 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:47:15
 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=    0.0058 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0205 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0015 (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 =  90720
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2922
   dimension x,y,z NGX =    36 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    72 NGYF=   72 NGZF=  140
   support grid    NGXF=    72 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    36 NGY =   34 NGZ =   65
 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  =  900.0 eV  66.15 Ry    8.13 a.u.  11.92 11.35 21.69*2*pi/ulx,y,z
   ENINI  =  900.0     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  :      900.00
  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  :      900.00
  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:   12323
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   12300
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   12270
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   12300

 maximum and minimum number of plane-waves per node :     12323    12270

 maximum number of plane-waves:     12323
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   11   IZMAX=   21
   IXMIN=  -12   IYMIN=  -11   IZMIN=  -21

 WARNING: aliasing errors must be expected set NGX to  48 to avoid them
 WARNING: aliasing errors must be expected set NGY to  46 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  86 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   3600.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   3600.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   3600.0
 Maximum index for augmentation-charges in exchange          656
 HFRCUT set to (new)   5.76391397527177     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    80641. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30790. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2716. kBytes
   wavefun   :       7326. kBytes
 
     INWAV:  cpu time    0.1300: real time    0.1302
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 43
  (NGX  = 72   NGY  = 72   NGZ  =140)
  gives a total of  22747 points

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


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


 Maximum index for augmentation-charges          368 (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    0.0290: real time    0.0298
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time    8.7227: real time    8.7859
    CORREC:  cpu time    8.8357: real time    8.8740
    CHARGE:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   17.9953: real time   18.0977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169969E+03  (-0.1362969E+01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4090210 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.67493005
  -exchange      EXHF   =       670.55956631
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.70181195    -2619.49491026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.40242832
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -216.99694061 eV

  energy without entropy =     -216.99694061  energy(sigma->0) =     -216.99694061
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3870
    TRIAL :  cpu time    8.6797: real time    8.6818
    CORREC:  cpu time    8.8067: real time    8.8041
    CHARGE:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   17.9193: real time   17.9210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364140E+01  (-0.4905329E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4230840 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1217.61877035
  -exchange      EXHF   =       671.48875829
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2434.44402458    -2436.93380490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.05523766
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -218.36108029 eV

  energy without entropy =     -218.36108029  energy(sigma->0) =     -218.36108029
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    8.6607: real time    8.6687
    CORREC:  cpu time    8.7927: real time    8.7951
    CHARGE:  cpu time    0.0170: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.8883: real time   17.8988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4864103E+00  (-0.3720114E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4627266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1219.15014907
  -exchange      EXHF   =       672.72234720
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.17069445    -2595.70461763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.19971532
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -218.84749062 eV

  energy without entropy =     -218.84749062  energy(sigma->0) =     -218.84749062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3870
    TRIAL :  cpu time    8.6697: real time    8.6660
    CORREC:  cpu time    8.8037: real time    8.8008
    CHARGE:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   17.9053: real time   17.9022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3823165E+00  (-0.6898586E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4661601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.00674122
  -exchange      EXHF   =       675.73609117
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.53934426    -2580.17749010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.63496100
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.22980714 eV

  energy without entropy =     -219.22980714  energy(sigma->0) =     -219.22980714
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3871
    TRIAL :  cpu time    8.6667: real time    8.6651
    CORREC:  cpu time    8.7987: real time    8.7974
    CHARGE:  cpu time    0.0150: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   17.8943: real time   19.3968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6877963E-01  (-0.6017723E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4690892 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.81394627
  -exchange      EXHF   =       676.10552799
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2552.34153099    -2554.98641841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.25923082
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.29858677 eV

  energy without entropy =     -219.29858677  energy(sigma->0) =     -219.29858677
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time    8.6597: real time    8.6566
    CORREC:  cpu time    8.7967: real time    8.8072
    CHARGE:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   17.8903: real time   17.8993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6032412E-01  (-0.1993190E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4714161 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.64189257
  -exchange      EXHF   =       676.27767651
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2558.24787700    -2560.89364095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.66288063
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35891089 eV

  energy without entropy =     -219.35891089  energy(sigma->0) =     -219.35891089
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6637: real time    8.6655
    CORREC:  cpu time    8.8057: real time    8.8022
    CHARGE:  cpu time    0.0160: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.9013: real time   17.9024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1990375E-01  (-0.1727312E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4720535 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1232.70189424
  -exchange      EXHF   =       676.78197799
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.55059419    -2580.20522210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.11822023
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37881464 eV

  energy without entropy =     -219.37881464  energy(sigma->0) =     -219.37881464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6717: real time    8.6693
    CORREC:  cpu time    8.7967: real time    8.7970
    CHARGE:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   17.9003: real time   17.9019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727822E-01  (-0.4950523E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4736486 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.07749006
  -exchange      EXHF   =       677.38775384
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2573.04532365    -2575.70761148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.35801857
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39609286 eV

  energy without entropy =     -219.39609286  energy(sigma->0) =     -219.39609286
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6697: real time    8.6654
    CORREC:  cpu time    8.7957: real time    8.7984
    CHARGE:  cpu time    0.0170: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.8973: real time   17.8985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4948932E-02  (-0.3099246E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4753995 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.03481887
  -exchange      EXHF   =       677.43400575
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2572.39462890    -2575.06147762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.44732971
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40104179 eV

  energy without entropy =     -219.40104179  energy(sigma->0) =     -219.40104179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3879: real time    0.3873
    TRIAL :  cpu time    8.6627: real time    8.6692
    CORREC:  cpu time    8.8107: real time    8.8100
    CHARGE:  cpu time    0.0160: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.9063: real time   17.9140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3102322E-02  (-0.1017505E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4763529 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73290645
  -exchange      EXHF   =       677.40764305
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2574.22472010    -2576.89548449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72206608
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40414412 eV

  energy without entropy =     -219.40414412  energy(sigma->0) =     -219.40414412
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6687: real time    8.6648
    CORREC:  cpu time    8.8007: real time    8.7993
    CHARGE:  cpu time    0.0160: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.9013: real time   17.8984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017141E-02  (-0.8367869E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4772018 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.67916551
  -exchange      EXHF   =       677.40629560
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2575.14815110    -2577.82085637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77353584
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40516126 eV

  energy without entropy =     -219.40516126  energy(sigma->0) =     -219.40516126
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6787: real time    8.6791
    CORREC:  cpu time    8.8067: real time    8.8027
    CHARGE:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   17.9193: real time   17.9169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8365090E-03  (-0.2529559E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4774680 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73855047
  -exchange      EXHF   =       677.42466214
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2575.25335082    -2577.92790836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73150165
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40599777 eV

  energy without entropy =     -219.40599777  energy(sigma->0) =     -219.40599777
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    8.6717: real time    8.6772
    CORREC:  cpu time    8.8097: real time    8.8142
    CHARGE:  cpu time    0.0170: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time   17.9153: real time   18.0836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2528234E-03  (-0.1963803E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4777097 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81218366
  -exchange      EXHF   =       677.44051761
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2575.66959247    -2578.34498234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67314443
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40625059 eV

  energy without entropy =     -219.40625059  energy(sigma->0) =     -219.40625059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6777: real time    8.6746
    CORREC:  cpu time    8.8087: real time    8.8077
    CHARGE:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   17.9193: real time   17.9175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964132E-03  (-0.8446065E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4779379 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.86453376
  -exchange      EXHF   =       677.45203514
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2576.21316547    -2578.88948996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.63157366
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40644700 eV

  energy without entropy =     -219.40644700  energy(sigma->0) =     -219.40644700
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3879: real time    0.3870
    TRIAL :  cpu time    8.6857: real time    8.6846
    CORREC:  cpu time    8.8257: real time    8.8234
    CHARGE:  cpu time    0.0170: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time   17.9453: real time   17.9428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8439928E-04  (-0.5995895E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4781803 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.85796586
  -exchange      EXHF   =       677.45118038
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2576.97580496    -2579.65285158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.63664906
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40653140 eV

  energy without entropy =     -219.40653140  energy(sigma->0) =     -219.40653140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6417: real time    8.6426
    CORREC:  cpu time    8.8037: real time    8.8061
    CHARGE:  cpu time    0.0160: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   17.8783: real time   20.7512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5997148E-04  (-0.3419760E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4783810 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81349642
  -exchange      EXHF   =       677.44378176
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.42760903    -2580.10535805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67307744
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40659137 eV

  energy without entropy =     -219.40659137  energy(sigma->0) =     -219.40659137
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0271
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6767: real time    8.6783
    CORREC:  cpu time    8.8107: real time    8.8077
    CHARGE:  cpu time    0.0160: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.9193: real time   17.9209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3419084E-04  (-0.2042491E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4786246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78214215
  -exchange      EXHF   =       677.43905428
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.60638755    -2580.28465580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69921921
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40662556 eV

  energy without entropy =     -219.40662556  energy(sigma->0) =     -219.40662556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    8.6557: real time    8.6546
    CORREC:  cpu time    8.8077: real time    8.8080
    CHARGE:  cpu time    0.0180: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   17.8973: real time   18.7374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2043079E-04  (-0.1198278E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4788416 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77273717
  -exchange      EXHF   =       677.43837346
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.91772577    -2580.59653613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70742168
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40664599 eV

  energy without entropy =     -219.40664599  energy(sigma->0) =     -219.40664599
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0260: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    8.6857: real time    8.6822
    CORREC:  cpu time    8.8027: real time    8.8072
    CHARGE:  cpu time    0.0170: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time   17.9193: real time   17.9242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198277E-04  (-0.5475266E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4789507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76971301
  -exchange      EXHF   =       677.43831781
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.34964531    -2581.02892295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70993491
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40665798 eV

  energy without entropy =     -219.40665798  energy(sigma->0) =     -219.40665798
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0260: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3870
    TRIAL :  cpu time    8.6557: real time    8.6583
    CORREC:  cpu time    8.8147: real time    8.8114
    CHARGE:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   17.9023: real time   19.7174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5475236E-05  (-0.3697092E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4790235 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76442910
  -exchange      EXHF   =       677.43745518
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.56100147    -2581.24052076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71412000
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40666345 eV

  energy without entropy =     -219.40666345  energy(sigma->0) =     -219.40666345
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0270
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    8.6757: real time    8.6728
    CORREC:  cpu time    8.7937: real time    8.7946
    CHARGE:  cpu time    0.0170: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.9023: real time   17.9024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3697103E-05  (-0.2019785E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4790921 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75736960
  -exchange      EXHF   =       677.43603130
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.69786801    -2581.37756126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71958536
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40666715 eV

  energy without entropy =     -219.40666715  energy(sigma->0) =     -219.40666715
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3869
    TRIAL :  cpu time    8.6677: real time    8.6645
    CORREC:  cpu time    8.7997: real time    8.7967
    CHARGE:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   17.8993: real time   17.8963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2019779E-05  (-0.1361330E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4791615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75315822
  -exchange      EXHF   =       677.43487033
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.90631400    -2581.58617420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72247085
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40666917 eV

  energy without entropy =     -219.40666917  energy(sigma->0) =     -219.40666917
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0260: real time    0.0269
    SETDIJ:  cpu time    0.3849: real time    0.3870
    TRIAL :  cpu time    8.6557: real time    8.6602
    CORREC:  cpu time    8.7987: real time    8.8009
    CHARGE:  cpu time    0.0170: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   17.8853: real time   17.8967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361320E-05  (-0.9701495E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4792156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75264475
  -exchange      EXHF   =       677.43434988
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.12779591    -2581.80782705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72229427
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40667053 eV

  energy without entropy =     -219.40667053  energy(sigma->0) =     -219.40667053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    8.6727: real time    8.6681
    CORREC:  cpu time    8.8107: real time    8.8100
    CHARGE:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   17.9163: real time   17.9128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9701291E-06  (-0.5096322E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4792529 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75470028
  -exchange      EXHF   =       677.43443231
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.27422692    -2581.95439417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72018603
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40667150 eV

  energy without entropy =     -219.40667150  energy(sigma->0) =     -219.40667150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5701


 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 -86.8948       2 -86.8948       3 -86.8948       4 -86.8948       5 -79.4184
       6 -79.4184       7 -79.4185       8 -79.4184       9 -20.6510      10 -20.6510
      11 -20.6510      12 -20.6510      13 -17.8636      14 -17.8636      15 -17.8636
      16 -17.8636      17 -18.0596      18 -18.0596      19 -18.0596      20 -18.0596
      21 -18.0012      22 -18.0012      23 -18.0012      24 -18.0012
 
 
 
 E-fermi :  -7.8142     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2565      2.00000
      2     -33.2053      2.00000
      3     -32.4841      2.00000
      4     -32.4439      2.00000
      5     -21.4008      2.00000
      6     -21.2127      2.00000
      7     -21.0064      2.00000
      8     -20.7416      2.00000
      9     -15.7353      2.00000
     10     -15.4442      2.00000
     11     -14.5128      2.00000
     12     -14.5074      2.00000
     13     -13.4266      2.00000
     14     -13.3943      2.00000
     15     -12.7624      2.00000
     16     -12.7107      2.00000
     17     -12.6348      2.00000
     18     -12.3189      2.00000
     19     -11.9168      2.00000
     20     -11.7001      2.00000
     21     -10.0591      2.00000
     22      -9.9345      2.00000
     23      -9.2718      2.00000
     24      -8.9654      2.00000
     25      -8.7333      2.00000
     26      -8.1937      2.00000
     27      -8.0769      2.00000
     28      -7.9580      2.00000
     29       8.0810      0.00000
     30       8.3366      0.00000
     31       8.9875      0.00000
     32       9.4673      0.00000
     33      10.5616      0.00000
     34      11.8974      0.00000
     35      12.2895      0.00000
     36      12.3412      0.00000
     37      12.3926      0.00000
     38      13.0547      0.00000
     39      13.5952      0.00000
     40      13.7832      0.00000
     41      13.8561      0.00000
     42      14.5398      0.00000
     43      14.5707      0.00000
     44      14.8333      0.00000
     45      15.5048      0.00000
     46      15.5228      0.00000
     47      15.5976      0.00000
     48      15.7281      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2106      2.00000
      2     -33.2106      2.00000
      3     -32.4602      2.00000
      4     -32.4602      2.00000
      5     -21.2665      2.00000
      6     -21.2665      2.00000
      7     -21.2247      2.00000
      8     -21.2247      2.00000
      9     -15.5413      2.00000
     10     -15.5414      2.00000
     11     -14.1652      2.00000
     12     -14.1652      2.00000
     13     -13.5492      2.00000
     14     -13.5492      2.00000
     15     -12.9777      2.00000
     16     -12.9777      2.00000
     17     -12.1852      2.00000
     18     -12.1852      2.00000
     19     -11.9439      2.00000
     20     -11.9439      2.00000
     21      -9.9852      2.00000
     22      -9.9852      2.00000
     23      -8.6647      2.00000
     24      -8.6647      2.00000
     25      -8.3885      2.00000
     26      -8.3885      2.00000
     27      -7.9909      2.00000
     28      -7.9909      2.00000
     29       7.9029      0.00000
     30       7.9029      0.00000
     31       9.2812      0.00000
     32       9.2812      0.00000
     33      10.3393      0.00000
     34      10.3393      0.00000
     35      11.3209      0.00000
     36      11.3209      0.00000
     37      12.1730      0.00000
     38      12.1730      0.00000
     39      13.6047      0.00000
     40      13.6048      0.00000
     41      14.6369      0.00000
     42      14.6370      0.00000
     43      14.8368      0.00000
     44      14.8368      0.00000
     45      15.2558      0.00000
     46      15.2575      0.00000
     47      17.1311      0.00000
     48      17.1633      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8661      2.00000
      2     -32.8661      2.00000
      3     -32.8466      2.00000
      4     -32.8466      2.00000
      5     -21.1225      2.00000
      6     -21.1225      2.00000
      7     -21.0353      2.00000
      8     -21.0353      2.00000
      9     -15.1930      2.00000
     10     -15.1930      2.00000
     11     -15.0347      2.00000
     12     -15.0347      2.00000
     13     -13.2732      2.00000
     14     -13.2732      2.00000
     15     -12.7664      2.00000
     16     -12.7664      2.00000
     17     -12.4871      2.00000
     18     -12.4871      2.00000
     19     -11.7240      2.00000
     20     -11.7240      2.00000
     21     -10.0207      2.00000
     22     -10.0207      2.00000
     23      -9.3976      2.00000
     24      -9.3976      2.00000
     25      -8.5238      2.00000
     26      -8.5238      2.00000
     27      -8.0076      2.00000
     28      -8.0075      2.00000
     29       9.4137      0.00000
     30       9.4137      0.00000
     31      10.4878      0.00000
     32      10.4878      0.00000
     33      11.1846      0.00000
     34      11.1847      0.00000
     35      11.7863      0.00000
     36      11.7864      0.00000
     37      12.8419      0.00000
     38      12.8419      0.00000
     39      13.1373      0.00000
     40      13.1373      0.00000
     41      13.8222      0.00000
     42      13.8223      0.00000
     43      14.5482      0.00000
     44      14.5484      0.00000
     45      15.4232      0.00000
     46      15.4239      0.00000
     47      15.9805      0.00000
     48      16.1234      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8494      2.00000
      2     -32.8494      2.00000
      3     -32.8368      2.00000
      4     -32.8368      2.00000
      5     -21.2735      2.00000
      6     -21.2735      2.00000
      7     -21.1913      2.00000
      8     -21.1913      2.00000
      9     -15.0396      2.00000
     10     -15.0396      2.00000
     11     -14.7535      2.00000
     12     -14.7535      2.00000
     13     -13.5072      2.00000
     14     -13.5072      2.00000
     15     -13.1277      2.00000
     16     -13.1276      2.00000
     17     -12.0423      2.00000
     18     -12.0423      2.00000
     19     -12.0125      2.00000
     20     -12.0125      2.00000
     21      -9.4914      2.00000
     22      -9.4914      2.00000
     23      -9.4629      2.00000
     24      -9.4629      2.00000
     25      -8.2575      2.00000
     26      -8.2575      2.00000
     27      -8.0160      2.00000
     28      -8.0160      2.00000
     29       9.5441      0.00000
     30       9.5441      0.00000
     31       9.8018      0.00000
     32       9.8018      0.00000
     33      10.3824      0.00000
     34      10.3824      0.00000
     35      11.3040      0.00000
     36      11.3040      0.00000
     37      12.5176      0.00000
     38      12.5176      0.00000
     39      12.9369      0.00000
     40      12.9369      0.00000
     41      14.4102      0.00000
     42      14.4112      0.00000
     43      15.0187      0.00000
     44      15.0187      0.00000
     45      15.4576      0.00000
     46      15.4757      0.00000
     47      16.8530      0.00000
     48      17.1111      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  -1.311  -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  -1.311  -0.001  -0.001  28.030   0.000
  0.003  -0.001  -0.000  -0.001  -1.306   0.009   0.000  28.027
  0.006  -0.002  -0.000  -0.001   0.009  -1.293   0.001  -0.007
 -0.000  -0.000  -0.000   1.021   0.000   0.001 -19.397  -0.000
 -0.000   0.001   0.000   0.000   1.018  -0.005  -0.000 -19.394
 -0.000   0.002   0.000   0.001  -0.005   1.010  -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
  1.374   0.039   0.337   0.019  -0.050  -0.121   0.000  -0.001  -0.003  -0.000  -0.000  -0.000   0.001  -0.002   0.003  -0.006
  0.039   0.002   0.010   0.000  -0.002  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.337   0.010   0.091  -0.006   0.019   0.038  -0.001   0.002   0.004  -0.000   0.001   0.002  -0.000  -0.001  -0.001   0.002
  0.019   0.000  -0.006   1.135   0.007   0.020   0.053  -0.001   0.000   0.018  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.050  -0.002   0.019   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.018   0.000  -0.008   0.006   0.000  -0.016
 -0.121  -0.003   0.038   0.020  -0.141   0.864   0.000  -0.002   0.052  -0.000   0.000   0.019  -0.003  -0.009  -0.013   0.046
  0.000  -0.000  -0.001   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   0.004   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   0.018  -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   0.018   0.000  -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   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008  -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  -0.049   0.006  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003  -0.000  -0.001   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   0.002  -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   0.003   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   0.000   0.034  -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   0.001  -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  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.003  -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    0.0110: real time    0.0112
    FORHF :  cpu time   11.1333: real time   11.1350
    FORNL :  cpu time    0.3279: real time    0.3277
    FORCOR:  cpu time    0.4109: real time    0.4113
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  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   0.732E+01 -.134E+01 0.300E+01
   -.932E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.732E+01 0.134E+01 0.300E+01
   -.932E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.732E+01 -.134E+01 -.300E+01
   0.932E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.732E+01 0.134E+01 -.300E+01
   -.831E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.234E+02 0.283E+02 0.483E+01
   0.831E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.234E+02 -.283E+02 0.483E+01
   0.831E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.234E+02 0.283E+02 -.483E+01
   -.831E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.234E+02 -.283E+02 -.483E+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 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.944E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.944E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.944E+00 -.496E+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   0.398E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.398E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.398E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.398E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   0.446E-04 0.179E-03 -.196E-04   0.284E-13 -.284E-13 0.355E-13   0.533E-14 0.266E-14 0.178E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.715163     -0.985271     -1.350265
      1.53639      2.28621      5.36903         0.715163      0.985271     -1.350265
      3.97279      0.03434      3.49807         0.715163     -0.985271      1.350265
      3.33641      4.60676      7.93162        -0.715163      0.985271      1.350265
      2.16840      2.20452      1.52603         6.146584     -4.213881      0.429626
      0.26800      2.43658      5.95958        -6.146584      4.213881      0.429626
      2.70440      4.52507      2.90752        -6.146584     -4.213881     -0.429626
      4.60480      0.11603      7.34107         6.146584      4.213881     -0.429626
      2.40716      3.03203      2.05362        -0.716127     -1.967499     -1.329270
      0.02924      1.60907      6.48717         0.716127      1.967499     -1.329270
      2.46564      0.71148      2.37993         0.716127     -1.967499      1.329270
      4.84356      3.92962      6.81348        -0.716127      1.967499      1.329270
      0.73287      1.45081      0.35202        -0.098628      0.309854      0.208880
      1.70353      3.19029      4.78557         0.098628     -0.309854      0.208880
      4.13993      3.77136      4.08153         0.098628      0.309854     -0.208880
      3.16927      0.86974      8.51508        -0.098628     -0.309854     -0.208880
      0.14082      2.42126      1.66879        -0.622826      0.345085      0.453365
      2.29558      2.21984      6.10234         0.622826     -0.345085      0.453365
      4.73198      0.10071      2.76476         0.622826      0.345085     -0.453365
      2.57722      4.54039      7.19831        -0.622826     -0.345085     -0.453365
      0.89513      3.16894      0.24385        -0.195158      0.512308     -0.002430
      1.54127      1.47216      4.67739         0.195158     -0.512308     -0.002430
      3.97767      0.84839      4.18970         0.195158      0.512308      0.002430
      3.33153      3.79271      8.62325        -0.195158     -0.512308      0.002430
 -----------------------------------------------------------------------------------
    total drift:                                0.000045      0.000179     -0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.40667150 eV

  energy  without entropy=     -219.40667150  energy(sigma->0) =     -219.40667150
 


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


    POTLOK:  cpu time    0.4149: real time    0.4148


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


     LOOP+:  cpu time  443.1206: real time  450.4694
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    81469. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30790. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3544. kBytes
   wavefun   :       7326. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      445.324
                            User time (sec):      443.544
                          System time (sec):        1.781
                         Elapsed time (sec):      452.747
  
                   Maximum memory used (kb):      168452.
                   Average memory used (kb):           0.
  
                          Minor page faults:        81760
                          Major page faults:            0
                 Voluntary context switches:         9764
 
 PROFILE, used timers:     171
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                          452.755740                                1   1
    2      rspher_all                            0.002820                              1   2
    3      brgrid                                0.000115                              1   2
    4      fft3d_mpi                             0.425799                            640   2
    5        fftbas_plan_mpi                       0.383648                          640   3
    6          dfftw_execute                         0.186363                       1920   4
    7          map_backward                          0.081548                        588   4
    8            map_gather                            0.023788                      294   5
    9            map_scatter                           0.024298                      294   5
   10          map_forward                           0.099043                        692   4
   11            map_gather                            0.025527                      395   5
   12            map_scatter                           0.032320                      395   5
   13      spher                                 0.025754                              1   2
   14      phase                                 0.019257                              5   2
   15      setdij_                               0.044590                             50   2
   16      proj                                  0.069517                              4   2
   17        proj1                                 0.069479                           12   3
   18      orthch                                0.013147                              1   2
   19        overl                                 0.000119                            4   3
   20        redis_proj                            0.001926                           12   3
   21        redis_pw                              0.006778                            8   3
   22        orth1                                 0.001911                            8   3
   23        lincom                                0.001693                            4   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            0.853237                             49   2
   26        soft_charge_sym                       0.714223                           49   3
   27          w1_copy                               0.021344                        392   4
   28          fftwav_mpi                            0.481386                        392   4
   29            fftwav                                0.481117                      392   5
   30              fft3d                                 0.411210                    392   6
   31          pw_charge                             0.083310                        392   4
   32          fft3d_mpi                             0.042960                         49   4
   33            fftbas_plan_mpi                       0.025406                       49   5
   34              dfftw_execute                         0.010138                    147   6
   35              map_backward                          0.013826                     98   6
   36                map_gather                            0.006214                   98   7
   37                map_scatter                           0.000846                   98   7
   38        depsum_sym                            0.055789                           49   3
   39          w1_copy                               0.038678                        588   4
   40        fft3d_mpi                             0.034061                           49   3
   41          fftbas_plan_mpi                       0.032535                         49   4
   42            dfftw_execute                         0.014620                      147   5
   43            map_backward                          0.016348                       98   5
   44              map_gather                            0.004241                     49   6
   45              map_scatter                           0.004144                     49   6
   46      set_dd_paw                           18.914562                             49   2
   47        set_rsgf_all                          0.000027                           49   3
   48      edwav                               208.683636                             48   2
   49        phase                                 0.883602                          192   3
   50        fock_acc                            199.492202                          288   3
   51          w1_gather_glb                         4.024449                        288   4
   52            w1_copy                               0.042756                      288   5
   53            fftwav_mpi                            0.425949                      288   5
   54              fftwav                                0.425657                    288   6
   55                fft3d                                 0.285247                  288   7
   56          w1_copy                               0.150940                       2304   4
   57          fftwav_mpi                            3.535131                       2304   4
   58            fftwav                                3.532431                     2304   5
   59              fft3d                                 2.831772                   2304   6
   60          fock_charge_mu                       51.522246                       2304   4
   61            racc0mu_hf                           11.122488                     2304   5
   62          fft3d_mpi                            84.558241                      73728   4
   63            fft3d                                84.467716                    73728   5
   64          apply_gfac_exchange                   7.777212                      36864   4
   65          vhamil_trace                         14.955634                      36864   4
   66          rpromu_hf                             6.716756                       2304   4
   67          calc_dllmm_trans                      5.529801                      36864   4
   68          overl_fock                            0.586121                      36864   4
   69          m_sum                                 8.384521                        288   4
   70          overl1                                0.011880                        288   4
   71          vnlac0                                2.136705                        288   4
   72            gemm                                  1.764094                     6912   5
   73            work_mul_crexp                        0.359798                     6912   5
   74          fftext_mpi                            0.340901                        288   4
   75            fft3d_mpi                             0.307998                      288   5
   76              fft3d                                 0.307632                    288   6
   77        overl                                 0.014078                          480   3
   78        redis_proj                            0.082688                         2400   3
   79        redis_pw                              0.249256                         1440   3
   80        fftwav_mpi                            0.845661                          576   3
   81          fftwav                                0.845180                        576   4
   82            fft3d                                 0.604815                      576   5
   83        hamilt_local                          0.650507                          288   3
   84          vhamil                                0.293685                        288   4
   85          kinhamil                              0.355744                        288   4
   86            fftext_mpi                            0.333541                      288   5
   87              fft3d_mpi                             0.288640                    288   6
   88                fft3d                                 0.288304                  288   7
   89        orth1                                 0.052569                          288   3
   90        vnlac0                                2.133111                          288   3
   91          gemm                                  1.760838                       6912   4
   92          work_mul_crexp                        0.361082                       6912   4
   93        proj1                                 2.005617                          288   3
   94        eccp                                  0.483124                          864   3
   95        w1_dscal                              0.051534                          288   3
   96        pdssyex_zheevx                        0.290133                          192   3
   97        lincom                                0.273810                          384   3
   98        orthch                                0.221053                           48   3
   99          overl                                 0.006446                        192   4
  100          redis_proj                            0.019073                        576   4
  101          orth1                                 0.097639                        384   4
  102          lincom                                0.073420                        192   4
  103        redis_pw_over_bands                   0.065549                           48   3
  104          redis_pw_all                          0.065521                         48   4
  105            redis_pw                              0.065356                      192   5
  106      eddiag                              200.465027                             24   2
  107        phase                                 0.411424                           96   3
  108        fock_acc                            199.605575                          288   3
  109          w1_gather_glb                         3.967111                        288   4
  110            w1_copy                               0.043991                      288   5
  111            fftwav_mpi                            0.434195                      288   5
  112              fftwav                                0.433938                    288   6
  113                fft3d                                 0.286366                  288   7
  114          w1_copy                               0.147043                       2304   4
  115          fftwav_mpi                            3.248957                       2304   4
  116            fftwav                                3.246354                     2304   5
  117              fft3d                                 2.576735                   2304   6
  118          fock_charge_mu                       51.012036                       2304   4
  119            racc0mu_hf                           12.226002                     2304   5
  120          fft3d_mpi                            85.038162                      73728   4
  121            fft3d                                84.946433                    73728   5
  122          apply_gfac_exchange                   7.794089                      36864   4
  123          vhamil_trace                         14.909117                      36864   4
  124          rpromu_hf                             6.878021                       2304   4
  125          calc_dllmm_trans                      5.582500                      36864   4
  126          overl_fock                            0.591088                      36864   4
  127          m_sum                                 8.734816                        288   4
  128          overl1                                0.011461                        288   4
  129          vnlac0                                2.128532                        288   4
  130            gemm                                  1.760427                     6912   5
  131            work_mul_crexp                        0.355081                     6912   5
  132          fftext_mpi                            0.339051                        288   4
  133            fft3d_mpi                             0.308462                      288   5
  134              fft3d                                 0.308078                    288   6
  135        fftwav_mpi                            0.336987                          288   3
  136          fftwav                                0.336771                        288   4
  137            fft3d                                 0.291250                      288   5
  138        eccp                                  0.062609                          288   3
  139        w1_dot                                0.009348                          288   3
  140      force_and_stress                     11.888873                              1   2
  141        forloc                                0.011175                            1   3
  142        rspher_all                            0.012579                            3   3
  143        phase                                 0.017691                            4   3
  144        projxyz                               0.223157                            4   3
  145          phase                                 0.000001                          4   4
  146        w1_copy                               0.006933                          108   3
  147        fftwav_mpi                            0.159832                          108   3
  148          fftwav                                0.159652                        108   4
  149            fft3d                                 0.127216                      108   5
  150        fft3d_mpi                             3.834392                         3083   3
  151          fft3d                                 3.822234                       3072   4
  152          fftbas_plan_mpi                       0.007042                         11   4
  153            dfftw_execute                         0.003347                       33   5
  154            map_backward                          0.001753                       12   5
  155              map_gather                            0.000500                      6   6
  156              map_scatter                           0.000492                      6   6
  157            map_forward                           0.001650                       10   5
  158              map_gather                            0.000500                      5   6
  159              map_scatter                           0.000447                      5   6
  160        apply_gfac                            0.330891                         1536   3
  161        rpro1_hf                              2.738335                         6144   3
  162        calc_dllmm_trans                      1.245454                         6144   3
  163        eccp_nl_fock                          0.209069                       110592   3
  164        fornl                                 0.322626                            1   3
  165          phase                                 0.018101                          4   4
  166        fordep                                0.004675                            1   3
  167          setdij_                               0.004592                          6   4
  168        setdij_                               0.000740                            1   3
  169        set_dd_paw                            0.384374                            1   3
  170          set_rsgf_all                          0.000000                          1   4
  171        forhar                                0.002678                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 181.555008      157940
 fock_charge_mu                         79.185792        4608
 vhamil_trace                           29.864751       73728
 racc0mu_hf                             23.348489        4608
 set_dd_paw                             19.298909          50
 fock_acc                               18.485254         576
 m_sum                                  17.119337         576
 apply_gfac_exchange                    15.571301       73728
 rpromu_hf                              13.594777        4608
 calc_dllmm_trans                       12.357754       79872
 total_time                             11.349407           1
 w1_gather_glb                           7.044669         576
 gemm                                    5.285359       20736
 rpro1_hf                                2.738335        6144
 force_and_stress                        2.384274           1
 proj1                                   2.075096         300
 fftwav                                  2.046487        6548
 phase                                   1.350077         305
 overl_fock                              1.177209       73728
 work_mul_crexp                          1.075961       20736
 edwav                                   0.889142          48
 eccp                                    0.545733        1152
 w1_copy                                 0.451686        6272
 lincom                                  0.348923         580
 apply_gfac                              0.330891        1536
 redis_pw                                0.321390        1640
 fornl                                   0.304525           1
 vhamil                                  0.293685         288
 pdssyex_zheevx                          0.290133         192
 fft3d_mpi                               0.249686      152141
 projxyz                                 0.223156           4
 dfftw_execute                           0.214467        2247
 eccp_nl_fock                            0.209069      110592
 orth1                                   0.152120         680
 fftext_mpi                              0.108393         864
 redis_proj                              0.103688        2988
 soft_charge_sym                         0.085225          49
 pw_charge                               0.083310         392
 map_scatter                             0.062546         847
 map_gather                              0.060770         847
 w1_dscal                                0.051534         288
 setdij_                                 0.049922          57
 set_charge                              0.049163          49
 map_backward                            0.048953         796
 map_forward                             0.041899         702
 eddiag                                  0.039084          24
 vnlac0                                  0.037028         864
 spher                                   0.025754           1
 orthch                                  0.025195          49
 overl1                                  0.023341         576
 kinhamil                                0.022203         288
 overl                                   0.020643         676
 fftbas_plan_mpi                         0.019996         749
 depsum_sym                              0.017111          49
 rspher_all                              0.015399           4
 forloc                                  0.011175           1
 w1_dot                                  0.009348         288
 fftwav_mpi                              0.007000        6548
 forhar                                  0.002678           1
 hamilt_local                            0.001078         288
 redis_pw_all                            0.000165          48
 brgrid                                  0.000115           1
 fordep                                  0.000083           1
 proj                                    0.000038           4
 redis_pw_over_bands                     0.000027          49
 set_rsgf_all                            0.000027          50
 ---------------------------------------------------------------
  summed up times    452.755739927292     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                            452.755740           1
 fock_acc                              399.097777         576
 edwav                                 208.683636          48
 eddiag                                200.465027          24
 fft3d                                 181.555008      157940
 fft3d_mpi                             174.838714      152141
 fock_charge_mu                        102.534281        4608
 vhamil_trace                           29.864751       73728
 racc0mu_hf                             23.348489        4608
 set_dd_paw                             19.298936          50
 m_sum                                  17.119337         576
 apply_gfac_exchange                    15.571301       73728
 rpromu_hf                              13.594777        4608
 calc_dllmm_trans                       12.357754       79872
 force_and_stress                       11.888873           1
 fftwav_mpi                              9.468098        6548
 fftwav                                  9.461098        6548
 w1_gather_glb                           7.991560         576
 vnlac0                                  6.398348         864
 gemm                                    5.285359       20736
 rpro1_hf                                2.738335        6144
 proj1                                   2.075096         300
 phase                                   1.350077         305
 overl_fock                              1.177209       73728
 work_mul_crexp                          1.075961       20736
 fftext_mpi                              1.013493         864
 set_charge                              0.853237          49
 soft_charge_sym                         0.714223          49
 hamilt_local                            0.650507         288
 eccp                                    0.545733        1152
 w1_copy                                 0.451686        6272
 fftbas_plan_mpi                         0.448631         749
 kinhamil                                0.355744         288
 lincom                                  0.348923         580
 apply_gfac                              0.330891        1536
 fornl                                   0.322626           1
 redis_pw                                0.321390        1640
 vhamil                                  0.293685         288
 pdssyex_zheevx                          0.290133         192
 orthch                                  0.234200          49
 projxyz                                 0.223157           4
 dfftw_execute                           0.214467        2247
 eccp_nl_fock                            0.209069      110592
 orth1                                   0.152120         680
 map_backward                            0.113476         796
 redis_proj                              0.103688        2988
 map_forward                             0.100693         702
 pw_charge                               0.083310         392
 proj                                    0.069517           4
 redis_pw_over_bands                     0.065549          49
 redis_pw_all                            0.065521          48
 map_scatter                             0.062546         847
 map_gather                              0.060770         847
 depsum_sym                              0.055789          49
 w1_dscal                                0.051534         288
 setdij_                                 0.049922          57
 spher                                   0.025754           1
 overl1                                  0.023341         576
 overl                                   0.020643         676
 rspher_all                              0.015399           4
 forloc                                  0.011175           1
 w1_dot                                  0.009348         288
 fordep                                  0.004675           1
 forhar                                  0.002678           1
 brgrid                                  0.000115           1
 set_rsgf_all                            0.000027          50
 ---------------------------------------------------------------
 
Profiling took   0.254122  0.111589  0.003873  0.003826 seconds
Profiling took   0.270542 seconds
