 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:41:48
 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      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.102610  0.000000  0.000000      1.000000
  0.000000  0.107733  0.000000      1.000000
  0.102610  0.107733  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      4 k-points in 1st BZ
 the following      4 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.25000000   1 t-inv F
  0.500000  0.000000  0.000000    0.25000000   2 t-inv F
  0.000000  0.500000  0.000000    0.25000000   3 t-inv F
  0.500000  0.500000  0.000000    0.25000000   4 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   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       0.250
   0.10261041  0.00000000  0.00000000       0.250
   0.00000000  0.10773308  0.00000000       0.250
   0.10261041  0.10773308  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic                               
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 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 :   0.5000 0.0000 0.0000  plane waves:   10302
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   10322
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   10316

 maximum and minimum number of plane-waves per node :     10335    10302

 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)   5.76391397527177     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    72303. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      25798. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2196. kBytes
   wavefun   :       6174. kBytes
 
     INWAV:  cpu time    0.1090: real time    0.1090
 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    0.3879: real time    0.3877
    TRIAL :  cpu time    6.4320: real time    6.5655
    CORREC:  cpu time    6.6790: real time    6.6904
    CHARGE:  cpu time    0.0120: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time   13.5359: real time   13.6823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169974E+03  (-0.1449731E+01)
 number of electron      56.0000014 magnetization 
 augmentation part        0.3995882 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.56807807
  -exchange      EXHF   =       670.58549848
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.96834669    -2599.72979375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.38497661
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -216.99736284 eV

  energy without entropy =     -216.99736284  energy(sigma->0) =     -216.99736284
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4390: real time    6.4409
    CORREC:  cpu time    6.6440: real time    6.6421
    CHARGE:  cpu time    0.0100: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.5039: real time   15.7503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453285E+01  (-0.4659025E+00)
 number of electron      56.0000013 magnetization 
 augmentation part        0.4201190 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1216.83762519
  -exchange      EXHF   =       671.53781562
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2430.26006697    -2432.73278992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.80975544
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -218.45064754 eV

  energy without entropy =     -218.45064754  energy(sigma->0) =     -218.45064754
  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    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4500: real time    6.4471
    CORREC:  cpu time    6.6440: real time    6.6446
    CHARGE:  cpu time    0.0110: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.5149: real time   13.5156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4627359E+00  (-0.3246475E+00)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4525202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1219.74501918
  -exchange      EXHF   =       673.00962351
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2583.62353878    -2586.15416286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.77900410
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -218.91338342 eV

  energy without entropy =     -218.91338342  energy(sigma->0) =     -218.91338342
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time    6.4450: real time    6.4451
    CORREC:  cpu time    6.6360: real time    6.6357
    CHARGE:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   13.5039: real time   13.5059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3343179E+00  (-0.6537176E-01)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4563304 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.63070141
  -exchange      EXHF   =       675.96968415
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2558.84595313    -2561.45919712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.10508046
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.24770129 eV

  energy without entropy =     -219.24770129  energy(sigma->0) =     -219.24770129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0208
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4560: real time    6.4533
    CORREC:  cpu time    6.6320: real time    6.6371
    CHARGE:  cpu time    0.0120: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.5109: real time   13.5147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6526856E-01  (-0.4839539E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4609840 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.27518697
  -exchange      EXHF   =       676.30093401
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2536.01444157    -2538.63417718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.85062169
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.31296985 eV

  energy without entropy =     -219.31296985  energy(sigma->0) =     -219.31296985
  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    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4480: real time    6.4532
    CORREC:  cpu time    6.6320: real time    6.6344
    CHARGE:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   13.5009: real time   13.5112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4853270E-01  (-0.1930117E-01)
 number of electron      56.0000015 magnetization 
 augmentation part        0.4617286 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.00100715
  -exchange      EXHF   =       676.40817091
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2546.51961370    -2549.14489658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.27502384
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.36150255 eV

  energy without entropy =     -219.36150255  energy(sigma->0) =     -219.36150255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4420: real time    6.4385
    CORREC:  cpu time    6.6310: real time    6.6294
    CHARGE:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   13.4929: real time   13.4914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928951E-01  (-0.1239946E-01)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4626797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.09659096
  -exchange      EXHF   =       676.93879910
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2555.82793818    -2558.45884026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.72373854
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38079205 eV

  energy without entropy =     -219.38079205  energy(sigma->0) =     -219.38079205
  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    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4430: real time    6.4420
    CORREC:  cpu time    6.6310: real time    6.6315
    CHARGE:  cpu time    0.0110: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time   13.4959: real time   13.4976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240101E-01  (-0.4279601E-02)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4638623 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.99132010
  -exchange      EXHF   =       677.42667807
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2555.37198292    -2558.00974171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.32243267
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39319306 eV

  energy without entropy =     -219.39319306  energy(sigma->0) =     -219.39319306
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0208
    SETDIJ:  cpu time    0.3859: real time    0.3873
    TRIAL :  cpu time    6.4480: real time    6.4455
    CORREC:  cpu time    6.6420: real time    6.6392
    CHARGE:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   13.5109: real time   13.5081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4276817E-02  (-0.1914309E-02)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4650311 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.89499285
  -exchange      EXHF   =       677.46457327
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2554.87480208    -2557.51611065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.45738215
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39746988 eV

  energy without entropy =     -219.39746988  energy(sigma->0) =     -219.39746988
  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    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4420: real time    6.4433
    CORREC:  cpu time    6.6340: real time    6.6383
    CHARGE:  cpu time    0.0110: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time   13.4969: real time   13.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915344E-02  (-0.8660212E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4658843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.65608511
  -exchange      EXHF   =       677.43981424
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.52386482    -2559.16763288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67098672
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39938522 eV

  energy without entropy =     -219.39938522  energy(sigma->0) =     -219.39938522
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time    6.4370: real time    6.4384
    CORREC:  cpu time    6.6290: real time    6.6275
    CHARGE:  cpu time    0.0110: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.4889: real time   13.4901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8661339E-03  (-0.4203949E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4661784 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.61243842
  -exchange      EXHF   =       677.43749829
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.79600556    -2559.44133300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71162421
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40025136 eV

  energy without entropy =     -219.40025136  energy(sigma->0) =     -219.40025136
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0211
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time    6.4470: real time    6.4436
    CORREC:  cpu time    6.6380: real time    6.6382
    CHARGE:  cpu time    0.0120: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time   13.5069: real time   13.5060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4200114E-03  (-0.1774188E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4663701 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.68679738
  -exchange      EXHF   =       677.45510075
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2556.26085960    -2558.90680679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65466797
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40067137 eV

  energy without entropy =     -219.40067137  energy(sigma->0) =     -219.40067137
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0208
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time    6.4390: real time    6.4395
    CORREC:  cpu time    6.6330: real time    6.6305
    CHARGE:  cpu time    0.0120: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.4939: real time   13.4939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774500E-03  (-0.1023758E-03)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4664561 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76714113
  -exchange      EXHF   =       677.47219496
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.03815702    -2559.68468760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.59101248
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40084882 eV

  energy without entropy =     -219.40084882  energy(sigma->0) =     -219.40084882
  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    0.3869: real time    0.3873
    TRIAL :  cpu time    6.4430: real time    6.4402
    CORREC:  cpu time    6.6390: real time    6.6418
    CHARGE:  cpu time    0.0110: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   13.5039: real time   13.5062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023637E-03  (-0.4986949E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4665204 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78249532
  -exchange      EXHF   =       677.47742372
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.46300303    -2560.10989247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.58063056
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40095118 eV

  energy without entropy =     -219.40095118  energy(sigma->0) =     -219.40095118
  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    0.3879: real time    0.3872
    TRIAL :  cpu time    6.4380: real time    6.4401
    CORREC:  cpu time    6.6430: real time    6.6474
    CHARGE:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   13.5049: real time   13.5123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4986210E-04  (-0.3233963E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4666220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74967354
  -exchange      EXHF   =       677.47291102
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.62062392    -2560.26773179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.60877108
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40100104 eV

  energy without entropy =     -219.40100104  energy(sigma->0) =     -219.40100104
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3879: real time    0.3871
    TRIAL :  cpu time    6.4410: real time    6.4388
    CORREC:  cpu time    6.6420: real time    6.6397
    CHARGE:  cpu time    0.0110: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   13.5049: real time   13.5031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3233695E-04  (-0.1575033E-04)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4667591 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71135709
  -exchange      EXHF   =       677.46723788
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.61483264    -2560.26217480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.64121243
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40103338 eV

  energy without entropy =     -219.40103338  energy(sigma->0) =     -219.40103338
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0200: real time    0.0207
    SETDIJ:  cpu time    0.3879: real time    0.3874
    TRIAL :  cpu time    6.4420: real time    6.5598
    CORREC:  cpu time    6.6200: real time    6.6236
    CHARGE:  cpu time    0.0120: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.4849: real time   13.6078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574910E-04  (-0.9337021E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4668752 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.69855124
  -exchange      EXHF   =       677.46576823
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.80001138    -2560.44762111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65229681
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40104913 eV

  energy without entropy =     -219.40104913  energy(sigma->0) =     -219.40104913
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3869: real time    0.3874
    TRIAL :  cpu time    6.4410: real time    6.4374
    CORREC:  cpu time    6.6330: real time    6.6306
    CHARGE:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   13.4959: real time   13.4920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9337330E-05  (-0.4135163E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4669163 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.69671590
  -exchange      EXHF   =       677.46624417
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.98462758    -2560.63244332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65441142
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40105847 eV

  energy without entropy =     -219.40105847  energy(sigma->0) =     -219.40105847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0210: real time    0.0207
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time    6.4320: real time    6.4378
    CORREC:  cpu time    6.6310: real time    6.6312
    CHARGE:  cpu time    0.0110: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.4840: real time   13.4930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4135123E-05  (-0.1990501E-05)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4669250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.69275490
  -exchange      EXHF   =       677.46592093
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2558.03176845    -2560.67964360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65799390
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40106260 eV

  energy without entropy =     -219.40106260  energy(sigma->0) =     -219.40106260
  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    0.3859: real time    0.3876
    TRIAL :  cpu time    6.4500: real time    6.4495
    CORREC:  cpu time    6.6340: real time    6.6323
    CHARGE:  cpu time    0.0110: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   13.5049: real time   13.5060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1990495E-05  (-0.9567400E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4669337 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.68705900
  -exchange      EXHF   =       677.46494913
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2558.04343562    -2560.69131785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66271291
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40106459 eV

  energy without entropy =     -219.40106459  energy(sigma->0) =     -219.40106459
  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    0.3869: real time    0.3871
    TRIAL :  cpu time    6.4330: real time    6.4302
    CORREC:  cpu time    6.6320: real time    6.6307
    CHARGE:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   13.4860: real time   13.4845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9567523E-06  (-0.5915456E-06)
 number of electron      56.0000016 magnetization 
 augmentation part        0.4669463 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.68355173
  -exchange      EXHF   =       677.46416650
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2558.08640142    -2560.73430523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66541694
  atomic energy  EATOM  =      2354.43430136
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40106555 eV

  energy without entropy =     -219.40106555  energy(sigma->0) =     -219.40106555
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6064


 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 -86.9043       2 -86.9043       3 -86.9044       4 -86.9043       5 -79.4386
       6 -79.4386       7 -79.4386       8 -79.4386       9 -20.6555      10 -20.6555
      11 -20.6555      12 -20.6555      13 -17.8679      14 -17.8679      15 -17.8679
      16 -17.8679      17 -18.0636      18 -18.0636      19 -18.0636      20 -18.0636
      21 -18.0053      22 -18.0053      23 -18.0053      24 -18.0052
 
 
 
 E-fermi :  -7.8078     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2617      2.00000
      2     -33.2106      2.00000
      3     -32.4897      2.00000
      4     -32.4496      2.00000
      5     -21.3997      2.00000
      6     -21.2116      2.00000
      7     -21.0053      2.00000
      8     -20.7406      2.00000
      9     -15.7337      2.00000
     10     -15.4424      2.00000
     11     -14.5112      2.00000
     12     -14.5059      2.00000
     13     -13.4248      2.00000
     14     -13.3923      2.00000
     15     -12.7605      2.00000
     16     -12.7087      2.00000
     17     -12.6332      2.00000
     18     -12.3174      2.00000
     19     -11.9153      2.00000
     20     -11.6981      2.00000
     21     -10.0565      2.00000
     22      -9.9322      2.00000
     23      -9.2692      2.00000
     24      -8.9629      2.00000
     25      -8.7306      2.00000
     26      -8.1908      2.00000
     27      -8.0738      2.00000
     28      -7.9550      2.00000
     29       8.0815      0.00000
     30       8.3363      0.00000
     31       8.9878      0.00000
     32       9.4680      0.00000
     33      10.5623      0.00000
     34      11.8981      0.00000
     35      12.2906      0.00000
     36      12.3419      0.00000
     37      12.3926      0.00000
     38      13.0549      0.00000
     39      13.5955      0.00000
     40      13.7839      0.00000
     41      13.8566      0.00000
     42      14.5403      0.00000
     43      14.5707      0.00000
     44      14.8343      0.00000
     45      15.5050      0.00000
     46      15.5840      0.00000
     47      15.7293      0.00000
     48      16.9168      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2159      2.00000
      2     -33.2159      2.00000
      3     -32.4658      2.00000
      4     -32.4658      2.00000
      5     -21.2652      2.00000
      6     -21.2652      2.00000
      7     -21.2236      2.00000
      8     -21.2236      2.00000
      9     -15.5396      2.00000
     10     -15.5396      2.00000
     11     -14.1635      2.00000
     12     -14.1635      2.00000
     13     -13.5473      2.00000
     14     -13.5473      2.00000
     15     -12.9758      2.00000
     16     -12.9758      2.00000
     17     -12.1834      2.00000
     18     -12.1834      2.00000
     19     -11.9424      2.00000
     20     -11.9424      2.00000
     21      -9.9827      2.00000
     22      -9.9827      2.00000
     23      -8.6619      2.00000
     24      -8.6619      2.00000
     25      -8.3853      2.00000
     26      -8.3853      2.00000
     27      -7.9876      2.00000
     28      -7.9876      2.00000
     29       7.9030      0.00000
     30       7.9030      0.00000
     31       9.2815      0.00000
     32       9.2815      0.00000
     33      10.3397      0.00000
     34      10.3397      0.00000
     35      11.3215      0.00000
     36      11.3215      0.00000
     37      12.1735      0.00000
     38      12.1735      0.00000
     39      13.6052      0.00000
     40      13.6053      0.00000
     41      14.6377      0.00000
     42      14.6381      0.00000
     43      14.8378      0.00000
     44      14.8382      0.00000
     45      15.2574      0.00000
     46      15.2602      0.00000
     47      17.1304      0.00000
     48      17.1732      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8715      2.00000
      2     -32.8716      2.00000
      3     -32.8521      2.00000
      4     -32.8521      2.00000
      5     -21.1214      2.00000
      6     -21.1214      2.00000
      7     -21.0341      2.00000
      8     -21.0341      2.00000
      9     -15.1914      2.00000
     10     -15.1914      2.00000
     11     -15.0329      2.00000
     12     -15.0329      2.00000
     13     -13.2711      2.00000
     14     -13.2711      2.00000
     15     -12.7646      2.00000
     16     -12.7646      2.00000
     17     -12.4855      2.00000
     18     -12.4855      2.00000
     19     -11.7222      2.00000
     20     -11.7222      2.00000
     21     -10.0183      2.00000
     22     -10.0183      2.00000
     23      -9.3949      2.00000
     24      -9.3949      2.00000
     25      -8.5210      2.00000
     26      -8.5210      2.00000
     27      -8.0044      2.00000
     28      -8.0044      2.00000
     29       9.4141      0.00000
     30       9.4141      0.00000
     31      10.4882      0.00000
     32      10.4882      0.00000
     33      11.1855      0.00000
     34      11.1855      0.00000
     35      11.7870      0.00000
     36      11.7870      0.00000
     37      12.8423      0.00000
     38      12.8423      0.00000
     39      13.1378      0.00000
     40      13.1378      0.00000
     41      13.8227      0.00000
     42      13.8233      0.00000
     43      14.5487      0.00000
     44      14.5486      0.00000
     45      15.4251      0.00000
     46      15.4251      0.00000
     47      15.9826      0.00000
     48      16.0124      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8548      2.00000
      2     -32.8548      2.00000
      3     -32.8423      2.00000
      4     -32.8423      2.00000
      5     -21.2724      2.00000
      6     -21.2724      2.00000
      7     -21.1901      2.00000
      8     -21.1901      2.00000
      9     -15.0378      2.00000
     10     -15.0378      2.00000
     11     -14.7518      2.00000
     12     -14.7518      2.00000
     13     -13.5054      2.00000
     14     -13.5054      2.00000
     15     -13.1255      2.00000
     16     -13.1255      2.00000
     17     -12.0409      2.00000
     18     -12.0409      2.00000
     19     -12.0109      2.00000
     20     -12.0109      2.00000
     21      -9.4892      2.00000
     22      -9.4892      2.00000
     23      -9.4603      2.00000
     24      -9.4603      2.00000
     25      -8.2544      2.00000
     26      -8.2544      2.00000
     27      -8.0129      2.00000
     28      -8.0129      2.00000
     29       9.5449      0.00000
     30       9.5449      0.00000
     31       9.8016      0.00000
     32       9.8016      0.00000
     33      10.3823      0.00000
     34      10.3823      0.00000
     35      11.3047      0.00000
     36      11.3047      0.00000
     37      12.5183      0.00000
     38      12.5183      0.00000
     39      12.9378      0.00000
     40      12.9378      0.00000
     41      14.4106      0.00000
     42      14.4116      0.00000
     43      15.0223      0.00000
     44      15.0225      0.00000
     45      15.4573      0.00000
     46      15.4838      0.00000
     47      16.8116      0.00000
     48      16.9895      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   0.398   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   0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.398   0.007   0.121  -0.002   0.016   0.025  -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   1.075  -0.142  -0.001   0.054  -0.002  -0.000   0.017   0.001  -0.008   0.006   0.000  -0.016
 -0.122   0.001   0.025   0.020  -0.142   0.865   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    0.0090: real time    0.0089
    FORHF :  cpu time    8.5167: real time    8.5182
    FORNL :  cpu time    0.2730: real time    0.2730
    FORCOR:  cpu time    0.4059: real time    0.4057
    OFIELD:  cpu time    0.0000: 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 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+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
 -----------------------------------------------------------------------------------------------
   0.365E-04 0.113E-03 0.125E-04   0.284E-13 -.284E-13 0.355E-13   0.355E-14 0.888E-15 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.709916     -0.984879     -1.347156
      1.53639      2.28621      5.36903         0.709916      0.984879     -1.347156
      3.97279      0.03434      3.49807         0.709916     -0.984879      1.347156
      3.33641      4.60676      7.93162        -0.709916      0.984879      1.347156
      2.16840      2.20452      1.52603         6.056922     -4.142445      0.434008
      0.26800      2.43658      5.95958        -6.056922      4.142445      0.434008
      2.70440      4.52507      2.90752        -6.056922     -4.142445     -0.434008
      4.60480      0.11603      7.34107         6.056922      4.142445     -0.434008
      2.40716      3.03203      2.05362        -0.717448     -1.968913     -1.330777
      0.02924      1.60907      6.48717         0.717448      1.968913     -1.330777
      2.46564      0.71148      2.37993         0.717448     -1.968913      1.330777
      4.84356      3.92962      6.81348        -0.717448      1.968913      1.330777
      0.73287      1.45081      0.35202        -0.099062      0.304729      0.206075
      1.70353      3.19029      4.78557         0.099062     -0.304729      0.206075
      4.13993      3.77136      4.08153         0.099062      0.304729     -0.206075
      3.16927      0.86974      8.51508        -0.099062     -0.304729     -0.206075
      0.14082      2.42126      1.66879        -0.625701      0.345505      0.456326
      2.29558      2.21984      6.10234         0.625701     -0.345505      0.456326
      4.73198      0.10071      2.76476         0.625701      0.345505     -0.456326
      2.57722      4.54039      7.19831        -0.625701     -0.345505     -0.456326
      0.89513      3.16894      0.24385        -0.194756      0.516352     -0.005141
      1.54127      1.47216      4.67739         0.194756     -0.516352     -0.005141
      3.97767      0.84839      4.18970         0.194756      0.516352      0.005141
      3.33153      3.79271      8.62325        -0.194756     -0.516352      0.005141
 -----------------------------------------------------------------------------------
    total drift:                                0.000036      0.000113      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.40106555 eV

  energy  without entropy=     -219.40106555  energy(sigma->0) =     -219.40106555
 


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


    POTLOK:  cpu time    0.4079: real time    0.4079


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


     LOOP+:  cpu time  293.9453: real time  298.8173
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    72966. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      25798. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2859. kBytes
   wavefun   :       6174. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      295.833
                            User time (sec):      294.419
                          System time (sec):        1.414
                         Elapsed time (sec):      300.812
  
                   Maximum memory used (kb):      145528.
                   Average memory used (kb):           0.
  
                          Minor page faults:        63700
                          Major page faults:            0
                 Voluntary context switches:         7579
 
 PROFILE, used timers:     171
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                          300.816503                                1   1
    2      rspher_all                            0.002165                              1   2
    3      brgrid                                0.000100                              1   2
    4      fft3d_mpi                             0.261266                            562   2
    5        fftbas_plan_mpi                       0.228788                          562   3
    6          dfftw_execute                         0.099873                       1686   4
    7          map_backward                          0.053304                        516   4
    8            map_gather                            0.014457                      258   5
    9            map_scatter                           0.015523                      258   5
   10          map_forward                           0.064012                        608   4
   11            map_gather                            0.016810                      347   5
   12            map_scatter                           0.017758                      347   5
   13      spher                                 0.021066                              1   2
   14      phase                                 0.016222                              5   2
   15      setdij_                               0.034209                             44   2
   16      proj                                  0.051394                              4   2
   17        proj1                                 0.051359                           12   3
   18      orthch                                0.011646                              1   2
   19        overl                                 0.000120                            4   3
   20        redis_proj                            0.001780                           12   3
   21        redis_pw                              0.005896                            8   3
   22        orth1                                 0.001612                            8   3
   23        lincom                                0.001434                            4   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            0.525099                             43   2
   26        soft_charge_sym                       0.425967                           43   3
   27          w1_copy                               0.013145                        344   4
   28          fftwav_mpi                            0.258566                        344   4
   29            fftwav                                0.258353                      344   5
   30              fft3d                                 0.214937                    344   6
   31          pw_charge                             0.041311                        344   4
   32          fft3d_mpi                             0.029354                         43   4
   33            fftbas_plan_mpi                       0.017173                       43   5
   34              dfftw_execute                         0.005535                    129   6
   35              map_backward                          0.010478                     86   6
   36                map_gather                            0.004531                   86   7
   37                map_scatter                           0.000612                   86   7
   38        depsum_sym                            0.042328                           43   3
   39          w1_copy                               0.027740                        516   4
   40        fft3d_mpi                             0.021775                           43   3
   41          fftbas_plan_mpi                       0.020659                         43   4
   42            dfftw_execute                         0.007960                      129   5
   43            map_backward                          0.011497                       86   5
   44              map_gather                            0.002529                     43   6
   45              map_scatter                           0.002676                     43   6
   46      set_dd_paw                           16.613572                             43   2
   47        set_rsgf_all                          0.000018                           43   3
   48      edwav                               135.818335                             42   2
   49        phase                                 0.660203                          168   3
   50        fock_acc                            129.667847                          252   3
   51          w1_gather_glb                         2.868754                        252   4
   52            w1_copy                               0.033031                      252   5
   53            fftwav_mpi                            0.302391                      252   5
   54              fftwav                                0.302156                    252   6
   55                fft3d                                 0.184353                  252   7
   56          w1_copy                               0.113884                       2016   4
   57          fftwav_mpi                            1.972630                       2016   4
   58            fftwav                                1.970588                     2016   5
   59              fft3d                                 1.465952                   2016   6
   60          fock_charge_mu                       34.930842                       2016   4
   61            racc0mu_hf                            7.022861                     2016   5
   62          fft3d_mpi                            50.174811                      64512   4
   63            fft3d                                50.104020                    64512   5
   64          apply_gfac_exchange                   5.413625                      32256   4
   65          vhamil_trace                         10.928839                      32256   4
   66          rpromu_hf                             4.831760                       2016   4
   67          calc_dllmm_trans                      4.181523                      32256   4
   68          overl_fock                            0.508704                      32256   4
   69          m_sum                                 5.573875                        252   4
   70          overl1                                0.010060                        252   4
   71          vnlac0                                1.374667                        252   4
   72            gemm                                  1.115165                     6048   5
   73            work_mul_crexp                        0.249933                     6048   5
   74          fftext_mpi                            0.190562                        252   4
   75            fft3d_mpi                             0.174117                      252   5
   76              fft3d                                 0.173856                    252   6
   77        overl                                 0.013282                          420   3
   78        redis_proj                            0.067357                         2100   3
   79        redis_pw                              0.208335                         1260   3
   80        fftwav_mpi                            0.537136                          504   3
   81          fftwav                                0.536676                        504   4
   82            fft3d                                 0.379853                      504   5
   83        hamilt_local                          0.381031                          252   3
   84          vhamil                                0.159698                        252   4
   85          kinhamil                              0.220412                        252   4
   86            fftext_mpi                            0.207870                      252   5
   87              fft3d_mpi                             0.184376                    252   6
   88                fft3d                                 0.184049                  252   7
   89        orth1                                 0.040014                          252   3
   90        vnlac0                                1.366681                          252   3
   91          gemm                                  1.118757                       6048   4
   92          work_mul_crexp                        0.240299                       6048   4
   93        proj1                                 1.238966                          252   3
   94        eccp                                  0.292881                          756   3
   95        w1_dscal                              0.028160                          252   3
   96        pdssyex_zheevx                        0.254696                          168   3
   97        lincom                                0.201345                          336   3
   98        orthch                                0.167290                           42   3
   99          overl                                 0.005592                        168   4
  100          redis_proj                            0.016371                        504   4
  101          orth1                                 0.071651                        336   4
  102          lincom                                0.053062                        168   4
  103        redis_pw_over_bands                   0.043148                           42   3
  104          redis_pw_all                          0.043131                         42   4
  105            redis_pw                              0.042963                      168   5
  106      eddiag                              130.143080                             21   2
  107        phase                                 0.305152                           84   3
  108        fock_acc                            129.565010                          252   3
  109          w1_gather_glb                         2.894985                        252   4
  110            w1_copy                               0.033527                      252   5
  111            fftwav_mpi                            0.299196                      252   5
  112              fftwav                                0.298950                    252   6
  113                fft3d                                 0.172688                  252   7
  114          w1_copy                               0.116759                       2016   4
  115          fftwav_mpi                            2.162758                       2016   4
  116            fftwav                                2.160723                     2016   5
  117              fft3d                                 1.636521                   2016   6
  118          fock_charge_mu                       34.630134                       2016   4
  119            racc0mu_hf                            6.999946                     2016   5
  120          fft3d_mpi                            49.910930                      64512   4
  121            fft3d                                49.836670                    64512   5
  122          apply_gfac_exchange                   5.317024                      32256   4
  123          vhamil_trace                         11.179879                      32256   4
  124          rpromu_hf                             4.839172                       2016   4
  125          calc_dllmm_trans                      4.178191                      32256   4
  126          overl_fock                            0.508929                      32256   4
  127          m_sum                                 5.688061                        252   4
  128          overl1                                0.010717                        252   4
  129          vnlac0                                1.367033                        252   4
  130            gemm                                  1.108271                     6048   5
  131            work_mul_crexp                        0.249850                     6048   5
  132          fftext_mpi                            0.189516                        252   4
  133            fft3d_mpi                             0.173685                      252   5
  134              fft3d                                 0.173406                    252   6
  135        fftwav_mpi                            0.185130                          252   3
  136          fftwav                                0.184966                        252   4
  137            fft3d                                 0.157094                      252   5
  138        eccp                                  0.041221                          252   3
  139        w1_dot                                0.006522                          252   3
  140      force_and_stress                      9.209400                              1   2
  141        forloc                                0.008882                            1   3
  142        rspher_all                            0.009706                            3   3
  143        phase                                 0.014981                            4   3
  144        projxyz                               0.188537                            4   3
  145          phase                                 0.000001                          4   4
  146        w1_copy                               0.005862                          108   3
  147        fftwav_mpi                            0.111144                          108   3
  148          fftwav                                0.111007                        108   4
  149            fft3d                                 0.084586                      108   5
  150        fft3d_mpi                             2.545572                         3083   3
  151          fft3d                                 2.535830                       3072   4
  152          fftbas_plan_mpi                       0.004906                         11   4
  153            dfftw_execute                         0.002087                       33   5
  154            map_backward                          0.001349                       12   5
  155              map_gather                            0.000343                      6   6
  156              map_scatter                           0.000361                      6   6
  157            map_forward                           0.001230                       10   5
  158              map_gather                            0.000368                      5   6
  159              map_scatter                           0.000262                      5   6
  160        apply_gfac                            0.235149                         1536   3
  161        rpro1_hf                              2.158573                         6144   3
  162        calc_dllmm_trans                      1.071441                         6144   3
  163        eccp_nl_fock                          0.193933                       110592   3
  164        fornl                                 0.268840                            1   3
  165          phase                                 0.014882                          4   4
  166        fordep                                0.004031                            1   3
  167          setdij_                               0.003931                          6   4
  168        setdij_                               0.000633                            1   3
  169        set_dd_paw                            0.384631                            1   3
  170          set_rsgf_all                          0.000001                          1   4
  171        forhar                                0.002192                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 107.303817      138596
 fock_charge_mu                         55.538169        4032
 vhamil_trace                           22.108719       64512
 set_dd_paw                             16.998183          44
 racc0mu_hf                             14.022807        4032
 fock_acc                               13.164233         504
 m_sum                                  11.261937         504
 apply_gfac_exchange                    10.730649       64512
 rpromu_hf                               9.670932        4032
 calc_dllmm_trans                        9.431155       70656
 total_time                              8.108948           1
 w1_gather_glb                           5.095594         504
 gemm                                    3.342192       18144
 rpro1_hf                                2.158573        6144
 force_and_stress                        2.005294           1
 fftwav                                  1.527435        5744
 proj1                                   1.290325         264
 overl_fock                              1.017633       64512
 phase                                   1.011441         269
 work_mul_crexp                          0.740083       18144
 edwav                                   0.649961          42
 w1_copy                                 0.343947        5504
 eccp                                    0.334102        1008
 redis_pw                                0.257194        1436
 lincom                                  0.255841         508
 pdssyex_zheevx                          0.254696         168
 fornl                                   0.253958           1
 apply_gfac                              0.235149        1536
 fft3d_mpi                               0.196528      133511
 eccp_nl_fock                            0.193933      110592
 projxyz                                 0.188536           4
 vhamil                                  0.159698         252
 dfftw_execute                           0.115455        1977
 orth1                                   0.113277         596
 redis_proj                              0.085509        2616
 soft_charge_sym                         0.083591          43
 fftext_mpi                              0.055771         756
 pw_charge                               0.041311         344
 eddiag                                  0.040045          21
 map_gather                              0.039038         745
 setdij_                                 0.038773          51
 map_scatter                             0.037191         745
 map_backward                            0.035596         700
 set_charge                              0.035029          43
 map_forward                             0.030045         618
 w1_dscal                                0.028160         252
 vnlac0                                  0.026107         756
 orthch                                  0.021418          43
 spher                                   0.021066           1
 overl1                                  0.020777         504
 overl                                   0.018994         592
 depsum_sym                              0.014588          43
 fftbas_plan_mpi                         0.014201         659
 kinhamil                                0.012542         252
 rspher_all                              0.011871           4
 forloc                                  0.008882           1
 w1_dot                                  0.006522         252
 fftwav_mpi                              0.005530        5744
 forhar                                  0.002192           1
 hamilt_local                            0.000921         252
 redis_pw_all                            0.000169          42
 fordep                                  0.000101           1
 brgrid                                  0.000100           1
 proj                                    0.000035           4
 set_rsgf_all                            0.000019          44
 redis_pw_over_bands                     0.000017          43
 ---------------------------------------------------------------
  summed up times    300.816502809525     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                            300.816503           1
 fock_acc                              259.232857         504
 edwav                                 135.818335          42
 eddiag                                130.143080          21
 fft3d                                 107.303817      138596
 fft3d_mpi                             103.475885      133511
 fock_charge_mu                         69.560976        4032
 vhamil_trace                           22.108719       64512
 set_dd_paw                             16.998203          44
 racc0mu_hf                             14.022807        4032
 m_sum                                  11.261937         504
 apply_gfac_exchange                    10.730649       64512
 rpromu_hf                               9.670932        4032
 calc_dllmm_trans                        9.431155       70656
 force_and_stress                        9.209400           1
 fftwav_mpi                              5.828950        5744
 fftwav                                  5.823420        5744
 w1_gather_glb                           5.763739         504
 vnlac0                                  4.108382         756
 gemm                                    3.342192       18144
 rpro1_hf                                2.158573        6144
 proj1                                   1.290325         264
 overl_fock                              1.017633       64512
 phase                                   1.011441         269
 work_mul_crexp                          0.740083       18144
 fftext_mpi                              0.587948         756
 set_charge                              0.525099          43
 soft_charge_sym                         0.425967          43
 hamilt_local                            0.381031         252
 w1_copy                                 0.343947        5504
 eccp                                    0.334102        1008
 fftbas_plan_mpi                         0.271526         659
 fornl                                   0.268840           1
 redis_pw                                0.257194        1436
 lincom                                  0.255841         508
 pdssyex_zheevx                          0.254696         168
 apply_gfac                              0.235149        1536
 kinhamil                                0.220412         252
 eccp_nl_fock                            0.193933      110592
 projxyz                                 0.188537           4
 orthch                                  0.178936          43
 vhamil                                  0.159698         252
 dfftw_execute                           0.115455        1977
 orth1                                   0.113277         596
 redis_proj                              0.085509        2616
 map_backward                            0.076628         700
 map_forward                             0.065242         618
 proj                                    0.051394           4
 redis_pw_over_bands                     0.043148          43
 redis_pw_all                            0.043131          42
 depsum_sym                              0.042328          43
 pw_charge                               0.041311         344
 map_gather                              0.039038         745
 setdij_                                 0.038773          51
 map_scatter                             0.037191         745
 w1_dscal                                0.028160         252
 spher                                   0.021066           1
 overl1                                  0.020777         504
 overl                                   0.018994         592
 rspher_all                              0.011871           4
 forloc                                  0.008882           1
 w1_dot                                  0.006522         252
 fordep                                  0.004031           1
 forhar                                  0.002192           1
 brgrid                                  0.000100           1
 set_rsgf_all                            0.000019          44
 ---------------------------------------------------------------
 
Profiling took   0.191538  0.089531  0.003823  0.003763 seconds
Profiling took   0.205705 seconds
