 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:37:35
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0305 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1896 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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 =  57600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1928
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   60
   dimension x,y,z NGXF=    64 NGYF=   60 NGZF=  120
   support grid    NGXF=    64 NGYF=   60 NGZF=  120
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.92, 10.75, 11.25 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.83, 21.49, 22.50 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   57
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  =  700.0 eV  51.45 Ry    7.17 a.u.  10.51 10.01 19.13*2*pi/ulx,y,z
   ENINI  =  700.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.543E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      56.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.52E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.36        56.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.070066  2.022131 15.579226  1.145041
  Thomas-Fermi vector in A             =   2.205764
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    1.0000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =   -1.0000 spherical cutoff for potential kernel
   ALDAX   =    0.0000 LDA exchange part
   AGGAX   =    0.0000 GGA exchange part
   ALDAC   =    0.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   NBANDSGWLOW=     1    first orbital included in HF term
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      700.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      700.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.00000000       0.250
   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:    8435
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:    8374
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:    8448
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:    8416

 maximum and minimum number of plane-waves per node :      8448     8374

 maximum number of plane-waves:      8448
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   19
   IXMIN=  -11   IYMIN=  -10   IZMIN=  -19

 WARNING: aliasing errors must be expected set NGX to  44 to avoid them
 WARNING: aliasing errors must be expected set NGY to  42 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  78 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   2800.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   2800.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   2800.0
 Maximum index for augmentation-charges in exchange          410
 HFRCUT set to (new)   5.76391397527177     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    64143. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21086. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       1720. kBytes
   wavefun   :       5085. kBytes
 
     INWAV:  cpu time    0.0880: real time    0.0886
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 39
  (NGX  = 64   NGY  = 60   NGZ  =120)
  gives a total of  17199 points

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


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


 Maximum index for augmentation-charges          168 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0170: real time    0.0175
    SETDIJ:  cpu time    0.3879: real time    0.3874
    TRIAL :  cpu time    5.0732: real time    5.1245
    CORREC:  cpu time    5.2932: real time    5.3271
    CHARGE:  cpu time    0.0090: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   10.7834: real time   10.8688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167885E+03  (-0.1560272E+01)
 number of electron      55.9999989 magnetization 
 augmentation part        0.3695663 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.84396251
  -exchange      EXHF   =       670.61639063
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2582.75932212    -2585.41917000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.34188472
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -216.78849205 eV

  energy without entropy =     -216.78849205  energy(sigma->0) =     -216.78849205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    4.9932: real time    5.0376
    CORREC:  cpu time    5.2842: real time    5.2954
    CHARGE:  cpu time    0.0080: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   10.6914: real time   10.7499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568418E+01  (-0.4361500E+00)
 number of electron      55.9999990 magnetization 
 augmentation part        0.3965664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1215.48741486
  -exchange      EXHF   =       671.64675216
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2426.79832205    -2429.19972798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -907.55565348
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -218.35690967 eV

  energy without entropy =     -218.35690967  energy(sigma->0) =     -218.35690967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0153
    SETDIJ:  cpu time    0.3849: real time    0.3868
    TRIAL :  cpu time    5.0282: real time    5.0310
    CORREC:  cpu time    5.2892: real time    5.2902
    CHARGE:  cpu time    0.0090: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.7294: real time   10.7369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4352122E+00  (-0.2586906E+00)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4180029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1220.87431127
  -exchange      EXHF   =       673.59480067
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2582.57381326    -2585.04732411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -904.47991285
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -218.79212187 eV

  energy without entropy =     -218.79212187  energy(sigma->0) =     -218.79212187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    5.0372: real time    5.0375
    CORREC:  cpu time    5.2912: real time    5.2893
    CHARGE:  cpu time    0.0090: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   10.7414: real time   10.7425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2665056E+00  (-0.5825685E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4224104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.94093249
  -exchange      EXHF   =       676.29588415
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.32514899    -2545.85154875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.32799185
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.05862751 eV

  energy without entropy =     -219.05862751  energy(sigma->0) =     -219.05862751
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0153
    SETDIJ:  cpu time    0.3859: real time    0.3868
    TRIAL :  cpu time    5.0342: real time    5.7215
    CORREC:  cpu time    5.2802: real time    5.2832
    CHARGE:  cpu time    0.0100: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.7274: real time   11.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832051E-01  (-0.3652330E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4294035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.11917645
  -exchange      EXHF   =       676.51872779
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2523.61829633    -2526.15048594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.42512218
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.11694802 eV

  energy without entropy =     -219.11694802  energy(sigma->0) =     -219.11694802
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0342: real time    5.0354
    CORREC:  cpu time    5.2852: real time    5.2852
    CHARGE:  cpu time    0.0100: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.7334: real time   10.7361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3671845E-01  (-0.1624794E-01)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4280084 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.95688779
  -exchange      EXHF   =       676.60243995
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2542.89716699    -2545.44069929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.69649876
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.15366647 eV

  energy without entropy =     -219.15366647  energy(sigma->0) =     -219.15366647
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0140: real time    0.0153
    SETDIJ:  cpu time    0.3879: real time    0.3867
    TRIAL :  cpu time    5.0342: real time    5.0321
    CORREC:  cpu time    5.2912: real time    5.2898
    CHARGE:  cpu time    0.0090: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   10.7384: real time   10.7373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1631167E-01  (-0.6812546E-02)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4288718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.23412695
  -exchange      EXHF   =       677.18884653
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2539.96255041    -2542.50782228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.02023829
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.16997814 eV

  energy without entropy =     -219.16997814  energy(sigma->0) =     -219.16997814
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0160: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    5.0372: real time    5.0352
    CORREC:  cpu time    5.2872: real time    5.2945
    CHARGE:  cpu time    0.0090: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   10.7394: real time   10.7438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6811815E-02  (-0.2669260E-02)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4295687 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.37334007
  -exchange      EXHF   =       677.49388270
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.40671468    -2545.95682740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.18803229
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.17678996 eV

  energy without entropy =     -219.17678996  energy(sigma->0) =     -219.17678996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0292: real time    5.0318
    CORREC:  cpu time    5.2882: real time    5.2901
    CHARGE:  cpu time    0.0100: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   10.7304: real time   10.7359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2668814E-02  (-0.9887570E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4301309 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.06425495
  -exchange      EXHF   =       677.47066178
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.42595684    -2546.97769755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.47493733
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.17945877 eV

  energy without entropy =     -219.17945877  energy(sigma->0) =     -219.17945877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0372: real time    5.0354
    CORREC:  cpu time    5.2922: real time    5.2903
    CHARGE:  cpu time    0.0090: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   10.7424: real time   10.7413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9886693E-03  (-0.4768941E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4306579 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1233.90078060
  -exchange      EXHF   =       677.44931834
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.96470752    -2546.51729568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.61720946
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18044744 eV

  energy without entropy =     -219.18044744  energy(sigma->0) =     -219.18044744
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    5.0362: real time    5.0357
    CORREC:  cpu time    5.2942: real time    5.2919
    CHARGE:  cpu time    0.0090: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   10.7444: real time   10.7430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4770039E-03  (-0.1793085E-03)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4308295 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.00703910
  -exchange      EXHF   =       677.47373214
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2543.58453553    -2546.13800700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.53495845
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18092445 eV

  energy without entropy =     -219.18092445  energy(sigma->0) =     -219.18092445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0232: real time    5.0226
    CORREC:  cpu time    5.2942: real time    5.2925
    CHARGE:  cpu time    0.0080: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   10.7324: real time   11.2552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793010E-03  (-0.9614346E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307406 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.08974366
  -exchange      EXHF   =       677.49260735
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.04788672    -2546.60165499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.47101160
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18110375 eV

  energy without entropy =     -219.18110375  energy(sigma->0) =     -219.18110375
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0022: real time    5.0003
    CORREC:  cpu time    5.2892: real time    5.2918
    CHARGE:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   10.7044: real time   12.5504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9615447E-04  (-0.4822237E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4306429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.08429936
  -exchange      EXHF   =       677.49580386
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.49071778    -2547.04427343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.47996118
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18119990 eV

  energy without entropy =     -219.18119990  energy(sigma->0) =     -219.18119990
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0322: real time    5.0349
    CORREC:  cpu time    5.2902: real time    5.2931
    CHARGE:  cpu time    0.0090: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   10.7354: real time   10.8102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4822405E-04  (-0.2799660E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4306512 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.05173471
  -exchange      EXHF   =       677.49319752
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.45688527    -2547.01021670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.51019194
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18124812 eV

  energy without entropy =     -219.18124812  energy(sigma->0) =     -219.18124812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0170: real time    0.0163
    SETDIJ:  cpu time    0.3859: real time    0.3868
    TRIAL :  cpu time    5.0342: real time    5.0335
    CORREC:  cpu time    5.2832: real time    5.2826
    CHARGE:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   10.7314: real time   10.7322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2799769E-04  (-0.1187076E-04)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.03529759
  -exchange      EXHF   =       677.49250774
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.27297857    -2546.82628702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.52599025
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18127612 eV

  energy without entropy =     -219.18127612  energy(sigma->0) =     -219.18127612
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0372: real time    5.0349
    CORREC:  cpu time    5.2902: real time    5.2900
    CHARGE:  cpu time    0.0100: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.7404: real time   10.7404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187045E-04  (-0.6162025E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307820 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.03420016
  -exchange      EXHF   =       677.49308581
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.35844440    -2546.91186738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.52756310
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18128799 eV

  energy without entropy =     -219.18128799  energy(sigma->0) =     -219.18128799
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0382: real time    5.0377
    CORREC:  cpu time    5.2932: real time    5.2932
    CHARGE:  cpu time    0.0100: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.7444: real time   10.7464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6162105E-05  (-0.2484715E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307765 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.02966663
  -exchange      EXHF   =       677.49259588
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.43937946    -2546.99285381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.53156150
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18129416 eV

  energy without entropy =     -219.18129416  energy(sigma->0) =     -219.18129416
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0362: real time    5.0343
    CORREC:  cpu time    5.2962: real time    5.2946
    CHARGE:  cpu time    0.0080: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   10.7444: real time   10.7443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2484690E-05  (-0.1223992E-05)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.02154823
  -exchange      EXHF   =       677.49122884
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.42328344    -2546.97671577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.53835736
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18129664 eV

  energy without entropy =     -219.18129664  energy(sigma->0) =     -219.18129664
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3868
    TRIAL :  cpu time    5.0022: real time    5.0038
    CORREC:  cpu time    5.2872: real time    5.2912
    CHARGE:  cpu time    0.0100: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.7034: real time   12.1656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224001E-05  (-0.6346009E-06)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.01515129
  -exchange      EXHF   =       677.49005289
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.37132945    -2546.92469673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54364461
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18129786 eV

  energy without entropy =     -219.18129786  energy(sigma->0) =     -219.18129786
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    5.0352: real time    5.0366
    CORREC:  cpu time    5.2942: real time    5.2946
    CHARGE:  cpu time    0.0100: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   10.7424: real time   10.7460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6345847E-06  (-0.3040665E-06)
 number of electron      55.9999988 magnetization 
 augmentation part        0.4307270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.01386195
  -exchange      EXHF   =       677.48972462
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2544.32529155    -2546.87861231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.54465284
  atomic energy  EATOM  =      2353.74347337
  ---------------------------------------------------
  free energy    TOTEN  =      -219.18129850 eV

  energy without entropy =     -219.18129850  energy(sigma->0) =     -219.18129850
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6505


 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 -86.9268       2 -86.9268       3 -86.9268       4 -86.9268       5 -79.5488
       6 -79.5488       7 -79.5488       8 -79.5488       9 -20.6636      10 -20.6636
      11 -20.6636      12 -20.6636      13 -17.8756      14 -17.8756      15 -17.8756
      16 -17.8756      17 -18.0701      18 -18.0701      19 -18.0701      20 -18.0701
      21 -18.0118      22 -18.0118      23 -18.0118      24 -18.0118
 
 
 
 E-fermi :  -7.8399     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2935      2.00000
      2     -33.2426      2.00000
      3     -32.5229      2.00000
      4     -32.4830      2.00000
      5     -21.4010      2.00000
      6     -21.2126      2.00000
      7     -21.0073      2.00000
      8     -20.7426      2.00000
      9     -15.7285      2.00000
     10     -15.4379      2.00000
     11     -14.5060      2.00000
     12     -14.4990      2.00000
     13     -13.4156      2.00000
     14     -13.3840      2.00000
     15     -12.7498      2.00000
     16     -12.6991      2.00000
     17     -12.6261      2.00000
     18     -12.3090      2.00000
     19     -11.9070      2.00000
     20     -11.6910      2.00000
     21     -10.0490      2.00000
     22      -9.9228      2.00000
     23      -9.2585      2.00000
     24      -8.9504      2.00000
     25      -8.7188      2.00000
     26      -8.1736      2.00000
     27      -8.0578      2.00000
     28      -7.9398      2.00000
     29       8.0813      0.00000
     30       8.3348      0.00000
     31       8.9894      0.00000
     32       9.4701      0.00000
     33      10.5665      0.00000
     34      11.8991      0.00000
     35      12.2953      0.00000
     36      12.3447      0.00000
     37      12.3928      0.00000
     38      13.0569      0.00000
     39      13.5970      0.00000
     40      13.7869      0.00000
     41      13.8602      0.00000
     42      14.5448      0.00000
     43      14.5705      0.00000
     44      14.8372      0.00000
     45      15.5047      0.00000
     46      15.5850      0.00000
     47      15.7616      0.00000
     48      16.2538      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2479      2.00000
      2     -33.2479      2.00000
      3     -32.4991      2.00000
      4     -32.4991      2.00000
      5     -21.2653      2.00000
      6     -21.2653      2.00000
      7     -21.2251      2.00000
      8     -21.2251      2.00000
      9     -15.5315      2.00000
     10     -15.5315      2.00000
     11     -14.1560      2.00000
     12     -14.1560      2.00000
     13     -13.5382      2.00000
     14     -13.5382      2.00000
     15     -12.9655      2.00000
     16     -12.9655      2.00000
     17     -12.1735      2.00000
     18     -12.1735      2.00000
     19     -11.9326      2.00000
     20     -11.9326      2.00000
     21      -9.9738      2.00000
     22      -9.9738      2.00000
     23      -8.6490      2.00000
     24      -8.6490      2.00000
     25      -8.3711      2.00000
     26      -8.3711      2.00000
     27      -7.9717      2.00000
     28      -7.9717      2.00000
     29       7.9009      0.00000
     30       7.9009      0.00000
     31       9.2826      0.00000
     32       9.2826      0.00000
     33      10.3403      0.00000
     34      10.3403      0.00000
     35      11.3238      0.00000
     36      11.3238      0.00000
     37      12.1757      0.00000
     38      12.1757      0.00000
     39      13.6082      0.00000
     40      13.6082      0.00000
     41      14.6399      0.00000
     42      14.6399      0.00000
     43      14.8417      0.00000
     44      14.8417      0.00000
     45      15.2574      0.00000
     46      15.2579      0.00000
     47      17.1388      0.00000
     48      17.1452      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.9041      2.00000
      2     -32.9041      2.00000
      3     -32.8846      2.00000
      4     -32.8846      2.00000
      5     -21.1226      2.00000
      6     -21.1226      2.00000
      7     -21.0357      2.00000
      8     -21.0357      2.00000
      9     -15.1864      2.00000
     10     -15.1864      2.00000
     11     -15.0269      2.00000
     12     -15.0269      2.00000
     13     -13.2631      2.00000
     14     -13.2631      2.00000
     15     -12.7547      2.00000
     16     -12.7547      2.00000
     17     -12.4771      2.00000
     18     -12.4771      2.00000
     19     -11.7138      2.00000
     20     -11.7138      2.00000
     21     -10.0092      2.00000
     22     -10.0092      2.00000
     23      -9.3870      2.00000
     24      -9.3870      2.00000
     25      -8.5061      2.00000
     26      -8.5061      2.00000
     27      -7.9905      2.00000
     28      -7.9905      2.00000
     29       9.4156      0.00000
     30       9.4156      0.00000
     31      10.4901      0.00000
     32      10.4901      0.00000
     33      11.1890      0.00000
     34      11.1890      0.00000
     35      11.7909      0.00000
     36      11.7909      0.00000
     37      12.8449      0.00000
     38      12.8449      0.00000
     39      13.1397      0.00000
     40      13.1397      0.00000
     41      13.8224      0.00000
     42      13.8224      0.00000
     43      14.5488      0.00000
     44      14.5487      0.00000
     45      15.4284      0.00000
     46      15.4282      0.00000
     47      15.9805      0.00000
     48      16.0242      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8874      2.00000
      2     -32.8874      2.00000
      3     -32.8750      2.00000
      4     -32.8750      2.00000
      5     -21.2731      2.00000
      6     -21.2731      2.00000
      7     -21.1910      2.00000
      8     -21.1910      2.00000
      9     -15.0310      2.00000
     10     -15.0310      2.00000
     11     -14.7458      2.00000
     12     -14.7458      2.00000
     13     -13.4965      2.00000
     14     -13.4965      2.00000
     15     -13.1161      2.00000
     16     -13.1161      2.00000
     17     -12.0324      2.00000
     18     -12.0324      2.00000
     19     -12.0018      2.00000
     20     -12.0018      2.00000
     21      -9.4787      2.00000
     22      -9.4787      2.00000
     23      -9.4510      2.00000
     24      -9.4510      2.00000
     25      -8.2391      2.00000
     26      -8.2391      2.00000
     27      -7.9972      2.00000
     28      -7.9972      2.00000
     29       9.5464      0.00000
     30       9.5464      0.00000
     31       9.8001      0.00000
     32       9.8001      0.00000
     33      10.3831      0.00000
     34      10.3831      0.00000
     35      11.3080      0.00000
     36      11.3080      0.00000
     37      12.5221      0.00000
     38      12.5221      0.00000
     39      12.9409      0.00000
     40      12.9409      0.00000
     41      14.4105      0.00000
     42      14.4117      0.00000
     43      15.0219      0.00000
     44      15.0221      0.00000
     45      15.5485      0.00000
     46      15.6498      0.00000
     47      16.8561      0.00000
     48      17.0454      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.926   0.011  -0.064  -0.001   0.006   0.013  -0.000   0.003
  0.011  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.064   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.705   0.000   0.000  -1.309  -0.001
  0.006   0.001   0.001   0.000  -3.706  -0.002  -0.001  -1.305
  0.013   0.002   0.001   0.000  -0.002  -3.709  -0.001   0.009
 -0.000   0.000   0.000  -1.309  -0.001  -0.001  28.027   0.000
  0.003  -0.001  -0.000  -0.001  -1.305   0.009   0.000  28.025
  0.006  -0.002  -0.000  -0.001   0.009  -1.291   0.001  -0.007
 -0.000  -0.000  -0.000   1.020   0.000   0.001 -19.394  -0.000
 -0.000   0.001   0.000   0.000   1.017  -0.005  -0.000 -19.392
 -0.000   0.002   0.000   0.001  -0.005   1.008  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.014  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.001   0.001   0.021
  0.005   0.001   0.001  -0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.397   0.006   0.444   0.020  -0.052  -0.125   0.000  -0.001  -0.003  -0.000   0.000   0.001   0.001  -0.002   0.003  -0.006
  0.006   0.001   0.003  -0.002   0.003   0.009  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.444   0.003   0.144   0.002   0.005  -0.001  -0.000   0.001   0.002  -0.000   0.001   0.001  -0.000  -0.001   0.000  -0.000
  0.020  -0.002   0.002   1.140   0.007   0.020   0.054  -0.001   0.000   0.010  -0.000  -0.000  -0.008  -0.048   0.007  -0.009
 -0.052   0.003   0.005   0.007   1.078  -0.142  -0.001   0.055  -0.002  -0.001   0.012   0.002  -0.008   0.007   0.001  -0.016
 -0.125   0.009  -0.001   0.020  -0.142   0.867   0.000  -0.002   0.052  -0.000   0.002   0.015  -0.003  -0.008  -0.012   0.045
  0.000  -0.000  -0.000   0.054  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.055  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.001   0.002   0.000  -0.002   0.052  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.010  -0.001  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.001  -0.000   0.012   0.002  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.001   0.000   0.001  -0.000   0.002   0.015  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008  -0.008  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.001  -0.048   0.007  -0.008  -0.002   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.003  -0.000   0.000   0.007   0.001  -0.012   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006   0.001  -0.000  -0.009  -0.016   0.045  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.003   0.001   0.001   0.002   0.046   0.014   0.000   0.002   0.001  -0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.007   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.001   0.035  -0.004   0.006   0.002  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.009  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.001   0.007   0.011  -0.034   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.001  -0.002  -0.001  -0.034  -0.012  -0.000  -0.002  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000


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


    FORLOC:  cpu time    0.0040: real time    0.0045
    FORHF :  cpu time    6.7580: real time    6.7565
    FORNL :  cpu time    0.2180: real time    0.2185
    FORCOR:  cpu time    0.3999: real time    0.3996
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.932E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.739E+01 -.135E+01 0.303E+01
   -.932E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.739E+01 0.135E+01 0.303E+01
   -.932E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.739E+01 -.135E+01 -.303E+01
   0.932E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.739E+01 0.135E+01 -.303E+01
   -.831E+02 0.291E+02 -.288E+01   0.115E+03 -.638E+02 -.186E+01   -.238E+02 0.286E+02 0.482E+01
   0.831E+02 -.291E+02 -.288E+01   -.115E+03 0.638E+02 -.186E+01   0.238E+02 -.286E+02 0.482E+01
   0.831E+02 0.291E+02 0.288E+01   -.115E+03 -.638E+02 0.186E+01   0.238E+02 0.286E+02 -.482E+01
   -.831E+02 -.291E+02 0.288E+01   0.115E+03 0.638E+02 0.186E+01   -.238E+02 -.286E+02 -.482E+01
   -.195E+02 -.455E+02 -.320E+02   0.208E+02 0.498E+02 0.348E+02   -.195E+01 -.606E+01 -.394E+01
   0.195E+02 0.455E+02 -.320E+02   -.208E+02 -.498E+02 0.348E+02   0.195E+01 0.606E+01 -.394E+01
   0.195E+02 -.455E+02 0.320E+02   -.208E+02 0.498E+02 -.348E+02   0.195E+01 -.606E+01 0.394E+01
   -.195E+02 0.455E+02 0.320E+02   0.208E+02 -.498E+02 -.348E+02   -.195E+01 0.606E+01 0.394E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.495E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.495E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.495E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.495E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.420E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.420E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.420E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.420E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   -.396E-04 -.124E-03 -.821E-04   0.284E-13 -.284E-13 0.355E-13   0.178E-14 -.355E-14 0.355E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.743069     -0.973937     -1.354242
      1.53639      2.28621      5.36903         0.743069      0.973937     -1.354242
      3.97279      0.03434      3.49807         0.743069     -0.973937      1.354242
      3.33641      4.60676      7.93162        -0.743069      0.973937      1.354242
      2.16840      2.20452      1.52603         5.912485     -4.029918      0.433718
      0.26800      2.43658      5.95958        -5.912485      4.029918      0.433718
      2.70440      4.52507      2.90752        -5.912485     -4.029918     -0.433718
      4.60480      0.11603      7.34107         5.912485      4.029918     -0.433718
      2.40716      3.03203      2.05362        -0.725020     -1.988996     -1.345341
      0.02924      1.60907      6.48717         0.725020      1.988996     -1.345341
      2.46564      0.71148      2.37993         0.725020     -1.988996      1.345341
      4.84356      3.92962      6.81348        -0.725020      1.988996      1.345341
      0.73287      1.45081      0.35202        -0.099223      0.299643      0.202476
      1.70353      3.19029      4.78557         0.099223     -0.299643      0.202476
      4.13993      3.77136      4.08153         0.099223      0.299643     -0.202476
      3.16927      0.86974      8.51508        -0.099223     -0.299643     -0.202476
      0.14082      2.42126      1.66879        -0.622710      0.345401      0.456144
      2.29558      2.21984      6.10234         0.622710     -0.345401      0.456144
      4.73198      0.10071      2.76476         0.622710      0.345401     -0.456144
      2.57722      4.54039      7.19831        -0.622710     -0.345401     -0.456144
      0.89513      3.16894      0.24385        -0.193076      0.515662     -0.004502
      1.54127      1.47216      4.67739         0.193076     -0.515662     -0.004502
      3.97767      0.84839      4.18970         0.193076      0.515662      0.004502
      3.33153      3.79271      8.62325        -0.193076     -0.515662      0.004502
 -----------------------------------------------------------------------------------
    total drift:                               -0.000040     -0.000124     -0.000082


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.18129850 eV

  energy  without entropy=     -219.18129850  energy(sigma->0) =     -219.18129850
 


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


    POTLOK:  cpu time    0.4029: real time    0.4032


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


     LOOP+:  cpu time  223.0961: real time  230.1457
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    64662. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21086. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2239. kBytes
   wavefun   :       5085. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      224.665
                            User time (sec):      223.507
                          System time (sec):        1.158
                         Elapsed time (sec):      231.853
  
                   Maximum memory used (kb):      124084.
                   Average memory used (kb):           0.
  
                          Minor page faults:        54132
                          Major page faults:            0
                 Voluntary context switches:         5978
 
 PROFILE, used timers:     171
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                          231.856109                                1   1
    2      rspher_all                            0.001731                              1   2
    3      brgrid                                0.000106                              1   2
    4      fft3d_mpi                             0.205531                            536   2
    5        fftbas_plan_mpi                       0.182244                          536   3
    6          dfftw_execute                         0.074177                       1608   4
    7          map_backward                          0.043153                        492   4
    8            map_gather                            0.013417                      246   5
    9            map_scatter                           0.011319                      246   5
   10          map_forward                           0.054282                        580   4
   11            map_gather                            0.013594                      331   5
   12            map_scatter                           0.014853                      331   5
   13      spher                                 0.017081                              1   2
   14      phase                                 0.013221                              5   2
   15      setdij_                               0.027017                             42   2
   16      proj                                  0.039004                              4   2
   17        proj1                                 0.038962                           12   3
   18      orthch                                0.010469                              1   2
   19        overl                                 0.000108                            4   3
   20        redis_proj                            0.001826                           12   3
   21        redis_pw                              0.005190                            8   3
   22        orth1                                 0.001345                            8   3
   23        lincom                                0.001175                            4   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            0.397007                             41   2
   26        soft_charge_sym                       0.324140                           41   3
   27          w1_copy                               0.009604                        328   4
   28          fftwav_mpi                            0.203700                        328   4
   29            fftwav                                0.203528                      328   5
   30              fft3d                                 0.171666                    328   6
   31          pw_charge                             0.030009                        328   4
   32          fft3d_mpi                             0.026944                         41   4
   33            fftbas_plan_mpi                       0.015025                       41   5
   34              dfftw_execute                         0.005689                    123   6
   35              map_backward                          0.008262                     82   6
   36                map_gather                            0.003540                   82   7
   37                map_scatter                           0.000393                   82   7
   38        depsum_sym                            0.031462                           41   3
   39          w1_copy                               0.018116                        492   4
   40        fft3d_mpi                             0.015712                           41   3
   41          fftbas_plan_mpi                       0.014981                         41   4
   42            dfftw_execute                         0.005726                      123   5
   43            map_backward                          0.008097                       82   5
   44              map_gather                            0.002303                     41   6
   45              map_scatter                           0.001922                     41   6
   46      set_dd_paw                           15.829864                             41   2
   47        set_rsgf_all                          0.000019                           41   3
   48      edwav                               101.046129                             40   2
   49        phase                                 0.514244                          160   3
   50        fock_acc                             96.455890                          240   3
   51          w1_gather_glb                         2.166857                        240   4
   52            w1_copy                               0.026244                      240   5
   53            fftwav_mpi                            0.212841                      240   5
   54              fftwav                                0.212608                    240   6
   55                fft3d                                 0.140548                  240   7
   56          w1_copy                               0.089262                       1920   4
   57          fftwav_mpi                            1.482278                       1920   4
   58            fftwav                                1.480383                     1920   5
   59              fft3d                                 1.118517                   1920   6
   60          fock_charge_mu                       25.365769                       1920   4
   61            racc0mu_hf                            5.693380                     1920   5
   62          fft3d_mpi                            35.794965                      61440   4
   63            fft3d                                35.738579                    61440   5
   64          apply_gfac_exchange                   3.910017                      30720   4
   65          vhamil_trace                          7.985259                      30720   4
   66          rpromu_hf                             3.464568                       1920   4
   67          calc_dllmm_trans                      4.636872                      30720   4
   68          overl_fock                            0.495835                      30720   4
   69          m_sum                                 4.924788                        240   4
   70          overl1                                0.009964                        240   4
   71          vnlac0                                1.006686                        240   4
   72            gemm                                  0.816709                     5760   5
   73            work_mul_crexp                        0.181708                     5760   5
   74          fftext_mpi                            0.167596                        240   4
   75            fft3d_mpi                             0.154568                      240   5
   76              fft3d                                 0.154309                    240   6
   77        overl                                 0.013260                          400   3
   78        redis_proj                            0.071269                         2000   3
   79        redis_pw                              0.162038                         1200   3
   80        fftwav_mpi                            0.393604                          480   3
   81          fftwav                                0.393256                        480   4
   82            fft3d                                 0.283092                      480   5
   83        hamilt_local                          0.271014                          240   3
   84          vhamil                                0.105159                        240   4
   85          kinhamil                              0.165318                        240   4
   86            fftext_mpi                            0.155030                      240   5
   87              fft3d_mpi                             0.136313                    240   6
   88                fft3d                                 0.136081                  240   7
   89        orth1                                 0.030349                          240   3
   90        vnlac0                                0.998511                          240   3
   91          gemm                                  0.813237                       5760   4
   92          work_mul_crexp                        0.178928                       5760   4
   93        proj1                                 0.882651                          240   3
   94        eccp                                  0.174110                          720   3
   95        w1_dscal                              0.019844                          240   3
   96        pdssyex_zheevx                        0.240383                          160   3
   97        lincom                                0.152293                          320   3
   98        orthch                                0.136749                           40   3
   99          overl                                 0.004924                        160   4
  100          redis_proj                            0.017376                        480   4
  101          orth1                                 0.054435                        320   4
  102          lincom                                0.040506                        160   4
  103        redis_pw_over_bands                   0.031379                           40   3
  104          redis_pw_all                          0.031353                         40   4
  105            redis_pw                              0.031228                      160   5
  106      eddiag                               97.253595                             20   2
  107        phase                                 0.236120                           80   3
  108        fock_acc                             96.816902                          240   3
  109          w1_gather_glb                         2.153604                        240   4
  110            w1_copy                               0.025487                      240   5
  111            fftwav_mpi                            0.212309                      240   5
  112              fftwav                                0.212080                    240   6
  113                fft3d                                 0.144928                  240   7
  114          w1_copy                               0.085789                       1920   4
  115          fftwav_mpi                            1.533428                       1920   4
  116            fftwav                                1.531793                     1920   5
  117              fft3d                                 1.182823                   1920   6
  118          fock_charge_mu                       25.310567                       1920   4
  119            racc0mu_hf                            5.921743                     1920   5
  120          fft3d_mpi                            35.854490                      61440   4
  121            fft3d                                35.803006                    61440   5
  122          apply_gfac_exchange                   3.889929                      30720   4
  123          vhamil_trace                          7.998619                      30720   4
  124          rpromu_hf                             3.559378                       1920   4
  125          calc_dllmm_trans                      4.686547                      30720   4
  126          overl_fock                            0.490836                      30720   4
  127          m_sum                                 5.140499                        240   4
  128          overl1                                0.010003                        240   4
  129          vnlac0                                1.006810                        240   4
  130            gemm                                  0.812219                     5760   5
  131            work_mul_crexp                        0.186602                     5760   5
  132          fftext_mpi                            0.169302                        240   4
  133            fft3d_mpi                             0.155255                      240   5
  134              fft3d                                 0.155029                    240   6
  135        fftwav_mpi                            0.143849                          240   3
  136          fftwav                                0.143731                        240   4
  137            fft3d                                 0.124463                      240   5
  138        eccp                                  0.030217                          240   3
  139        w1_dot                                0.004820                          240   3
  140      force_and_stress                      7.384276                              1   2
  141        forloc                                0.004451                            1   3
  142        rspher_all                            0.007102                            3   3
  143        phase                                 0.012013                            4   3
  144        projxyz                               0.150990                            4   3
  145          phase                                 0.000000                          4   4
  146        w1_copy                               0.004591                          108   3
  147        fftwav_mpi                            0.081541                          108   3
  148          fftwav                                0.081445                        108   4
  149            fft3d                                 0.061837                      108   5
  150        fft3d_mpi                             1.883201                         3083   3
  151          fft3d                                 1.875407                       3072   4
  152          fftbas_plan_mpi                       0.003853                         11   4
  153            dfftw_execute                         0.001597                       33   5
  154            map_backward                          0.001101                       12   5
  155              map_gather                            0.000326                      6   6
  156              map_scatter                           0.000277                      6   6
  157            map_forward                           0.000919                       10   5
  158              map_gather                            0.000310                      5   6
  159              map_scatter                           0.000238                      5   6
  160        apply_gfac                            0.164343                         1536   3
  161        rpro1_hf                              1.620515                         6144   3
  162        calc_dllmm_trans                      1.134841                         6144   3
  163        eccp_nl_fock                          0.180258                       110592   3
  164        fornl                                 0.214998                            1   3
  165          phase                                 0.012230                          4   4
  166        fordep                                0.003328                            1   3
  167          setdij_                               0.003218                          6   4
  168        setdij_                               0.000520                            1   3
  169        set_dd_paw                            0.384201                            1   3
  170          set_rsgf_all                          0.000000                          1   4
  171        forhar                                0.001731                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                  77.090283      132148
 fock_charge_mu                         39.061212        3840
 set_dd_paw                             16.214046          42
 vhamil_trace                           15.983879       61440
 racc0mu_hf                             11.615123        3840
 calc_dllmm_trans                       10.458261       67584
 m_sum                                  10.065287         480
 fock_acc                                9.882276         480
 total_time                              9.631078           1
 apply_gfac_exchange                     7.799946       61440
 rpromu_hf                               7.023946        3840
 w1_gather_glb                           3.843580         480
 gemm                                    2.442164       17280
 rpro1_hf                                1.620515        6144
 force_and_stress                        1.535650           1
 fftwav                                  1.030952        5476
 overl_fock                              0.986671       61440
 proj1                                   0.921613         252
 phase                                   0.787827         257
 work_mul_crexp                          0.547238       17280
 edwav                                   0.498542          40
 w1_copy                                 0.259093        5248
 pdssyex_zheevx                          0.240383         160
 eccp                                    0.204327         960
 fornl                                   0.202768           1
 redis_pw                                0.198456        1368
 lincom                                  0.193975         484
 eccp_nl_fock                            0.180258      110592
 apply_gfac                              0.164343        1536
 projxyz                                 0.150990           4
 fft3d_mpi                               0.148467      127301
 vhamil                                  0.105159         240
 redis_proj                              0.090471        2492
 dfftw_execute                           0.087190        1887
 orth1                                   0.086129         568
 soft_charge_sym                         0.053882          41
 fftext_mpi                              0.045793         720
 map_gather                              0.033489         711
 setdij_                                 0.030755          49
 pw_charge                               0.030009         328
 map_scatter                             0.029002         711
 map_backward                            0.027116         668
 map_forward                             0.026207         590
 set_charge                              0.025693          41
 vnlac0                                  0.022605         720
 eddiag                                  0.021688          20
 orthch                                  0.020332          41
 overl1                                  0.019966         480
 w1_dscal                                0.019844         240
 overl                                   0.018291         564
 spher                                   0.017081           1
 depsum_sym                              0.013346          41
 fftbas_plan_mpi                         0.013099         629
 kinhamil                                0.010288         240
 rspher_all                              0.008833           4
 w1_dot                                  0.004820         240
 fftwav_mpi                              0.004725        5476
 forloc                                  0.004451           1
 forhar                                  0.001731           1
 hamilt_local                            0.000538         240
 redis_pw_all                            0.000125          40
 fordep                                  0.000110           1
 brgrid                                  0.000106           1
 proj                                    0.000042           4
 redis_pw_over_bands                     0.000026          41
 set_rsgf_all                            0.000019          42
 ---------------------------------------------------------------
  summed up times    231.856109142303     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                            231.856109           1
 fock_acc                              193.272792         480
 edwav                                 101.046129          40
 eddiag                                 97.253595          20
 fft3d                                  77.090283      132148
 fft3d_mpi                              74.226979      127301
 fock_charge_mu                         50.676336        3840
 set_dd_paw                             16.214065          42
 vhamil_trace                           15.983879       61440
 racc0mu_hf                             11.615123        3840
 calc_dllmm_trans                       10.458261       67584
 m_sum                                  10.065287         480
 apply_gfac_exchange                     7.799946       61440
 force_and_stress                        7.384276           1
 rpromu_hf                               7.023946        3840
 w1_gather_glb                           4.320461         480
 fftwav_mpi                              4.263550        5476
 fftwav                                  4.258826        5476
 vnlac0                                  3.012007         720
 gemm                                    2.442164       17280
 rpro1_hf                                1.620515        6144
 overl_fock                              0.986671       61440
 proj1                                   0.921613         252
 phase                                   0.787827         257
 work_mul_crexp                          0.547238       17280
 fftext_mpi                              0.491929         720
 set_charge                              0.397007          41
 soft_charge_sym                         0.324140          41
 hamilt_local                            0.271014         240
 w1_copy                                 0.259093        5248
 pdssyex_zheevx                          0.240383         160
 fftbas_plan_mpi                         0.216103         629
 fornl                                   0.214998           1
 eccp                                    0.204327         960
 redis_pw                                0.198456        1368
 lincom                                  0.193975         484
 eccp_nl_fock                            0.180258      110592
 kinhamil                                0.165318         240
 apply_gfac                              0.164343        1536
 projxyz                                 0.150990           4
 orthch                                  0.147218          41
 vhamil                                  0.105159         240
 redis_proj                              0.090471        2492
 dfftw_execute                           0.087190        1887
 orth1                                   0.086129         568
 map_backward                            0.060614         668
 map_forward                             0.055201         590
 proj                                    0.039004           4
 map_gather                              0.033489         711
 depsum_sym                              0.031462          41
 redis_pw_over_bands                     0.031379          41
 redis_pw_all                            0.031353          40
 setdij_                                 0.030755          49
 pw_charge                               0.030009         328
 map_scatter                             0.029002         711
 overl1                                  0.019966         480
 w1_dscal                                0.019844         240
 overl                                   0.018291         564
 spher                                   0.017081           1
 rspher_all                              0.008833           4
 w1_dot                                  0.004820         240
 forloc                                  0.004451           1
 fordep                                  0.003328           1
 forhar                                  0.001731           1
 brgrid                                  0.000106           1
 set_rsgf_all                            0.000019          42
 ---------------------------------------------------------------
 
Profiling took   0.158988  0.078576  0.003870  0.003820 seconds
Profiling took   0.143507 seconds
