000
     15     -13.0905      2.00000
     16     -13.0905      2.00000
     17     -12.1752      2.00000
     18     -12.1752      2.00000
     19     -11.8989      2.00000
     20     -11.8989      2.00000
     21      -9.8314      2.00000
     22      -9.8314      2.00000
     23      -9.1426      2.00000
     24      -9.1426      2.00000
     25      -8.3290      2.00000
     26      -8.3290      2.00000
     27      -8.0253      2.00000
     28      -8.0253      2.00000
     29       9.1921      0.00000
     30       9.1921      0.00000
     31      10.0102      0.00000
     32      10.0102      0.00000
     33      10.3763      0.00000
     34      10.3763      0.00000
     35      11.1152      0.00000
     36      11.1152      0.00000
     37      12.3144      0.00000
     38      12.3144      0.00000
     39      12.9840      0.00000
     40      12.9840      0.00000
     41      14.7392      0.00000
     42      14.7392      0.00000
     43      15.2135      0.00000
     44      15.2136      0.00000
     45      15.5848      0.00000
     46      15.5848      0.00000
     47      16.3758      0.00000
     48      16.3759      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
  9.927   0.012  -0.064  -0.001   0.006   0.013  -0.000   0.003
  0.012  -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  -3.704   0.000   0.000  -1.310  -0.001
  0.006   0.001   0.001   0.000  -3.705  -0.002  -0.001  -1.306
  0.013   0.002   0.001   0.000  -0.002  -3.708  -0.001   0.009
 -0.000   0.000   0.000  -1.310  -0.001  -0.001  28.029   0.000
  0.003  -0.001  -0.000  -0.001  -1.306   0.009   0.000  28.026
  0.006  -0.002  -0.000  -0.001   0.009  -1.292   0.001  -0.007
 -0.000  -0.000  -0.000   1.020   0.000   0.001 -19.396  -0.000
 -0.000   0.001   0.000   0.000   1.018  -0.005  -0.000 -19.393
 -0.000   0.002   0.000   0.001  -0.005   1.009  -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   0.013  -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  -0.000   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
  1.387   0.021   0.399   0.019  -0.051  -0.122   0.000  -0.001  -0.003  -0.000  -0.000   0.000   0.001  -0.002   0.003  -0.006
  0.021   0.001   0.007  -0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.399   0.007   0.121  -0.002   0.016   0.026  -0.000   0.002   0.003  -0.000   0.001   0.002  -0.000  -0.001  -0.000   0.001
  0.019  -0.001  -0.002   1.137   0.007   0.020   0.053  -0.001   0.000   0.016  -0.000  -0.000  -0.008  -0.048   0.007  -0.009
 -0.051  -0.001   0.016   0.007   1.076  -0.142  -0.001   0.054  -0.002  -0.000   0.017   0.001  -0.008   0.006   0.000  -0.016
 -0.122   0.000   0.026   0.020  -0.142   0.864   0.000  -0.002   0.052  -0.000   0.001   0.018  -0.003  -0.009  -0.013   0.046
  0.000  -0.000  -0.000   0.053  -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   0.002  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.000   0.003   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   0.016  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.001  -0.000   0.017   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   0.002  -0.000   0.001   0.018  -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   0.006  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.003  -0.000  -0.000   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006   0.000   0.001  -0.009  -0.016   0.046  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002   0.000   0.002   0.002   0.047   0.015   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   0.001  -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  -0.000  -0.002   0.006   0.011  -0.033   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.002  -0.001  -0.033  -0.011  -0.000  -0.002  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time    0.0070: real time    0.0068
    FORHF :  cpu time   72.5550: real time   72.5478
    FORNL :  cpu time    0.5129: real time    0.5129
    FORCOR:  cpu time    0.4049: real time    0.4052
    OFIELD:  cpu time    0.0010: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.932E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.734E+01 -.134E+01 0.301E+01
   -.932E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.734E+01 0.134E+01 0.301E+01
   -.932E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.734E+01 -.134E+01 -.301E+01
   0.932E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.734E+01 0.134E+01 -.301E+01
   -.831E+02 0.291E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.236E+02 0.284E+02 0.484E+01
   0.831E+02 -.291E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.236E+02 -.284E+02 0.484E+01
   0.831E+02 0.291E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.236E+02 0.284E+02 -.484E+01
   -.831E+02 -.291E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.236E+02 -.284E+02 -.484E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.603E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.603E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.603E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.603E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.944E+00 0.495E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.944E+00 -.495E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.944E+00 0.495E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.944E+00 -.495E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.401E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.401E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.401E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.401E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   -.145E-03 -.355E-04 -.285E-03   0.284E-13 -.284E-13 0.355E-13   -.888E-15 -.266E-14 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.589181     -1.018687     -1.325659
      1.53639      2.28621      5.36903         0.589181      1.018687     -1.325659
      3.97279      0.03434      3.49807         0.589181     -1.018687      1.325659
      3.33641      4.60676      7.93162        -0.589181      1.018687      1.325659
      2.16840      2.20452      1.52603         6.050940     -4.141345      0.432850
      0.26800      2.43658      5.95958        -6.050940      4.141345      0.432850
      2.70440      4.52507      2.90752        -6.050940     -4.141345     -0.432850
      4.60480      0.11603      7.34107         6.050940      4.141345     -0.432850
      2.40716      3.03203      2.05362        -0.717910     -1.970651     -1.331646
      0.02924      1.60907      6.48717         0.717910      1.970651     -1.331646
      2.46564      0.71148      2.37993         0.717910     -1.970651      1.331646
      4.84356      3.92962      6.81348        -0.717910      1.970651      1.331646
      0.73287      1.45081      0.35202        -0.097690      0.305130      0.206010
      1.70353      3.19029      4.78557         0.097690     -0.305130      0.206010
      4.13993      3.77136      4.08153         0.097690      0.305130     -0.206010
      3.16927      0.86974      8.51508        -0.097690     -0.305130     -0.206010
      0.14082      2.42126      1.66879        -0.627971      0.344756      0.458069
      2.29558      2.21984      6.10234         0.627971     -0.344756      0.458069
      4.73198      0.10071      2.76476         0.627971      0.344756     -0.458069
      2.57722      4.54039      7.19831        -0.627971     -0.344756     -0.458069
      0.89513      3.16894      0.24385        -0.194533      0.514749     -0.003933
      1.54127      1.47216      4.67739         0.194533     -0.514749     -0.003933
      3.97767      0.84839      4.18970         0.194533      0.514749      0.003933
      3.33153      3.79271      8.62325        -0.194533     -0.514749      0.003933
 -----------------------------------------------------------------------------------
    total drift:                               -0.000145     -0.000035     -0.000285


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.39304389 eV

  energy  without entropy=     -219.39304389  energy(sigma->0) =     -219.39304389
 


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


    POTLOK:  cpu time    0.4079: real time    0.4080


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


     LOOP+:  cpu time 2168.8783: real time 2182.3721
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   100970. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47628. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2859. kBytes
   wavefun   :      12348. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2170.933
                            User time (sec):     2168.712
                          System time (sec):        2.221
                         Elapsed time (sec):     2184.538
  
                   Maximum memory used (kb):      178052.
                   Average memory used (kb):           0.
  
                          Minor page faults:        77195
                          Major page faults:            0
                 Voluntary context switches:         8768
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         2184.543194                                1   1
    2      rspher_all                            0.002060                              1   2
    3      brgrid                                0.000098                              1   2
    4      fft3d_mpi                             0.259892                            562   2
    5        fftbas_plan_mpi                       0.226774                          562   3
    6          dfftw_execute                         0.099579                       1686   4
    7          map_backward                          0.053251                        516   4
    8            map_gather                            0.014463                      258   5
    9            map_scatter                           0.015772                      258   5
   10          map_forward                           0.062613                        608   4
   11            map_gather                            0.016605                      347   5
   12            map_scatter                           0.017705                      347   5
   13      spher                                 0.041196                              1   2
   14      phase                                 0.030980                              9   2
   15      setdij_                               0.034155                             44   2
   16      proj                                  0.097361                              8   2
   17        proj1                                 0.097302                           24   3
   18      orthch                                0.022169                              1   2
   19        overl                                 0.000209                            8   3
   20        redis_proj                            0.003315                           24   3
   21        redis_pw                              0.011687                           16   3
   22        orth1                                 0.003003                           16   3
   23        lincom                                0.002642                            8   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            1.741431                             43   2
   26        soft_charge_sym                       1.595958                           43   3
   27          w1_copy                               0.020886                        688   4
   28          fftwav_mpi                            0.499021                        688   4
   29            fftwav                                0.498653                      688   5
   30              fft3d                                 0.428992                    688   6
   31          pw_charge                             0.186150                       1548   4
   32          fft3d_mpi                             0.564614                        903   4
   33            fft3d                                 0.534994                      860   5
   34            fftbas_plan_mpi                       0.017195                       43   5
   35              dfftw_execute                         0.005513                    129   6
   36              map_backward                          0.010410                     86   6
   37                map_gather                            0.004451                   86   7
   38                map_scatter                           0.000666                   86   7
   39        depsum_sym                            0.090047                           43   3
   40          w1_copy                               0.046088                       1032   4
   41        fft3d_mpi                             0.021976                           43   3
   42          fftbas_plan_mpi                       0.020880                         43   4
   43            dfftw_execute                         0.007955                      129   5
   44            map_backward                          0.011742                       86   5
   45              map_gather                            0.002544                     43   6
   46              map_scatter                           0.002668                     43   6
   47      set_dd_paw                           16.529813                             43   2
   48        set_rsgf_all                          0.000014                           43   3
   49      edwav                              1041.656662                             42   2
   50        phase                                 1.225102                          336   3
   51        fock_acc                           1029.837789                          504   3
   52          w1_gather_glb                         5.781379                        504   4
   53            w1_copy                               0.068205                      504   5
   54            fftwav_mpi                            0.618952                      504   5
   55              fftwav                                0.618478                    504   6
   56                fft3d                                 0.369362                  504   7
   57          w1_copy                               0.516529                       8064   4
   58          fftwav_mpi                            8.509326                       8064   4
   59            fftwav                                8.499706                     8064   5
   60              fft3d                                 6.121722                   8064   6
   61          fock_charge_mu                      255.978512                      18144   4
   62            racc0mu_hf                           58.201752                    18144   5
   63          fft3d_mpi                           454.767619                     590688   4
   64            fft3d                               454.024088                   590688   5
   65          apply_gfac_exchange                  49.029755                     290304   4
   66          vhamil_trace                        101.603706                     290304   4
   67          rpromu_hf                            43.855017                      18144   4
   68          calc_dllmm_trans                     42.852819                     290304   4
   69          overl_fock                            4.532841                     290304   4
   70          m_sum                                11.185985                        504   4
   71          overl1                                0.021969                        504   4
   72          vnlac0                                2.693949                        504   4
   73            gemm                                  2.206825                    12096   5
   74            work_mul_crexp                        0.469060                    12096   5
   75          fftext_mpi                            0.378934                        504   4
   76            fft3d_mpi                             0.348240                      504   5
   77              fft3d                                 0.347652                    504   6
   78        overl                                 0.022564                          840   3
   79        redis_proj                            0.155314                         4200   3
   80        redis_pw                              0.503684                         2520   3
   81        fftwav_mpi                            1.010774                         1008   3
   82          fftwav                                1.009947                       1008   4
   83            fft3d                                 0.684552                     1008   5
   84        hamilt_local                          0.714972                          504   3
   85          vhamil                                0.272778                        504   4
   86          kinhamil                              0.440972                        504   4
   87            fftext_mpi                            0.423971                      504   5
   88              fft3d_mpi                             0.387388                    504   6
   89                fft3d                                 0.386721                  504   7
   90        orth1                                 0.078861                          504   3
   91        vnlac0                                2.574511                          504   3
   92          gemm                                  2.109989                      12096   4
   93          work_mul_crexp                        0.449393                      12096   4
   94        proj1                                 2.302970                          504   3
   95        eccp                                  0.608963                         1512   3
   96        w1_dscal                              0.058434                          504   3
   97        pdssyex_zheevx                        0.497349                          336   3
   98        lincom                                0.388829                          672   3
   99        orthch                                0.333849                           42   3
  100          overl                                 0.009515                        336   4
  101          redis_proj                            0.037046                       1008   4
  102          orth1                                 0.141243                        672   4
  103          lincom                                0.102067                        336   4
  104        redis_pw_over_bands                   0.107789                           42   3
  105          redis_pw_all                          0.107761                         42   4
  106            redis_pw                              0.107446                      336   5
  107      eddiag                             1033.577204                             21   2
  108        phase                                 0.631284                          168   3
  109        fock_acc                           1032.403126                          504   3
  110          w1_gather_glb                         5.792338                        504   4
  111            w1_copy                               0.067746                      504   5
  112            fftwav_mpi                            0.630107                      504   5
  113              fftwav                                0.629599                    504   6
  114                fft3d                                 0.375857                  504   7
  115          w1_copy                               0.511222                       8064   4
  116          fftwav_mpi                            9.208373                       8064   4
  117            fftwav                                9.199169                     8064   5
  118              fft3d                                 6.876932                   8064   6
  119          fock_charge_mu                      255.589426                      18144   4
  120            racc0mu_hf                           59.144200                    18144   5
  121          fft3d_mpi                           455.118801                     590688   4
  122            fft3d                               454.425736                   590688   5
  123          apply_gfac_exchange                  49.298316                     290304   4
  124          vhamil_trace                        103.620044                     290304   4
  125          rpromu_hf                            43.617913                      18144   4
  126          calc_dllmm_trans                     42.978336                     290304   4
  127          overl_fock                            4.505800                     290304   4
  128          m_sum                                11.774606                        504   4
  129          overl1                                0.023710                        504   4
  130          vnlac0                                2.689857                        504   4
  131            gemm                                  2.207559                    12096   5
  132            work_mul_crexp                        0.465189                    12096   5
  133          fftext_mpi                            0.377880                        504   4
  134            fft3d_mpi                             0.346931                      504   5
  135              fft3d                                 0.346367                    504   6
  136        fftwav_mpi                            0.360823                          504   3
  137          fftwav                                0.360548                        504   4
  138            fft3d                                 0.311387                      504   5
  139        eccp                                  0.081120                          504   3
  140        w1_dot                                0.012118                          504   3
  141      force_and_stress                     73.476853                              1   2
  142        forloc                                0.006777                            1   3
  143        rspher_all                            0.009606                            3   3
  144        phase                                 0.028732                            8   3
  145        projxyz                               0.361302                            8   3
  146          phase                                 0.000002                          8   4
  147        w1_copy                               0.020459                          408   3
  148        fftwav_mpi                            0.408083                          408   3
  149          fftwav                                0.407530                        408   4
  150            fft3d                                 0.312022                      408   5
  151        fft3d_mpi                            22.582422                        28139   3
  152          fft3d                                22.536560                      28128   4
  153          fftbas_plan_mpi                       0.004745                         11   4
  154            dfftw_execute                         0.002080                       33   5
  155            map_backward                          0.001318                       12   5
  156              map_gather                            0.000334                      6   6
  157              map_scatter                           0.000369                      6   6
  158            map_forward                           0.001115                       10   5
  159              map_gather                            0.000362                      5   6
  160              map_scatter                           0.000262                      5   6
  161        apply_gfac                            2.123990                        13824   3
  162        rpro1_hf                             18.511978                        55296   3
  163        calc_dllmm_trans                     10.397211                        55296   3
  164        eccp_nl_fock                          1.720274                       995328   3
  165        fornl                                 0.508450                            1   3
  166          phase                                 0.029401                          8   4
  167        fordep                                0.003980                            1   3
  168          setdij_                               0.003890                          6   4
  169        setdij_                               0.000629                            1   3
  170        set_dd_paw                            0.384277                            1   3
  171          set_rsgf_all                          0.000000                          1   4
  172        forhar                                0.002173                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 948.082944     1231620
 fock_charge_mu                        394.221986       36288
 vhamil_trace                          205.223750      580608
 racc0mu_hf                            117.345952       36288
 apply_gfac_exchange                    98.328071      580608
 calc_dllmm_trans                       96.228367      635904
 fock_acc                               95.425953        1008
 rpromu_hf                              87.472930       36288
 m_sum                                  22.960592        1008
 rpro1_hf                               18.511978       55296
 total_time                             17.073320           1
 set_dd_paw                             16.914075          44
 force_and_stress                       16.406511           1
 w1_gather_glb                          10.188707        1008
 overl_fock                              9.038641      580608
 gemm                                    6.524374       36288
 fftwav                                  5.742803       19744
 proj1                                   2.400272         528
 apply_gfac                              2.123990       13824
 phase                                   1.945501         537
 eccp_nl_fock                            1.720274      995328
 fft3d_mpi                               1.526170     1212535
 work_mul_crexp                          1.383642       36288
 w1_copy                                 1.251134       19264
 edwav                                   1.234908          42
 eccp                                    0.690083        2016
 redis_pw                                0.622816        2872
 pdssyex_zheevx                          0.497349         336
 lincom                                  0.493539        1016
 fornl                                   0.479049           1
 projxyz                                 0.361300           8
 soft_charge_sym                         0.325287          43
 vhamil                                  0.272778         504
 orth1                                   0.223106        1192
 redis_proj                              0.195675        5232
 pw_charge                               0.186150        1548
 dfftw_execute                           0.115128        1977
 fftext_mpi                              0.098226        1512
 eddiag                                  0.088733          21
 w1_dscal                                0.058434         504
 vnlac0                                  0.050300        1512
 overl1                                  0.045679        1008
 orthch                                  0.045292          43
 depsum_sym                              0.043960          43
 spher                                   0.041196           1
 map_gather                              0.038759         745
 setdij_                                 0.038674          51
 map_scatter                             0.037442         745
 map_backward                            0.035453         700
 set_charge                              0.033450          43
 overl                                   0.032287        1184
 map_forward                             0.028794         618
 fftwav_mpi                              0.021830       19744
 kinhamil                                0.017002         504
 fftbas_plan_mpi                         0.014018         659
 w1_dot                                  0.012118         504
 rspher_all                              0.011666           4
 forloc                                  0.006777           1
 forhar                                  0.002173           1
 hamilt_local                            0.001222         504
 redis_pw_all                            0.000315          42
 brgrid                                  0.000098           1
 fordep                                  0.000090           1
 proj                                    0.000059           8
 redis_pw_over_bands                     0.000028          43
 set_rsgf_all                            0.000014          44
 ---------------------------------------------------------------
  summed up times    2184.54319405556     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           2184.543194           1
 fock_acc                             2062.240915        1008
 edwav                                1041.656662          42
 eddiag                               1033.577204          21
 fft3d                                 948.082944     1231620
 fft3d_mpi                             934.397882     1212535
 fock_charge_mu                        511.567938       36288
 vhamil_trace                          205.223750      580608
 racc0mu_hf                            117.345952       36288
 apply_gfac_exchange                    98.328071      580608
 calc_dllmm_trans                       96.228367      635904
 rpromu_hf                              87.472930       36288
 force_and_stress                       73.476853           1
 m_sum                                  22.960592        1008
 fftwav_mpi                             21.245459       19744
 fftwav                                 21.223629       19744
 rpro1_hf                               18.511978       55296
 set_dd_paw                             16.914090          44
 w1_gather_glb                          11.573717        1008
 overl_fock                              9.038641      580608
 vnlac0                                  7.958316        1512
 gemm                                    6.524374       36288
 proj1                                   2.400272         528
 apply_gfac                              2.123990       13824
 phase                                   1.945501         537
 set_charge                              1.741431          43
 eccp_nl_fock                            1.720274      995328
 soft_charge_sym                         1.595958          43
 work_mul_crexp                          1.383642       36288
 w1_copy                                 1.251134       19264
 fftext_mpi                              1.180784        1512
 hamilt_local                            0.714972         504
 eccp                                    0.690083        2016
 redis_pw                                0.622816        2872
 fornl                                   0.508450           1
 pdssyex_zheevx                          0.497349         336
 lincom                                  0.493539        1016
 kinhamil                                0.440972         504
 projxyz                                 0.361302           8
 orthch                                  0.356018          43
 vhamil                                  0.272778         504
 fftbas_plan_mpi                         0.269593         659
 orth1                                   0.223106        1192
 redis_proj                              0.195675        5232
 pw_charge                               0.186150        1548
 dfftw_execute                           0.115128        1977
 redis_pw_over_bands                     0.107789          43
 redis_pw_all                            0.107761          42
 proj                                    0.097361           8
 depsum_sym                              0.090047          43
 map_backward                            0.076720         700
 map_forward                             0.063728         618
 w1_dscal                                0.058434         504
 overl1                                  0.045679        1008
 spher                                   0.041196           1
 map_gather                              0.038759         745
 setdij_                                 0.038674          51
 map_scatter                             0.037442         745
 overl                                   0.032287        1184
 w1_dot                                  0.012118         504
 rspher_all                              0.011666           4
 forloc                                  0.006777           1
 fordep                                  0.003980           1
 forhar                                  0.002173           1
 brgrid                                  0.000098           1
 set_rsgf_all                            0.000014          44
 ---------------------------------------------------------------
 
Profiling took   1.658394  0.743546  0.003800  0.003741 seconds
Profiling took   1.762346 seconds
