 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:34:26
 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=    0.0905 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.6532 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0162 (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 =  45360
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1561
   dimension x,y,z NGX =    30 NGY =   28 NGZ =   54
   dimension x,y,z NGXF=    60 NGYF=   56 NGZF=  108
   support grid    NGXF=    60 NGYF=   56 NGZF=  108
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.24, 10.03, 10.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.47, 20.06, 20.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   28 NGZ =   53
 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  =  600.0 eV  44.10 Ry    6.64 a.u.   9.73  9.27 17.71*2*pi/ulx,y,z
   ENINI  =  600.0     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  :      600.00
  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  :      600.00
  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:    6715
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:    6696
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:    6682
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:    6720

 maximum and minimum number of plane-waves per node :      6720     6682

 maximum number of plane-waves:      6720
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   17
   IXMIN=  -10   IYMIN=   -9   IZMIN=  -17

 WARNING: aliasing errors must be expected set NGX to  40 to avoid them
 WARNING: aliasing errors must be expected set NGY to  38 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  70 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   2400.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   2400.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   2400.0
 Maximum index for augmentation-charges in exchange          317
 HFRCUT set to (new)   5.76391397527177     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    57446. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16773. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       1344. kBytes
   wavefun   :       4089. kBytes
 
     INWAV:  cpu time    0.0700: real time    0.0706
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 35
  (NGX  = 60   NGY  = 56   NGZ  =108)
  gives a total of  12635 points

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


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


 Maximum index for augmentation-charges          142 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0017


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


    POTLOK:  cpu time    0.0150: real time    0.0151
    SETDIJ:  cpu time    0.3879: real time    0.3875
    TRIAL :  cpu time    4.0524: real time    4.0850
    CORREC:  cpu time    4.3143: real time    4.3499
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7787: real time    8.8473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155790E+03  (-0.1659497E+01)
 number of electron      56.0000023 magnetization 
 augmentation part        0.2859443 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.46500349
  -exchange      EXHF   =       670.45396992
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2588.89116592    -2591.31902380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.34923639
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -215.57899849 eV

  energy without entropy =     -215.57899849  energy(sigma->0) =     -215.57899849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    4.0344: real time    4.0450
    CORREC:  cpu time    4.3033: real time    4.3027
    CHARGE:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    8.7467: real time    8.7679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1675186E+01  (-0.4153517E+00)
 number of electron      56.0000022 magnetization 
 augmentation part        0.3108513 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1211.70126017
  -exchange      EXHF   =       671.55948987
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2435.90062382    -2438.12594891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -908.09621895
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.25418499 eV

  energy without entropy =     -217.25418499  energy(sigma->0) =     -217.25418499
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3879: real time    0.3866
    TRIAL :  cpu time    4.0424: real time    4.0414
    CORREC:  cpu time    4.2983: real time    4.2962
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7497: real time    8.7481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4194312E+00  (-0.1805177E+00)
 number of electron      56.0000024 magnetization 
 augmentation part        0.3239807 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1220.52361383
  -exchange      EXHF   =       674.24322251
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2580.83148048    -2583.12794986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -902.30588481
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.67361616 eV

  energy without entropy =     -217.67361616  energy(sigma->0) =     -217.67361616
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3859: real time    0.3866
    TRIAL :  cpu time    3.9994: real time    4.0027
    CORREC:  cpu time    4.2983: real time    4.3003
    CHARGE:  cpu time    0.0080: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7057: real time   11.1278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854751E+00  (-0.5226236E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3289125 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.27136923
  -exchange      EXHF   =       676.32041015
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2552.52514620    -2554.84996941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.79243833
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.85909128 eV

  energy without entropy =     -217.85909128  energy(sigma->0) =     -217.85909128
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3859: real time    0.3867
    TRIAL :  cpu time    4.0514: real time    4.0528
    CORREC:  cpu time    4.3003: real time    4.3012
    CHARGE:  cpu time    0.0080: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7597: real time    8.7647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5248358E-01  (-0.2835331E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3367332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.40107462
  -exchange      EXHF   =       676.52466631
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2526.95091294    -2529.27937474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.91583409
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.91157485 eV

  energy without entropy =     -217.91157485  energy(sigma->0) =     -217.91157485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3867
    TRIAL :  cpu time    4.0474: real time    4.0458
    CORREC:  cpu time    4.3023: real time    4.3007
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7577: real time    8.7576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2867010E-01  (-0.1057208E-01)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3349302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.85023196
  -exchange      EXHF   =       676.73796041
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2552.77540351    -2555.11813726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -896.69436901
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.94024496 eV

  energy without entropy =     -217.94024496  energy(sigma->0) =     -217.94024496
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0110: real time    0.0126
    SETDIJ:  cpu time    0.3879: real time    0.3866
    TRIAL :  cpu time    4.0444: real time    4.0428
    CORREC:  cpu time    4.3053: real time    4.3059
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7587: real time    8.7592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062703E-01  (-0.3602390E-02)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3338171 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.57826241
  -exchange      EXHF   =       677.19417977
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.77148448    -2554.11479473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.43260844
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95087199 eV

  energy without entropy =     -217.95087199  energy(sigma->0) =     -217.95087199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3879: real time    0.3869
    TRIAL :  cpu time    4.0094: real time    4.0093
    CORREC:  cpu time    4.2993: real time    4.3015
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7177: real time    9.8816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3602977E-02  (-0.1524442E-02)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3344158 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.97048792
  -exchange      EXHF   =       677.32260646
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2548.73484282    -2551.07723093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.17333475
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95447496 eV

  energy without entropy =     -217.95447496  energy(sigma->0) =     -217.95447496
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time    4.0454: real time    4.0438
    CORREC:  cpu time    4.2993: real time    4.2982
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7527: real time    8.7532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1524790E-02  (-0.5521809E-03)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3351406 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.82353442
  -exchange      EXHF   =       677.31076736
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.22899720    -2552.57232484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30903440
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95599975 eV

  energy without entropy =     -217.95599975  energy(sigma->0) =     -217.95599975
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3879: real time    0.3866
    TRIAL :  cpu time    4.0404: real time    4.0396
    CORREC:  cpu time    4.2963: real time    4.2977
    CHARGE:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    8.7467: real time    8.7483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5522854E-03  (-0.2127070E-03)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3353066 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.83671154
  -exchange      EXHF   =       677.31860603
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.98289481    -2553.32710769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30336299
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95655204 eV

  energy without entropy =     -217.95655204  energy(sigma->0) =     -217.95655204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3859: real time    0.3866
    TRIAL :  cpu time    4.0514: real time    4.0538
    CORREC:  cpu time    4.2993: real time    4.3002
    CHARGE:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    8.7577: real time    8.7643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127224E-03  (-0.9508892E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3350738 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.92017782
  -exchange      EXHF   =       677.34122266
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2551.05890568    -2553.40318246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.24266217
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95676476 eV

  energy without entropy =     -217.95676476  energy(sigma->0) =     -217.95676476
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time    4.0434: real time    4.0461
    CORREC:  cpu time    4.3043: real time    4.3028
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7557: real time    8.7594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9507682E-04  (-0.4949113E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3349475 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.89889848
  -exchange      EXHF   =       677.34419387
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.58941081    -2552.93308309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.26761230
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95685984 eV

  energy without entropy =     -217.95685984  energy(sigma->0) =     -217.95685984
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3867
    TRIAL :  cpu time    4.0474: real time    4.0450
    CORREC:  cpu time    4.3073: real time    4.3056
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7627: real time    8.7611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4948724E-04  (-0.2088050E-04)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3349825 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.87058904
  -exchange      EXHF   =       677.34358611
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.60562284    -2552.94900514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29565345
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95690932 eV

  energy without entropy =     -217.95690932  energy(sigma->0) =     -217.95690932
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0125
    SETDIJ:  cpu time    0.3859: real time    0.3866
    TRIAL :  cpu time    4.0364: real time    4.0353
    CORREC:  cpu time    4.3043: real time    4.3031
    CHARGE:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    8.7467: real time    8.7489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2087962E-04  (-0.7668893E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3350072 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.87152263
  -exchange      EXHF   =       677.34573316
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.68551363    -2553.02895374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29682997
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95693020 eV

  energy without entropy =     -217.95693020  energy(sigma->0) =     -217.95693020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3869
    TRIAL :  cpu time    4.0464: real time    4.0465
    CORREC:  cpu time    4.3043: real time    4.3056
    CHARGE:  cpu time    0.0080: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7607: real time    8.7636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7669015E-05  (-0.3254710E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3350227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.86932223
  -exchange      EXHF   =       677.34597419
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.62317288    -2552.96665327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.29923880
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95693787 eV

  energy without entropy =     -217.95693787  energy(sigma->0) =     -217.95693787
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0126
    SETDIJ:  cpu time    0.3859: real time    0.3866
    TRIAL :  cpu time    3.9994: real time    3.9979
    CORREC:  cpu time    4.2983: real time    4.2973
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7067: real time   11.1054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3254713E-05  (-0.1461646E-05)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3350243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.85891515
  -exchange      EXHF   =       677.34400695
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.57803465    -2552.92153251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30766442
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95694113 eV

  energy without entropy =     -217.95694113  energy(sigma->0) =     -217.95694113
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0120: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3866
    TRIAL :  cpu time    4.0374: real time    4.0361
    CORREC:  cpu time    4.2853: real time    4.2939
    CHARGE:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    8.7307: real time    8.7410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1461634E-05  (-0.7321777E-06)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3350142 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.85058821
  -exchange      EXHF   =       677.34222604
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.55003760    -2552.89353787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31420950
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95694259 eV

  energy without entropy =     -217.95694259  energy(sigma->0) =     -217.95694259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0130: real time    0.0126
    SETDIJ:  cpu time    0.3869: real time    0.3865
    TRIAL :  cpu time    4.0374: real time    4.0369
    CORREC:  cpu time    4.3003: real time    4.3030
    CHARGE:  cpu time    0.0080: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    8.7477: real time    8.7526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7321789E-06  (-0.3898577E-06)
 number of electron      56.0000025 magnetization 
 augmentation part        0.3350092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.84867429
  -exchange      EXHF   =       677.34166869
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2550.51801220    -2552.86150864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.31557064
  atomic energy  EATOM  =      2351.51179029
  ---------------------------------------------------
  free energy    TOTEN  =      -217.95694332 eV

  energy without entropy =     -217.95694332  energy(sigma->0) =     -217.95694332
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7934


 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 -87.0055       2 -87.0055       3 -87.0055       4 -87.0055       5 -79.9794
       6 -79.9794       7 -79.9794       8 -79.9794       9 -20.6702      10 -20.6702
      11 -20.6702      12 -20.6702      13 -17.8865      14 -17.8865      15 -17.8865
      16 -17.8865      17 -18.0764      18 -18.0764      19 -18.0764      20 -18.0764
      21 -18.0181      22 -18.0181      23 -18.0181      24 -18.0181
 
 
 
 E-fermi :  -7.7051     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.4192      2.00000
      2     -33.3698      2.00000
      3     -32.6534      2.00000
      4     -32.6145      2.00000
      5     -21.4163      2.00000
      6     -21.2246      2.00000
      7     -21.0247      2.00000
      8     -20.7583      2.00000
      9     -15.7043      2.00000
     10     -15.4129      2.00000
     11     -14.4805      2.00000
     12     -14.4784      2.00000
     13     -13.3888      2.00000
     14     -13.3567      2.00000
     15     -12.7251      2.00000
     16     -12.6698      2.00000
     17     -12.5976      2.00000
     18     -12.2705      2.00000
     19     -11.8583      2.00000
     20     -11.6541      2.00000
     21     -10.0163      2.00000
     22      -9.8987      2.00000
     23      -9.2154      2.00000
     24      -8.9050      2.00000
     25      -8.6822      2.00000
     26      -8.1320      2.00000
     27      -8.0012      2.00000
     28      -7.8904      2.00000
     29       8.0816      0.00000
     30       8.3297      0.00000
     31       8.9962      0.00000
     32       9.4772      0.00000
     33      10.5821      0.00000
     34      11.9015      0.00000
     35      12.3162      0.00000
     36      12.3559      0.00000
     37      12.3946      0.00000
     38      13.0641      0.00000
     39      13.6018      0.00000
     40      13.7970      0.00000
     41      13.8779      0.00000
     42      14.5603      0.00000
     43      14.5713      0.00000
     44      14.8480      0.00000
     45      15.5281      0.00000
     46      15.5977      0.00000
     47      15.7882      0.00000
     48      16.0832      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.3750      2.00000
      2     -33.3750      2.00000
      3     -32.6304      2.00000
      4     -32.6304      2.00000
      5     -21.2779      2.00000
      6     -21.2779      2.00000
      7     -21.2419      2.00000
      8     -21.2419      2.00000
      9     -15.5050      2.00000
     10     -15.5050      2.00000
     11     -14.1271      2.00000
     12     -14.1271      2.00000
     13     -13.5131      2.00000
     14     -13.5131      2.00000
     15     -12.9364      2.00000
     16     -12.9364      2.00000
     17     -12.1376      2.00000
     18     -12.1376      2.00000
     19     -11.8970      2.00000
     20     -11.8970      2.00000
     21      -9.9452      2.00000
     22      -9.9452      2.00000
     23      -8.6125      2.00000
     24      -8.6125      2.00000
     25      -8.3223      2.00000
     26      -8.3223      2.00000
     27      -7.9201      2.00000
     28      -7.9201      2.00000
     29       7.8917      0.00000
     30       7.8917      0.00000
     31       9.2881      0.00000
     32       9.2881      0.00000
     33      10.3407      0.00000
     34      10.3407      0.00000
     35      11.3319      0.00000
     36      11.3319      0.00000
     37      12.1828      0.00000
     38      12.1828      0.00000
     39      13.6192      0.00000
     40      13.6192      0.00000
     41      14.6489      0.00000
     42      14.6489      0.00000
     43      14.8551      0.00000
     44      14.8551      0.00000
     45      15.2633      0.00000
     46      15.2633      0.00000
     47      17.1638      0.00000
     48      17.1690      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -33.0325      2.00000
      2     -33.0325      2.00000
      3     -33.0134      2.00000
      4     -33.0134      2.00000
      5     -21.1356      2.00000
      6     -21.1356      2.00000
      7     -21.0493      2.00000
      8     -21.0493      2.00000
      9     -15.1585      2.00000
     10     -15.1585      2.00000
     11     -15.0048      2.00000
     12     -15.0048      2.00000
     13     -13.2340      2.00000
     14     -13.2340      2.00000
     15     -12.7237      2.00000
     16     -12.7237      2.00000
     17     -12.4406      2.00000
     18     -12.4406      2.00000
     19     -11.6733      2.00000
     20     -11.6733      2.00000
     21      -9.9794      2.00000
     22      -9.9794      2.00000
     23      -9.3518      2.00000
     24      -9.3518      2.00000
     25      -8.4578      2.00000
     26      -8.4578      2.00000
     27      -7.9339      2.00000
     28      -7.9339      2.00000
     29       9.4215      0.00000
     30       9.4215      0.00000
     31      10.4974      0.00000
     32      10.4974      0.00000
     33      11.2043      0.00000
     34      11.2043      0.00000
     35      11.8074      0.00000
     36      11.8074      0.00000
     37      12.8534      0.00000
     38      12.8534      0.00000
     39      13.1470      0.00000
     40      13.1470      0.00000
     41      13.8236      0.00000
     42      13.8236      0.00000
     43      14.5506      0.00000
     44      14.5506      0.00000
     45      15.4350      0.00000
     46      15.4351      0.00000
     47      15.9889      0.00000
     48      15.9906      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -33.0166      2.00000
      2     -33.0166      2.00000
      3     -33.0041      2.00000
      4     -33.0041      2.00000
      5     -21.2875      2.00000
      6     -21.2875      2.00000
      7     -21.2055      2.00000
      8     -21.2055      2.00000
      9     -15.0079      2.00000
     10     -15.0079      2.00000
     11     -14.7258      2.00000
     12     -14.7258      2.00000
     13     -13.4721      2.00000
     14     -13.4721      2.00000
     15     -13.0875      2.00000
     16     -13.0875      2.00000
     17     -11.9969      2.00000
     18     -11.9969      2.00000
     19     -11.9693      2.00000
     20     -11.9693      2.00000
     21      -9.4498      2.00000
     22      -9.4498      2.00000
     23      -9.4192      2.00000
     24      -9.4192      2.00000
     25      -8.1893      2.00000
     26      -8.1893      2.00000
     27      -7.9436      2.00000
     28      -7.9436      2.00000
     29       9.5505      0.00000
     30       9.5505      0.00000
     31       9.7948      0.00000
     32       9.7948      0.00000
     33      10.3841      0.00000
     34      10.3841      0.00000
     35      11.3185      0.00000
     36      11.3185      0.00000
     37      12.5392      0.00000
     38      12.5392      0.00000
     39      12.9515      0.00000
     40      12.9515      0.00000
     41      14.4123      0.00000
     42      14.4127      0.00000
     43      15.0241      0.00000
     44      15.0241      0.00000
     45      15.5217      0.00000
     46      15.6686      0.00000
     47      16.8308      0.00000
     48      17.0239      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  -0.063  -0.001   0.007   0.013  -0.000   0.003
  0.011  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.063   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.706   0.000   0.000  -1.305  -0.001
  0.007   0.001   0.001   0.000  -3.707  -0.002  -0.001  -1.301
  0.013   0.002   0.001   0.000  -0.002  -3.710  -0.001   0.009
 -0.000   0.000   0.000  -1.305  -0.001  -0.001  28.022   0.000
  0.003  -0.001  -0.000  -0.001  -1.301   0.009   0.000  28.019
  0.006  -0.002  -0.000  -0.001   0.009  -1.288   0.001  -0.007
 -0.000  -0.000  -0.000   1.016   0.000   0.001 -19.389  -0.000
 -0.000   0.001   0.000   0.000   1.014  -0.005  -0.000 -19.387
 -0.000   0.003   0.000   0.001  -0.005   1.005  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.022   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   0.001   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
  1.401   0.005   0.443   0.020  -0.054  -0.129   0.000  -0.001  -0.004  -0.000   0.001   0.002   0.001  -0.002   0.004  -0.008
  0.005   0.001   0.002  -0.003   0.009   0.021  -0.000   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.443   0.002   0.142   0.005  -0.012  -0.036  -0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.001   0.001  -0.002
  0.020  -0.003   0.005   1.142   0.007   0.020   0.059  -0.001   0.000   0.002  -0.001  -0.001  -0.008  -0.048   0.007  -0.008
 -0.054   0.009  -0.012   0.007   1.080  -0.142  -0.001   0.059  -0.003  -0.001   0.004   0.003  -0.008   0.007   0.001  -0.017
 -0.129   0.021  -0.036   0.020  -0.142   0.869   0.000  -0.003   0.056  -0.001   0.003   0.008  -0.003  -0.008  -0.012   0.042
  0.000  -0.000  -0.000   0.059  -0.001   0.000   0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001   0.001   0.000  -0.001   0.059  -0.003  -0.000   0.003   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.004   0.002  -0.000   0.000  -0.003   0.056  -0.000   0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.002  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001   0.004   0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.002   0.000   0.001  -0.001   0.003   0.008  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  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
  0.004  -0.000   0.001   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
 -0.008   0.001  -0.002  -0.008  -0.017   0.042  -0.000  -0.000   0.003  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003
 -0.004   0.001  -0.001   0.002   0.045   0.011   0.000   0.002   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.006   0.007   0.004   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   0.007   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   0.002   0.011  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.001  -0.000   0.007   0.009  -0.038   0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002
 -0.003  -0.001  -0.001  -0.001  -0.036  -0.016  -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    0.0040
    FORHF :  cpu time    5.5642: real time    5.5644
    FORNL :  cpu time    0.1770: real time    0.1772
    FORCOR:  cpu time    0.3979: real time    0.3973
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.931E+02 -.115E+02 0.419E+02   -.103E+03 0.121E+02 -.470E+02   0.725E+01 -.134E+01 0.297E+01
   -.931E+02 0.115E+02 0.419E+02   0.103E+03 -.121E+02 -.470E+02   -.725E+01 0.134E+01 0.297E+01
   -.931E+02 -.115E+02 -.419E+02   0.103E+03 0.121E+02 0.470E+02   -.725E+01 -.134E+01 -.297E+01
   0.931E+02 0.115E+02 -.419E+02   -.103E+03 -.121E+02 0.470E+02   0.725E+01 0.134E+01 -.297E+01
   -.830E+02 0.291E+02 -.288E+01   0.115E+03 -.638E+02 -.186E+01   -.241E+02 0.289E+02 0.488E+01
   0.830E+02 -.291E+02 -.288E+01   -.115E+03 0.638E+02 -.186E+01   0.241E+02 -.289E+02 0.488E+01
   0.830E+02 0.291E+02 0.288E+01   -.115E+03 -.638E+02 0.186E+01   0.241E+02 0.289E+02 -.488E+01
   -.830E+02 -.291E+02 0.288E+01   0.115E+03 0.638E+02 0.186E+01   -.241E+02 -.289E+02 -.488E+01
   -.195E+02 -.454E+02 -.320E+02   0.208E+02 0.498E+02 0.348E+02   -.196E+01 -.610E+01 -.397E+01
   0.195E+02 0.454E+02 -.320E+02   -.208E+02 -.498E+02 0.348E+02   0.196E+01 0.610E+01 -.397E+01
   0.195E+02 -.454E+02 0.320E+02   -.208E+02 0.498E+02 -.348E+02   0.196E+01 -.610E+01 0.397E+01
   -.195E+02 0.454E+02 0.320E+02   0.208E+02 -.498E+02 -.348E+02   -.196E+01 0.610E+01 0.397E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.947E+00 0.498E+01 0.330E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.947E+00 -.498E+01 0.330E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.947E+00 0.498E+01 -.330E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.947E+00 -.498E+01 -.330E+01
   0.399E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.468E+01 -.310E+00 -.445E+01
   -.399E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.468E+01 0.310E+00 -.445E+01
   -.399E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.468E+01 -.310E+00 0.445E+01
   0.399E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.468E+01 0.310E+00 0.445E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.352E-01 -.474E+01 0.420E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.352E-01 0.474E+01 0.420E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.352E-01 -.474E+01 -.420E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.352E-01 0.474E+01 -.420E+01
 -----------------------------------------------------------------------------------------------
   0.543E-04 0.227E-03 0.205E-03   0.284E-13 -.284E-13 0.355E-13   -.711E-14 0.000E+00 -.533E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -1.026869     -0.931904     -1.480604
      1.53639      2.28621      5.36903         1.026869      0.931904     -1.480604
      3.97279      0.03434      3.49807         1.026869     -0.931904      1.480604
      3.33641      4.60676      7.93162        -1.026869      0.931904      1.480604
      2.16840      2.20452      1.52603         5.892838     -3.861593      0.522243
      0.26800      2.43658      5.95958        -5.892838      3.861593      0.522243
      2.70440      4.52507      2.90752        -5.892838     -3.861593     -0.522243
      4.60480      0.11603      7.34107         5.892838      3.861593     -0.522243
      2.40716      3.03203      2.05362        -0.724450     -1.962140     -1.330050
      0.02924      1.60907      6.48717         0.724450      1.962140     -1.330050
      2.46564      0.71148      2.37993         0.724450     -1.962140      1.330050
      4.84356      3.92962      6.81348        -0.724450      1.962140      1.330050
      0.73287      1.45081      0.35202        -0.099337      0.309644      0.209317
      1.70353      3.19029      4.78557         0.099337     -0.309644      0.209317
      4.13993      3.77136      4.08153         0.099337      0.309644     -0.209317
      3.16927      0.86974      8.51508        -0.099337     -0.309644     -0.209317
      0.14082      2.42126      1.66879        -0.630247      0.345890      0.445587
      2.29558      2.21984      6.10234         0.630247     -0.345890      0.445587
      4.73198      0.10071      2.76476         0.630247      0.345890     -0.445587
      2.57722      4.54039      7.19831        -0.630247     -0.345890     -0.445587
      0.89513      3.16894      0.24385        -0.205584      0.509649     -0.005221
      1.54127      1.47216      4.67739         0.205584     -0.509649     -0.005221
      3.97767      0.84839      4.18970         0.205584      0.509649      0.005221
      3.33153      3.79271      8.62325        -0.205584     -0.509649      0.005221
 -----------------------------------------------------------------------------------
    total drift:                                0.000054      0.000227      0.000205


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -217.95694332 eV

  energy  without entropy=     -217.95694332  energy(sigma->0) =     -217.95694332
 


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


    POTLOK:  cpu time    0.3989: real time    0.4000


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


     LOOP+:  cpu time  164.4890: real time  170.6087
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    57845. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16773. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       1743. kBytes
   wavefun   :       4089. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      165.820
                            User time (sec):      164.878
                          System time (sec):        0.942
                         Elapsed time (sec):      172.064
  
                   Maximum memory used (kb):      106716.
                   Average memory used (kb):           0.
  
                          Minor page faults:        45200
                          Major page faults:            0
                 Voluntary context switches:         5026
 
 PROFILE, used timers:     171
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                          172.071317                                1   1
    2      rspher_all                            0.001324                              1   2
    3      brgrid                                0.000095                              1   2
    4      fft3d_mpi                             0.154211                            484   2
    5        fftbas_plan_mpi                       0.139020                          484   3
    6          dfftw_execute                         0.062851                       1452   4
    7          map_backward                          0.029546                        444   4
    8            map_gather                            0.008166                      222   5
    9            map_scatter                           0.007382                      222   5
   10          map_forward                           0.037014                        524   4
   11            map_gather                            0.008245                      299   5
   12            map_scatter                           0.011010                      299   5
   13      spher                                 0.013493                              1   2
   14      phase                                 0.010627                              5   2
   15      setdij_                               0.023844                             38   2
   16      proj                                  0.028797                              4   2
   17        proj1                                 0.028753                           12   3
   18      orthch                                0.009118                              1   2
   19        overl                                 0.000114                            4   3
   20        redis_proj                            0.001675                           12   3
   21        redis_pw                              0.004288                            8   3
   22        orth1                                 0.001192                            8   3
   23        lincom                                0.001039                            4   3
   24      redis_pw_over_bands                   0.000001                              1   2
   25      set_charge                            0.285133                             37   2
   26        soft_charge_sym                       0.228337                           37   3
   27          w1_copy                               0.006663                        296   4
   28          fftwav_mpi                            0.151063                        296   4
   29            fftwav                                0.150894                      296   5
   30              fft3d                                 0.128482                    296   6
   31          pw_charge                             0.020877                        296   4
   32          fft3d_mpi                             0.017798                         37   4
   33            fftbas_plan_mpi                       0.011454                       37   5
   34              dfftw_execute                         0.004179                    111   6
   35              map_backward                          0.006358                     74   6
   36                map_gather                            0.002418                   74   7
   37                map_scatter                           0.000265                   74   7
   38        depsum_sym                            0.022386                           37   3
   39          w1_copy                               0.010450                        444   4
   40        fft3d_mpi                             0.013679                           37   3
   41          fftbas_plan_mpi                       0.013089                         37   4
   42            dfftw_execute                         0.004797                      111   5
   43            map_backward                          0.007204                       74   5
   44              map_gather                            0.001729                     37   6
   45              map_scatter                           0.001279                     37   6
   46      set_dd_paw                           14.281527                             37   2
   47        set_rsgf_all                          0.000015                           37   3
   48      edwav                                72.976157                             36   2
   49        phase                                 0.368501                          144   3
   50        fock_acc                             69.724089                          216   3
   51          w1_gather_glb                         1.564828                        216   4
   52            w1_copy                               0.019739                      216   5
   53            fftwav_mpi                            0.161472                      216   5
   54              fftwav                                0.161284                    216   6
   55                fft3d                                 0.103237                  216   7
   56          w1_copy                               0.072217                       1728   4
   57          fftwav_mpi                            1.172498                       1728   4
   58            fftwav                                1.170815                     1728   5
   59              fft3d                                 0.869835                   1728   6
   60          fock_charge_mu                       18.151019                       1728   4
   61            racc0mu_hf                            3.374152                     1728   5
   62          fft3d_mpi                            26.679079                      55296   4
   63            fft3d                                26.638462                    55296   5
   64          apply_gfac_exchange                   2.681000                      27648   4
   65          vhamil_trace                          5.828474                      27648   4
   66          rpromu_hf                             2.337940                       1728   4
   67          calc_dllmm_trans                      3.559368                      27648   4
   68          overl_fock                            0.437115                      27648   4
   69          m_sum                                 2.871496                        216   4
   70          overl1                                0.008381                        216   4
   71          vnlac0                                0.720543                        216   4
   72            gemm                                  0.579019                     5184   5
   73            work_mul_crexp                        0.135196                     5184   5
   74          fftext_mpi                            0.113219                        216   4
   75            fft3d_mpi                             0.105131                      216   5
   76              fft3d                                 0.104938                    216   6
   77        overl                                 0.010336                          360   3
   78        redis_proj                            0.058280                         1800   3
   79        redis_pw                              0.109266                         1080   3
   80        fftwav_mpi                            0.273565                          432   3
   81          fftwav                                0.273238                        432   4
   82            fft3d                                 0.206227                      432   5
   83        hamilt_local                          0.190742                          216   3
   84          vhamil                                0.072934                        216   4
   85          kinhamil                              0.117440                        216   4
   86            fftext_mpi                            0.112181                      216   5
   87              fft3d_mpi                             0.098088                    216   6
   88                fft3d                                 0.097897                  216   7
   89        orth1                                 0.022271                          216   3
   90        vnlac0                                0.700562                          216   3
   91          gemm                                  0.571399                       5184   4
   92          work_mul_crexp                        0.123739                       5184   4
   93        proj1                                 0.602897                          216   3
   94        eccp                                  0.094472                          648   3
   95        w1_dscal                              0.011562                          216   3
   96        pdssyex_zheevx                        0.216843                          144   3
   97        lincom                                0.110136                          288   3
   98        orthch                                0.105738                           36   3
   99          overl                                 0.004670                        144   4
  100          redis_proj                            0.013844                        432   4
  101          orth1                                 0.039572                        288   4
  102          lincom                                0.030308                        144   4
  103        redis_pw_over_bands                   0.022108                           36   3
  104          redis_pw_all                          0.022086                         36   4
  105            redis_pw                              0.021982                      144   5
  106      eddiag                               69.853398                             18   2
  107        phase                                 0.168624                           72   3
  108        fock_acc                             69.542524                          216   3
  109          w1_gather_glb                         1.562201                        216   4
  110            w1_copy                               0.019369                      216   5
  111            fftwav_mpi                            0.163499                      216   5
  112              fftwav                                0.163295                    216   6
  113                fft3d                                 0.105281                  216   7
  114          w1_copy                               0.067694                       1728   4
  115          fftwav_mpi                            1.152673                       1728   4
  116            fftwav                                1.151267                     1728   5
  117              fft3d                                 0.870489                   1728   6
  118          fock_charge_mu                       17.896495                       1728   4
  119            racc0mu_hf                            3.429140                     1728   5
  120          fft3d_mpi                            26.789730                      55296   4
  121            fft3d                                26.749439                    55296   5
  122          apply_gfac_exchange                   2.718461                      27648   4
  123          vhamil_trace                          5.677896                      27648   4
  124          rpromu_hf                             2.377032                       1728   4
  125          calc_dllmm_trans                      3.584294                      27648   4
  126          overl_fock                            0.438876                      27648   4
  127          m_sum                                 2.940932                        216   4
  128          overl1                                0.008769                        216   4
  129          vnlac0                                0.720903                        216   4
  130            gemm                                  0.577576                     5184   5
  131            work_mul_crexp                        0.136915                     5184   5
  132          fftext_mpi                            0.112544                        216   4
  133            fft3d_mpi                             0.104378                      216   5
  134              fft3d                                 0.104157                    216   6
  135        fftwav_mpi                            0.106500                          216   3
  136          fftwav                                0.106385                        216   4
  137            fft3d                                 0.092745                      216   5
  138        eccp                                  0.021457                          216   3
  139        w1_dot                                0.003567                          216   3
  140      force_and_stress                      6.148629                              1   2
  141        forloc                                0.004013                            1   3
  142        rspher_all                            0.005766                            3   3
  143        phase                                 0.009989                            4   3
  144        projxyz                               0.124957                            4   3
  145          phase                                 0.000001                          4   4
  146        w1_copy                               0.003441                          108   3
  147        fftwav_mpi                            0.068311                          108   3
  148          fftwav                                0.068218                        108   4
  149            fft3d                                 0.053616                      108   5
  150        fft3d_mpi                             1.503814                         3083   3
  151          fft3d                                 1.497091                       3072   4
  152          fftbas_plan_mpi                       0.003584                         11   4
  153            dfftw_execute                         0.001474                       33   5
  154            map_backward                          0.000990                       12   5
  155              map_gather                            0.000217                      6   6
  156              map_scatter                           0.000199                      6   6
  157            map_forward                           0.000868                       10   5
  158              map_gather                            0.000220                      5   6
  159              map_scatter                           0.000199                      5   6
  160        apply_gfac                            0.130054                         1536   3
  161        rpro1_hf                              1.217354                         6144   3
  162        calc_dllmm_trans                      0.985927                         6144   3
  163        eccp_nl_fock                          0.173048                       110592   3
  164        fornl                                 0.173652                            1   3
  165          phase                                 0.009651                          4   4
  166        fordep                                0.003157                            1   3
  167          setdij_                               0.003057                          6   4
  168        setdij_                               0.000497                            1   3
  169        set_dd_paw                            0.384069                            1   3
  170          set_rsgf_all                          0.000000                          1   4
  171        forhar                                0.001388                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                  57.621895      119252
 fock_charge_mu                         29.244221        3456
 set_dd_paw                             14.665581          38
 vhamil_trace                           11.506370       55296
 total_time                              8.284963           1
 calc_dllmm_trans                        8.129589       61440
 fock_acc                                7.020936         432
 racc0mu_hf                              6.803292        3456
 m_sum                                   5.812428         432
 apply_gfac_exchange                     5.399461       55296
 rpromu_hf                               4.714972        3456
 w1_gather_glb                           2.762949         432
 gemm                                    1.727994       15552
 force_and_stress                        1.359190           1
 rpro1_hf                                1.217354        6144
 overl_fock                              0.875991       55296
 fftwav                                  0.815485        4940
 proj1                                   0.631650         228
 phase                                   0.567393         233
 work_mul_crexp                          0.395851       15552
 edwav                                   0.354789          36
 pdssyex_zheevx                          0.216843         144
 w1_copy                                 0.199574        4736
 eccp_nl_fock                            0.173048      110592
 fornl                                   0.164001           1
 lincom                                  0.141483         436
 redis_pw                                0.135535        1232
 apply_gfac                              0.130054        1536
 projxyz                                 0.124956           4
 eccp                                    0.115928         864
 fft3d_mpi                               0.106776      114881
 redis_proj                              0.073799        2244
 dfftw_execute                           0.073302        1707
 vhamil                                  0.072934         216
 orth1                                   0.063035         512
 soft_charge_sym                         0.031936          37
 fftext_mpi                              0.030347         648
 setdij_                                 0.027398          45
 map_backward                            0.022441         604
 map_gather                              0.020996         643
 pw_charge                               0.020877         296
 set_charge                              0.020731          37
 map_scatter                             0.020335         643
 map_forward                             0.018208         534
 vnlac0                                  0.018164         648
 orthch                                  0.018154          37
 overl1                                  0.017150         432
 overl                                   0.015121         508
 spher                                   0.013493           1
 depsum_sym                              0.011937          37
 fftbas_plan_mpi                         0.011866         569
 w1_dscal                                0.011562         216
 eddiag                                  0.010727          18
 rspher_all                              0.007090           4
 kinhamil                                0.005259         216
 fftwav_mpi                              0.004186        4940
 forloc                                  0.004013           1
 w1_dot                                  0.003567         216
 forhar                                  0.001388           1
 hamilt_local                            0.000368         216
 redis_pw_all                            0.000104          36
 fordep                                  0.000100           1
 brgrid                                  0.000095           1
 proj                                    0.000044           4
 redis_pw_over_bands                     0.000023          37
 set_rsgf_all                            0.000015          38
 ---------------------------------------------------------------
  summed up times    172.071316957474     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                            172.071317           1
 fock_acc                              139.266613         432
 edwav                                  72.976157          36
 eddiag                                 69.853398          18
 fft3d                                  57.621895      119252
 fft3d_mpi                              55.465908      114881
 fock_charge_mu                         36.047513        3456
 set_dd_paw                             14.665596          38
 vhamil_trace                           11.506370       55296
 calc_dllmm_trans                        8.129589       61440
 racc0mu_hf                              6.803292        3456
 force_and_stress                        6.148629           1
 m_sum                                   5.812428         432
 apply_gfac_exchange                     5.399461       55296
 rpromu_hf                               4.714972        3456
 fftwav_mpi                              3.249581        4940
 fftwav                                  3.245395        4940
 w1_gather_glb                           3.127029         432
 vnlac0                                  2.142009         648
 gemm                                    1.727994       15552
 rpro1_hf                                1.217354        6144
 overl_fock                              0.875991       55296
 proj1                                   0.631650         228
 phase                                   0.567393         233
 work_mul_crexp                          0.395851       15552
 fftext_mpi                              0.337944         648
 set_charge                              0.285133          37
 soft_charge_sym                         0.228337          37
 pdssyex_zheevx                          0.216843         144
 w1_copy                                 0.199574        4736
 hamilt_local                            0.190742         216
 fornl                                   0.173652           1
 eccp_nl_fock                            0.173048      110592
 fftbas_plan_mpi                         0.167148         569
 lincom                                  0.141483         436
 redis_pw                                0.135535        1232
 apply_gfac                              0.130054        1536
 projxyz                                 0.124957           4
 kinhamil                                0.117440         216
 eccp                                    0.115928         864
 orthch                                  0.114856          37
 redis_proj                              0.073799        2244
 dfftw_execute                           0.073302        1707
 vhamil                                  0.072934         216
 orth1                                   0.063035         512
 map_backward                            0.044098         604
 map_forward                             0.037882         534
 proj                                    0.028797           4
 setdij_                                 0.027398          45
 depsum_sym                              0.022386          37
 redis_pw_over_bands                     0.022109          37
 redis_pw_all                            0.022086          36
 map_gather                              0.020996         643
 pw_charge                               0.020877         296
 map_scatter                             0.020335         643
 overl1                                  0.017150         432
 overl                                   0.015121         508
 spher                                   0.013493           1
 w1_dscal                                0.011562         216
 rspher_all                              0.007090           4
 forloc                                  0.004013           1
 w1_dot                                  0.003567         216
 fordep                                  0.003157           1
 forhar                                  0.001388           1
 brgrid                                  0.000095           1
 set_rsgf_all                            0.000015          38
 ---------------------------------------------------------------
 
Profiling took   0.140527  0.072436  0.003850  0.003799 seconds
Profiling took   0.107836 seconds
