 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:03:13
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0205 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0015 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.333333  0.333333  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.068407  0.000000  0.000000      2.000000
  0.000000  0.071822  0.000000      2.000000
  0.068407  0.071822  0.000000      4.000000
  0.000000  0.000000  0.056388      1.000000
  0.068407  0.000000  0.056388      2.000000
  0.000000  0.071822  0.056388      2.000000
  0.068407  0.071822  0.056388      4.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     18 k-points in 1st BZ
 the following     18 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.05555556   1 t-inv F
  0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000  0.333333  0.000000    0.05555556   3 t-inv F
  0.333333  0.333333  0.000000    0.05555556   4 t-inv F
  0.000000  0.000000  0.500000    0.05555556   5 t-inv F
  0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000  0.333333  0.500000    0.05555556   7 t-inv F
  0.333333  0.333333  0.500000    0.05555556   8 t-inv F
 -0.333333  0.000000  0.000000    0.05555556   2 t-inv F
  0.000000 -0.333333  0.000000    0.05555556   3 t-inv F
 -0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
  0.333333 -0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.333333  0.000000    0.05555556   4 t-inv F
 -0.333333  0.000000  0.500000    0.05555556   6 t-inv F
  0.000000 -0.333333  0.500000    0.05555556   7 t-inv F
 -0.333333 -0.333333  0.500000    0.05555556   8 t-inv F
  0.333333 -0.333333 -0.500000    0.05555556   8 t-inv F
 -0.333333  0.333333 -0.500000    0.05555556   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =     18   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV =  90720
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2922
   dimension x,y,z NGX =    36 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    72 NGYF=   72 NGZF=  140
   support grid    NGXF=    72 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    36 NGY =   34 NGZ =   65
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  11.92 11.35 21.69*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


  energy-cutoff  :      900.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

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


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   12323
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   12324
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   12251
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   12289
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   12300
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   12284
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   12262
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   12310

 maximum and minimum number of plane-waves per node :     12324    12251

 maximum number of plane-waves:     12324
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   11   IZMAX=   21
   IXMIN=  -12   IYMIN=  -11   IZMIN=  -22

 WARNING: aliasing errors must be expected set NGX to  48 to avoid them
 WARNING: aliasing errors must be expected set NGY to  46 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  88 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   3600.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   3600.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   3600.0
 Maximum index for augmentation-charges in exchange          656
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node   114021. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      56844. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       2716. kBytes
   wavefun   :      14652. kBytes
 
     INWAV:  cpu time    0.2580: real time    0.2582
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 43
  (NGX  = 72   NGY  = 72   NGZ  =140)
  gives a total of  22747 points

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


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


 Maximum index for augmentation-charges          368 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0290: real time    0.0297
    SETDIJ:  cpu time    0.3869: real time    0.3864
    TRIAL :  cpu time   68.2026: real time   68.3014
    CORREC:  cpu time   67.8547: real time   67.8566
    CHARGE:  cpu time    0.0570: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.5352: real time  136.6371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169649E+03  (-0.1376687E+01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4077278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.27510720
  -exchange      EXHF   =       670.39045728
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.93785039    -2618.72987550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.60212871
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -216.96485398 eV

  energy without entropy =     -216.96485398  energy(sigma->0) =     -216.96485398
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   67.9737: real time   67.9760
    CORREC:  cpu time   67.7997: real time   67.7924
    CHARGE:  cpu time    0.0560: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  136.2433: real time  136.2421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378060E+01  (-0.4964978E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4221680 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1217.33566305
  -exchange      EXHF   =       671.36678115
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2433.60125034    -2436.08927182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.19996065
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -218.34291427 eV

  energy without entropy =     -218.34291427  energy(sigma->0) =     -218.34291427
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   67.9047: real time   67.8963
    CORREC:  cpu time   67.8057: real time   67.7970
    CHARGE:  cpu time    0.0570: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1823: real time  136.1668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4921907E+00  (-0.3798258E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4621526 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.98164386
  -exchange      EXHF   =       672.63424089
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.78494151    -2596.31788269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.26871060
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -218.83510499 eV

  energy without entropy =     -218.83510499  energy(sigma->0) =     -218.83510499
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   67.8597: real time   67.8580
    CORREC:  cpu time   67.7587: real time   67.7539
    CHARGE:  cpu time    0.0560: real time    0.0563
    --------------------------------------------
      LOOP:  cpu time  136.0903: real time  136.0872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3907325E+00  (-0.6980235E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4658601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.00564240
  -exchange      EXHF   =       675.70487703
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.47309881    -2580.11085721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.60126351
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.22583752 eV

  energy without entropy =     -219.22583752  energy(sigma->0) =     -219.22583752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   67.8357: real time   67.8292
    CORREC:  cpu time   67.8457: real time   67.8398
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1533: real time  136.1425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6959961E-01  (-0.6042354E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4689293 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.80105419
  -exchange      EXHF   =       676.07179475
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2552.31953888    -2554.96434635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.23531998
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.29543713 eV

  energy without entropy =     -219.29543713  energy(sigma->0) =     -219.29543713
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0270
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   67.9087: real time   67.9023
    CORREC:  cpu time   67.7627: real time   67.7539
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1443: real time  136.1300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6056752E-01  (-0.1962297E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4713683 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.61117369
  -exchange      EXHF   =       676.24005610
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2557.69136966    -2560.33690770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.65329879
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35600466 eV

  energy without entropy =     -219.35600466  energy(sigma->0) =     -219.35600466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   67.8987: real time   67.8889
    CORREC:  cpu time   67.8077: real time   67.8024
    CHARGE:  cpu time    0.0560: real time    0.0563
    --------------------------------------------
      LOOP:  cpu time  136.1793: real time  136.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1961065E-01  (-0.1771869E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4719129 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1232.63803017
  -exchange      EXHF   =       676.73402600
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.41825239    -2580.07274957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.13106370
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37561530 eV

  energy without entropy =     -219.37561530  energy(sigma->0) =     -219.37561530
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time   67.8867: real time   67.8774
    CORREC:  cpu time   67.7737: real time   67.7703
    CHARGE:  cpu time    0.0560: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  136.1343: real time  136.1211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1771678E-01  (-0.4979374E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4735958 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.10070228
  -exchange      EXHF   =       677.36227030
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2572.45984156    -2575.12205237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.30663905
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39333209 eV

  energy without entropy =     -219.39333209  energy(sigma->0) =     -219.39333209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0270
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time   67.8807: real time   67.8767
    CORREC:  cpu time   67.7887: real time   67.7818
    CHARGE:  cpu time    0.0570: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1403: real time  136.1322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4977482E-02  (-0.2920995E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4752855 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.98206402
  -exchange      EXHF   =       677.39554773
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2572.33406318    -2575.00088265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.45892357
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39830957 eV

  energy without entropy =     -219.39830957  energy(sigma->0) =     -219.39830957
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   67.9117: real time   67.9096
    CORREC:  cpu time   67.8007: real time   67.7946
    CHARGE:  cpu time    0.0550: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1843: real time  136.1778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923335E-02  (-0.1163111E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4762397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.67524239
  -exchange      EXHF   =       677.36741654
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2574.55998416    -2577.23049399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73684698
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40123290 eV

  energy without entropy =     -219.40123290  energy(sigma->0) =     -219.40123290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   67.8807: real time   67.8700
    CORREC:  cpu time   67.8167: real time   67.8118
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1683: real time  136.1556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163100E-02  (-0.7582352E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4770382 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.62800488
  -exchange      EXHF   =       677.37092941
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2574.61922653    -2577.29167419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78682263
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40239600 eV

  energy without entropy =     -219.40239600  energy(sigma->0) =     -219.40239600
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time   67.9067: real time   67.8974
    CORREC:  cpu time   67.7707: real time   67.7728
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1503: real time  136.1439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7583164E-03  (-0.2493875E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4773796 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.70794920
  -exchange      EXHF   =       677.39385712
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2574.67432256    -2577.34855518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72877937
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40315432 eV

  energy without entropy =     -219.40315432  energy(sigma->0) =     -219.40315432
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0260: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   67.9567: real time   67.9493
    CORREC:  cpu time   67.7727: real time   67.7663
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.2003: real time  136.1891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2495444E-03  (-0.1794628E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4775822 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78548375
  -exchange      EXHF   =       677.41033839
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2575.59184950    -2578.26707824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66697953
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40340387 eV

  energy without entropy =     -219.40340387  energy(sigma->0) =     -219.40340387
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   67.9057: real time   67.8965
    CORREC:  cpu time   67.8517: real time   67.8409
    CHARGE:  cpu time    0.0560: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  136.2293: real time  136.2119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794703E-03  (-0.8698851E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4777211 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.83307305
  -exchange      EXHF   =       677.42086760
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2576.36142250    -2579.03746924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.62928091
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40358334 eV

  energy without entropy =     -219.40358334  energy(sigma->0) =     -219.40358334
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   67.8907: real time   67.8847
    CORREC:  cpu time   67.7997: real time   67.7942
    CHARGE:  cpu time    0.0550: real time    0.0563
    --------------------------------------------
      LOOP:  cpu time  136.1623: real time  136.1523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8683931E-04  (-0.5439925E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4779172 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82655383
  -exchange      EXHF   =       677.42061955
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2576.73417096    -2579.41074716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.63510945
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40367017 eV

  energy without entropy =     -219.40367017  energy(sigma->0) =     -219.40367017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   67.8957: real time   67.8883
    CORREC:  cpu time   67.7717: real time   67.7662
    CHARGE:  cpu time    0.0490: real time    0.0494
    --------------------------------------------
      LOOP:  cpu time  136.1323: real time  138.1088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5438769E-04  (-0.3689383E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4781579 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78908299
  -exchange      EXHF   =       677.41453204
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.02463795    -2579.70178091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66598042
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40372456 eV

  energy without entropy =     -219.40372456  energy(sigma->0) =     -219.40372456
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   67.9997: real time   67.9932
    CORREC:  cpu time   67.7937: real time   67.7961
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.2653: real time  136.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3681192E-04  (-0.1930407E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4784068 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75514175
  -exchange      EXHF   =       677.40913645
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.34240101    -2580.02013938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69396747
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40376137 eV

  energy without entropy =     -219.40376137  energy(sigma->0) =     -219.40376137
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   67.9157: real time   67.9056
    CORREC:  cpu time   67.8247: real time   67.8184
    CHARGE:  cpu time    0.0550: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  136.2103: real time  136.4416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1930666E-04  (-0.1435479E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4786363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74279929
  -exchange      EXHF   =       677.40756024
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2577.79492676    -2580.47322191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70419624
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40378068 eV

  energy without entropy =     -219.40378068  energy(sigma->0) =     -219.40378068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   67.9507: real time   67.9444
    CORREC:  cpu time   67.7727: real time   67.7668
    CHARGE:  cpu time    0.0560: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  136.1963: real time  136.1849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1434380E-04  (-0.6554363E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4787452 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73683722
  -exchange      EXHF   =       677.40717398
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.17809566    -2580.85689697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70928023
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40379502 eV

  energy without entropy =     -219.40379502  energy(sigma->0) =     -219.40379502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   67.9327: real time   67.9261
    CORREC:  cpu time   67.8197: real time   67.8178
    CHARGE:  cpu time    0.0570: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  136.2263: real time  136.2174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6550862E-05  (-0.4711803E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4788419 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73212148
  -exchange      EXHF   =       677.40655510
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.33878124    -2581.01782973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71313646
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40380158 eV

  energy without entropy =     -219.40380158  energy(sigma->0) =     -219.40380158
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3862
    TRIAL :  cpu time   67.8517: real time   67.8417
    CORREC:  cpu time   67.7557: real time   67.7444
    CHARGE:  cpu time    0.0550: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.0773: real time  136.0597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4710427E-05  (-0.2830689E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4789328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72520497
  -exchange      EXHF   =       677.40510983
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.54369869    -2581.22297731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71838228
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40380629 eV

  energy without entropy =     -219.40380629  energy(sigma->0) =     -219.40380629
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3864
    TRIAL :  cpu time   67.9327: real time   67.9224
    CORREC:  cpu time   67.8197: real time   67.8153
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.2253: real time  136.2115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2834375E-05  (-0.1785694E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4790113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72040600
  -exchange      EXHF   =       677.40376544
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2578.80280462    -2581.48230590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72161704
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40380912 eV

  energy without entropy =     -219.40380912  energy(sigma->0) =     -219.40380912
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0260: real time    0.0270
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   67.9197: real time   67.9138
    CORREC:  cpu time   67.8347: real time   67.8296
    CHARGE:  cpu time    0.0570: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  136.2243: real time  136.2171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1783692E-05  (-0.1205348E-05)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4790687 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71887413
  -exchange      EXHF   =       677.40301982
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.03405339    -2581.71375219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72220756
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40381090 eV

  energy without entropy =     -219.40381090  energy(sigma->0) =     -219.40381090
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0260: real time    0.0269
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time   67.8467: real time   67.8428
    CORREC:  cpu time   67.7927: real time   67.7863
    CHARGE:  cpu time    0.0560: real time    0.0564
    --------------------------------------------
      LOOP:  cpu time  136.1103: real time  138.1783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201108E-05  (-0.7705477E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4791143 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71975597
  -exchange      EXHF   =       677.40287293
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.17577107    -2581.85561883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72103107
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40381211 eV

  energy without entropy =     -219.40381211  energy(sigma->0) =     -219.40381211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0270: real time    0.0269
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time   67.8517: real time   67.8417
    CORREC:  cpu time   67.7577: real time   67.7561
    CHARGE:  cpu time    0.0500: real time    0.0502
    --------------------------------------------
      LOOP:  cpu time  136.0753: real time  136.1045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7600256E-06  (-0.5054432E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.4791491 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72167027
  -exchange      EXHF   =       677.40301374
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2579.30584776    -2581.98580941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71914445
  atomic energy  EATOM  =      2354.61661070
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40381287 eV

  energy without entropy =     -219.40381287  energy(sigma->0) =     -219.40381287
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5727


 average (electrostatic) potential at core
  the test charge radii are     0.5412  0.5586  0.5531
  (the norm of the test charge is              1.0000)
       1 -86.8941       2 -86.8941       3 -86.8941       4 -86.8941       5 -79.4208
       6 -79.4208       7 -79.4208       8 -79.4208       9 -20.6530      10 -20.6530
      11 -20.6530      12 -20.6530      13 -17.8631      14 -17.8631      15 -17.8631
      16 -17.8631      17 -18.0598      18 -18.0598      19 -18.0598      20 -18.0598
      21 -18.0004      22 -18.0004      23 -18.0004      24 -18.0004
 
 
 
 E-fermi :  -7.6724     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2616      2.00000
      2     -33.2059      2.00000
      3     -32.4853      2.00000
      4     -32.4406      2.00000
      5     -21.3996      2.00000
      6     -21.2096      2.00000
      7     -21.0159      2.00000
      8     -20.7511      2.00000
      9     -15.7408      2.00000
     10     -15.4432      2.00000
     11     -14.5112      2.00000
     12     -14.5072      2.00000
     13     -13.4512      2.00000
     14     -13.3714      2.00000
     15     -12.7642      2.00000
     16     -12.6932      2.00000
     17     -12.6288      2.00000
     18     -12.3254      2.00000
     19     -11.9286      2.00000
     20     -11.7008      2.00000
     21     -10.0369      2.00000
     22      -9.9223      2.00000
     23      -9.2622      2.00000
     24      -8.9860      2.00000
     25      -8.7477      2.00000
     26      -8.1679      2.00000
     27      -8.0674      2.00000
     28      -7.9672      2.00000
     29       8.0466      0.00000
     30       8.3245      0.00000
     31       8.9527      0.00000
     32       9.4570      0.00000
     33      10.5464      0.00000
     34      11.8920      0.00000
     35      12.3035      0.00000
     36      12.3431      0.00000
     37      12.3833      0.00000
     38      13.0585      0.00000
     39      13.5879      0.00000
     40      13.7851      0.00000
     41      13.8630      0.00000
     42      14.5403      0.00000
     43      14.5539      0.00000
     44      14.8219      0.00000
     45      15.4910      0.00000
     46      15.5077      0.00000
     47      15.5887      0.00000
     48      15.7215      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2349      2.00000
      2     -33.2068      2.00000
      3     -32.4740      2.00000
      4     -32.4520      2.00000
      5     -21.3630      2.00000
      6     -21.2680      2.00000
      7     -21.1644      2.00000
      8     -21.0487      2.00000
      9     -15.6311      2.00000
     10     -15.4860      2.00000
     11     -14.3569      2.00000
     12     -14.1817      2.00000
     13     -13.5311      2.00000
     14     -13.3682      2.00000
     15     -13.1649      2.00000
     16     -12.7480      2.00000
     17     -12.3574      2.00000
     18     -12.0731      2.00000
     19     -11.9786      2.00000
     20     -11.9153      2.00000
     21     -10.0196      2.00000
     22      -9.9336      2.00000
     23      -8.8149      2.00000
     24      -8.6671      2.00000
     25      -8.6378      2.00000
     26      -8.1932      2.00000
     27      -8.0798      2.00000
     28      -7.9402      2.00000
     29       7.7252      0.00000
     30       8.3984      0.00000
     31       8.8253      0.00000
     32       9.7292      0.00000
     33      10.0308      0.00000
     34      10.6124      0.00000
     35      11.0586      0.00000
     36      12.1699      0.00000
     37      12.2679      0.00000
     38      12.3960      0.00000
     39      13.3874      0.00000
     40      13.7551      0.00000
     41      14.4930      0.00000
     42      14.7065      0.00000
     43      14.7968      0.00000
     44      14.9753      0.00000
     45      15.2127      0.00000
     46      15.5606      0.00000
     47      16.2569      0.00000
     48      16.4825      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0631      2.00000
      2     -33.0277      2.00000
      3     -32.6672      2.00000
      4     -32.6527      2.00000
      5     -21.2123      2.00000
      6     -21.1597      2.00000
      7     -21.0743      2.00000
      8     -20.8863      2.00000
      9     -15.4971      2.00000
     10     -15.2145      2.00000
     11     -14.8958      2.00000
     12     -14.7982      2.00000
     13     -13.3271      2.00000
     14     -13.3105      2.00000
     15     -12.7770      2.00000
     16     -12.7498      2.00000
     17     -12.5331      2.00000
     18     -12.3855      2.00000
     19     -11.8163      2.00000
     20     -11.6994      2.00000
     21     -10.1946      2.00000
     22      -9.7219      2.00000
     23      -9.6693      2.00000
     24      -9.0721      2.00000
     25      -8.5155      2.00000
     26      -8.5035      2.00000
     27      -8.1833      2.00000
     28      -7.8769      2.00000
     29       8.8632      0.00000
     30       9.5553      0.00000
     31       9.5722      0.00000
     32      10.4841      0.00000
     33      11.0296      0.00000
     34      11.2937      0.00000
     35      11.5852      0.00000
     36      12.2536      0.00000
     37      12.6004      0.00000
     38      12.7388      0.00000
     39      13.1496      0.00000
     40      13.6439      0.00000
     41      13.7778      0.00000
     42      14.0549      0.00000
     43      14.3362      0.00000
     44      14.5807      0.00000
     45      14.9661      0.00000
     46      16.0237      0.00000
     47      16.1007      0.00000
     48      16.5084      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0441      2.00000
      2     -33.0263      2.00000
      3     -32.6598      2.00000
      4     -32.6526      2.00000
      5     -21.2540      2.00000
      6     -21.2456      2.00000
      7     -21.2064      2.00000
      8     -21.0893      2.00000
      9     -15.3369      2.00000
     10     -15.2247      2.00000
     11     -14.6276      2.00000
     12     -14.6120      2.00000
     13     -13.4513      2.00000
     14     -13.3893      2.00000
     15     -13.2177      2.00000
     16     -12.8839      2.00000
     17     -12.2655      2.00000
     18     -12.1419      2.00000
     19     -11.9016      2.00000
     20     -11.8687      2.00000
     21      -9.9171      2.00000
     22      -9.7504      2.00000
     23      -9.2315      2.00000
     24      -9.0512      2.00000
     25      -8.4089      2.00000
     26      -8.2960      2.00000
     27      -8.1383      2.00000
     28      -7.9020      2.00000
     29       8.7878      0.00000
     30       9.4245      0.00000
     31       9.5927      0.00000
     32      10.2132      0.00000
     33      10.5563      0.00000
     34      10.7737      0.00000
     35      10.8103      0.00000
     36      11.3969      0.00000
     37      12.3209      0.00000
     38      12.5009      0.00000
     39      12.9994      0.00000
     40      13.5007      0.00000
     41      13.9683      0.00000
     42      14.4902      0.00000
     43      14.7770      0.00000
     44      15.0175      0.00000
     45      15.5960      0.00000
     46      16.2255      0.00000
     47      16.4317      0.00000
     48      16.7210      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2345      2.00000
      2     -33.2345      2.00000
      3     -32.4621      2.00000
      4     -32.4621      2.00000
      5     -21.3360      2.00000
      6     -21.3360      2.00000
      7     -20.8515      2.00000
      8     -20.8515      2.00000
      9     -15.6068      2.00000
     10     -15.6068      2.00000
     11     -14.4947      2.00000
     12     -14.4947      2.00000
     13     -13.3982      2.00000
     14     -13.3982      2.00000
     15     -12.7856      2.00000
     16     -12.7856      2.00000
     17     -12.4297      2.00000
     18     -12.4297      2.00000
     19     -11.8345      2.00000
     20     -11.8345      2.00000
     21      -9.9682      2.00000
     22      -9.9682      2.00000
     23      -9.1538      2.00000
     24      -9.1538      2.00000
     25      -8.4223      2.00000
     26      -8.4223      2.00000
     27      -8.0209      2.00000
     28      -8.0209      2.00000
     29       8.2280      0.00000
     30       8.2280      0.00000
     31       9.2316      0.00000
     32       9.2316      0.00000
     33      11.0679      0.00000
     34      11.0680      0.00000
     35      12.3757      0.00000
     36      12.3757      0.00000
     37      12.7770      0.00000
     38      12.7770      0.00000
     39      13.3770      0.00000
     40      13.3770      0.00000
     41      13.9445      0.00000
     42      13.9446      0.00000
     43      14.1055      0.00000
     44      14.1055      0.00000
     45      16.0796      0.00000
     46      16.1445      0.00000
     47      16.3474      0.00000
     48      16.3569      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2210      2.00000
      2     -33.2210      2.00000
      3     -32.4629      2.00000
      4     -32.4629      2.00000
      5     -21.3291      2.00000
      6     -21.3291      2.00000
      7     -21.0927      2.00000
      8     -21.0927      2.00000
      9     -15.5636      2.00000
     10     -15.5636      2.00000
     11     -14.2619      2.00000
     12     -14.2619      2.00000
     13     -13.4872      2.00000
     14     -13.4872      2.00000
     15     -12.9293      2.00000
     16     -12.9293      2.00000
     17     -12.2359      2.00000
     18     -12.2359      2.00000
     19     -11.9265      2.00000
     20     -11.9265      2.00000
     21      -9.9698      2.00000
     22      -9.9698      2.00000
     23      -8.7629      2.00000
     24      -8.7629      2.00000
     25      -8.4007      2.00000
     26      -8.4007      2.00000
     27      -8.0046      2.00000
     28      -8.0046      2.00000
     29       8.2555      0.00000
     30       8.2555      0.00000
     31       8.9718      0.00000
     32       8.9718      0.00000
     33      10.2275      0.00000
     34      10.2275      0.00000
     35      11.7963      0.00000
     36      11.7963      0.00000
     37      12.3335      0.00000
     38      12.3335      0.00000
     39      13.6099      0.00000
     40      13.6099      0.00000
     41      14.5045      0.00000
     42      14.5045      0.00000
     43      14.6290      0.00000
     44      14.6289      0.00000
     45      15.1729      0.00000
     46      15.1731      0.00000
     47      16.5600      0.00000
     48      16.5619      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0459      2.00000
      2     -33.0459      2.00000
      3     -32.6595      2.00000
      4     -32.6595      2.00000
      5     -21.2040      2.00000
      6     -21.2040      2.00000
      7     -20.9624      2.00000
      8     -20.9624      2.00000
      9     -15.3709      2.00000
     10     -15.3709      2.00000
     11     -14.8335      2.00000
     12     -14.8335      2.00000
     13     -13.3354      2.00000
     14     -13.3354      2.00000
     15     -12.7329      2.00000
     16     -12.7329      2.00000
     17     -12.4510      2.00000
     18     -12.4510      2.00000
     19     -11.7823      2.00000
     20     -11.7823      2.00000
     21     -10.0355      2.00000
     22     -10.0355      2.00000
     23      -9.3146      2.00000
     24      -9.3146      2.00000
     25      -8.5290      2.00000
     26      -8.5290      2.00000
     27      -7.9847      2.00000
     28      -7.9847      2.00000
     29       9.2125      0.00000
     30       9.2125      0.00000
     31      10.1260      0.00000
     32      10.1260      0.00000
     33      11.0219      0.00000
     34      11.0219      0.00000
     35      11.8828      0.00000
     36      11.8828      0.00000
     37      12.4965      0.00000
     38      12.4965      0.00000
     39      13.1758      0.00000
     40      13.1758      0.00000
     41      14.1108      0.00000
     42      14.1108      0.00000
     43      14.6344      0.00000
     44      14.6344      0.00000
     45      15.3824      0.00000
     46      15.3829      0.00000
     47      16.2583      0.00000
     48      16.3096      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0353      2.00000
      2     -33.0353      2.00000
      3     -32.6561      2.00000
      4     -32.6561      2.00000
      5     -21.2575      2.00000
      6     -21.2575      2.00000
      7     -21.1405      2.00000
      8     -21.1405      2.00000
      9     -15.2643      2.00000
     10     -15.2643      2.00000
     11     -14.6448      2.00000
     12     -14.6448      2.00000
     13     -13.3885      2.00000
     14     -13.3885      2.00000
     15     -13.0925      2.00000
     16     -13.0925      2.00000
     17     -12.1769      2.00000
     18     -12.1769      2.00000
     19     -11.9005      2.00000
     20     -11.9005      2.00000
     21      -9.8339      2.00000
     22      -9.8339      2.00000
     23      -9.1454      2.00000
     24      -9.1454      2.00000
     25      -8.3323      2.00000
     26      -8.3323      2.00000
     27      -8.0289      2.00000
     28      -8.0289      2.00000
     29       9.1919      0.00000
     30       9.1919      0.00000
     31      10.0098      0.00000
     32      10.0098      0.00000
     33      10.3757      0.00000
     34      10.3757      0.00000
     35      11.1148      0.00000
     36      11.1148      0.00000
     37      12.3140      0.00000
     38      12.3140      0.00000
     39      12.9834      0.00000
     40      12.9834      0.00000
     41      14.7380      0.00000
     42      14.7380      0.00000
     43      15.2105      0.00000
     44      15.2105      0.00000
     45      15.5827      0.00000
     46      15.5827      0.00000
     47      16.3716      0.00000
     48      16.3717      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.927   0.012  -0.064  -0.001   0.006   0.013  -0.000   0.003
  0.012  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.064   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.704   0.000   0.000  -1.311  -0.001
  0.006   0.001   0.001   0.000  -3.705  -0.002  -0.001  -1.306
  0.013   0.002   0.001   0.000  -0.002  -3.708  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.030   0.000
  0.003  -0.001  -0.000  -0.001  -1.306   0.009   0.000  28.027
  0.006  -0.002  -0.000  -0.001   0.009  -1.293   0.001  -0.007
 -0.000  -0.000  -0.000   1.021   0.000   0.001 -19.397  -0.000
 -0.000   0.001   0.000   0.000   1.018  -0.005  -0.000 -19.394
 -0.000   0.002   0.000   0.001  -0.005   1.010  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.013  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.000   0.001   0.020
  0.005   0.001   0.001  -0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.375   0.039   0.337   0.019  -0.050  -0.121   0.000  -0.001  -0.003  -0.000  -0.000  -0.000   0.001  -0.002   0.003  -0.006
  0.039   0.002   0.010   0.000  -0.002  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.337   0.010   0.091  -0.006   0.019   0.038  -0.001   0.002   0.004  -0.000   0.001   0.002  -0.000  -0.001  -0.001   0.002
  0.019   0.000  -0.006   1.135   0.007   0.020   0.053  -0.001   0.000   0.018  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.050  -0.002   0.019   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.018   0.000  -0.008   0.006   0.000  -0.016
 -0.121  -0.003   0.038   0.020  -0.141   0.863   0.000  -0.002   0.052  -0.000   0.000   0.019  -0.003  -0.009  -0.013   0.046
  0.000  -0.000  -0.001   0.053  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001   0.000   0.002  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.000   0.004   0.000  -0.002   0.052  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.018  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.001  -0.000   0.018   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.002  -0.000   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.008  -0.008  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.001  -0.049   0.006  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003  -0.000  -0.001   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006  -0.000   0.002  -0.009  -0.016   0.046  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002   0.000   0.003   0.002   0.047   0.015   0.000   0.002   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001   0.000
 -0.000   0.000   0.000   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.034  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001   0.000   0.001  -0.005   0.001   0.009  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.002   0.006   0.011  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.003  -0.001  -0.033  -0.011  -0.000  -0.002  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time    0.0070: real time    0.0067
    FORHF :  cpu time   95.2295: real time   95.2246
    FORNL :  cpu time    0.6259: real time    0.6270
    FORCOR:  cpu time    0.4119: real time    0.4118
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.933E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.731E+01 -.133E+01 0.300E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.731E+01 0.133E+01 0.300E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.731E+01 -.133E+01 -.300E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.731E+01 0.133E+01 -.300E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.234E+02 0.283E+02 0.483E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.234E+02 -.283E+02 0.483E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.234E+02 0.283E+02 -.483E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.234E+02 -.283E+02 -.483E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.496E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.397E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.397E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.397E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.397E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   -.164E-03 -.309E-04 -.422E-03   0.284E-13 -.284E-13 0.355E-13   0.000E+00 0.000E+00 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.595479     -1.021027     -1.330151
      1.53639      2.28621      5.36903         0.595479      1.021027     -1.330151
      3.97279      0.03434      3.49807         0.595479     -1.021027      1.330151
      3.33641      4.60676      7.93162        -0.595479      1.021027      1.330151
      2.16840      2.20452      1.52603         6.142093     -4.211123      0.428862
      0.26800      2.43658      5.95958        -6.142093      4.211123      0.428862
      2.70440      4.52507      2.90752        -6.142093     -4.211123     -0.428862
      4.60480      0.11603      7.34107         6.142093      4.211123     -0.428862
      2.40716      3.03203      2.05362        -0.716317     -1.968546     -1.329850
      0.02924      1.60907      6.48717         0.716317      1.968546     -1.329850
      2.46564      0.71148      2.37993         0.716317     -1.968546      1.329850
      4.84356      3.92962      6.81348        -0.716317      1.968546      1.329850
      0.73287      1.45081      0.35202        -0.097182      0.310378      0.209149
      1.70353      3.19029      4.78557         0.097182     -0.310378      0.209149
      4.13993      3.77136      4.08153         0.097182      0.310378     -0.209149
      3.16927      0.86974      8.51508        -0.097182     -0.310378     -0.209149
      0.14082      2.42126      1.66879        -0.625274      0.344408      0.455080
      2.29558      2.21984      6.10234         0.625274     -0.344408      0.455080
      4.73198      0.10071      2.76476         0.625274      0.344408     -0.455080
      2.57722      4.54039      7.19831        -0.625274     -0.344408     -0.455080
      0.89513      3.16894      0.24385        -0.194905      0.510795     -0.000866
      1.54127      1.47216      4.67739         0.194905     -0.510795     -0.000866
      3.97767      0.84839      4.18970         0.194905      0.510795      0.000866
      3.33153      3.79271      8.62325        -0.194905     -0.510795      0.000866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000164     -0.000031     -0.000422


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.40381287 eV

  energy  without entropy=     -219.40381287  energy(sigma->0) =     -219.40381287
 


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


    POTLOK:  cpu time    0.4149: real time    0.4150


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


     LOOP+:  cpu time 3502.2976: real time 3506.5135
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   114849. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      56844. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3544. kBytes
   wavefun   :      14652. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3504.721
                            User time (sec):     3501.624
                          System time (sec):        3.098
                         Elapsed time (sec):     3509.056
  
                   Maximum memory used (kb):      207112.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96117
                          Major page faults:            0
                 Voluntary context switches:        11122
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         3509.059694                                1   1
    2      rspher_all                            0.002705                              1   2
    3      brgrid                                0.000111                              1   2
    4      fft3d_mpi                             0.441891                            666   2
    5        fftbas_plan_mpi                       0.398388                          666   3
    6          dfftw_execute                         0.193781                       1998   4
    7          map_backward                          0.085208                        612   4
    8            map_gather                            0.025409                      306   5
    9            map_scatter                           0.025850                      306   5
   10          map_forward                           0.102532                        720   4
   11            map_gather                            0.028062                      411   5
   12            map_scatter                           0.033428                      411   5
   13      spher                                 0.050049                              1   2
   14      phase                                 0.037094                              9   2
   15      setdij_                               0.046359                             52   2
   16      proj                                  0.134151                              8   2
   17        proj1                                 0.134077                           24   3
   18      orthch                                0.024743                              1   2
   19        overl                                 0.000217                            8   3
   20        redis_proj                            0.003193                           24   3
   21        redis_pw                              0.013274                           16   3
   22        orth1                                 0.003598                           16   3
   23        lincom                                0.003239                            8   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            2.887016                             51   2
   26        soft_charge_sym                       2.685904                           51   3
   27          w1_copy                               0.035845                        816   4
   28          fftwav_mpi                            0.906525                        816   4
   29            fftwav                                0.905993                      816   5
   30              fft3d                                 0.795866                    816   6
   31          pw_charge                             0.315224                       1836   4
   32          fft3d_mpi                             1.065303                       1071   4
   33            fft3d                                 1.020369                     1020   5
   34            fftbas_plan_mpi                       0.026285                       51   5
   35              dfftw_execute                         0.010559                    153   6
   36              map_backward                          0.014261                    102   6
   37                map_gather                            0.006358                  102   7
   38                map_scatter                           0.000981                  102   7
   39        depsum_sym                            0.117374                           51   3
   40          w1_copy                               0.064274                       1224   4
   41        fft3d_mpi                             0.034763                           51   3
   42          fftbas_plan_mpi                       0.033148                         51   4
   43            dfftw_execute                         0.015220                      153   5
   44            map_backward                          0.016245                      102   5
   45              map_gather                            0.004561                     51   6
   46              map_scatter                           0.004381                     51   6
   47      set_dd_paw                           19.646130                             51   2
   48        set_rsgf_all                          0.000017                           51   3
   49      edwav                              1698.948093                             50   2
   50        phase                                 1.740678                          400   3
   51        fock_acc                           1680.396139                          600   3
   52          w1_gather_glb                         8.337826                        600   4
   53            w1_copy                               0.086219                      600   5
   54            fftwav_mpi                            0.924829                      600   5
   55              fftwav                                0.924165                    600   6
   56                fft3d                                 0.619480                  600   7
   57          w1_copy                               0.736382                       9600   4
   58          fftwav_mpi                           17.083305                       9600   4
   59            fftwav                               17.069651                     9600   5
   60              fft3d                                13.572553                   9600   6
   61          fock_charge_mu                      400.533492                      21600   4
   62            racc0mu_hf                           92.592974                    21600   5
   63          fft3d_mpi                           823.781608                     703200   4
   64            fft3d                               822.800286                   703200   5
   65          apply_gfac_exchange                  74.589852                     345600   4
   66          vhamil_trace                        149.484860                     345600   4
   67          rpromu_hf                            60.297263                      21600   4
   68          calc_dllmm_trans                     43.848971                     345600   4
   69          overl_fock                            5.396283                     345600   4
   70          m_sum                                20.983707                        600   4
   71          overl1                                0.024798                        600   4
   72          vnlac0                                4.478187                        600   4
   73            gemm                                  3.707858                    14400   5
   74            work_mul_crexp                        0.744826                    14400   5
   75          fftext_mpi                            0.694139                        600   4
   76            fft3d_mpi                             0.622582                      600   5
   77              fft3d                                 0.621871                    600   6
   78        overl                                 0.035903                         1000   3
   79        redis_proj                            0.162525                         5000   3
   80        redis_pw                              0.550445                         3000   3
   81        fftwav_mpi                            1.777546                         1200   3
   82          fftwav                                1.776038                       1200   4
   83            fft3d                                 1.291810                     1200   5
   84        hamilt_local                          1.345584                          600   3
   85          vhamil                                0.585126                        600   4
   86          kinhamil                              0.757923                        600   4
   87            fftext_mpi                            0.708846                      600   5
   88              fft3d_mpi                             0.628551                    600   6
   89                fft3d                                 0.627714                  600   7
   90        orth1                                 0.108604                          600   3
   91        vnlac0                                4.280786                          600   3
   92          gemm                                  3.514048                      14400   4
   93          work_mul_crexp                        0.746362                      14400   4
   94        proj1                                 3.876572                          600   3
   95        eccp                                  1.006068                         1800   3
   96        w1_dscal                              0.100106                          600   3
   97        pdssyex_zheevx                        0.594130                          400   3
   98        lincom                                0.569105                          800   3
   99        orthch                                0.456235                           50   3
  100          overl                                 0.011278                        400   4
  101          redis_proj                            0.041360                       1200   4
  102          orth1                                 0.198687                        800   4
  103          lincom                                0.152019                        400   4
  104        redis_pw_over_bands                   0.152037                           50   3
  105          redis_pw_all                          0.152003                         50   4
  106            redis_pw                              0.151590                      400   5
  107      eddiag                             1681.931016                             25   2
  108        phase                                 0.896957                          200   3
  109        fock_acc                           1680.133904                          600   3
  110          w1_gather_glb                         8.313693                        600   4
  111            w1_copy                               0.085665                      600   5
  112            fftwav_mpi                            0.906986                      600   5
  113              fftwav                                0.906287                    600   6
  114                fft3d                                 0.605320                  600   7
  115          w1_copy                               0.728427                       9600   4
  116          fftwav_mpi                           18.013330                       9600   4
  117            fftwav                               17.998577                     9600   5
  118              fft3d                                14.550643                   9600   6
  119          fock_charge_mu                      398.125244                      21600   4
  120            racc0mu_hf                           91.172759                    21600   5
  121          fft3d_mpi                           825.905348                     703200   4
  122            fft3d                               824.950805                   703200   5
  123          apply_gfac_exchange                  74.427818                     345600   4
  124          vhamil_trace                        148.136715                     345600   4
  125          rpromu_hf                            60.064149                      21600   4
  126          calc_dllmm_trans                     43.889599                     345600   4
  127          overl_fock                            5.388674                     345600   4
  128          m_sum                                21.964034                        600   4
  129          overl1                                0.023020                        600   4
  130          vnlac0                                4.474083                        600   4
  131            gemm                                  3.700101                    14400   5
  132            work_mul_crexp                        0.747382                    14400   5
  133          fftext_mpi                            0.694102                        600   4
  134            fft3d_mpi                             0.622406                      600   5
  135              fft3d                                 0.621659                    600   6
  136        fftwav_mpi                            0.666429                          600   3
  137          fftwav                                0.666080                        600   4
  138            fft3d                                 0.587289                      600   5
  139        eccp                                  0.128279                          600   3
  140        w1_dot                                0.017424                          600   3
  141      force_and_stress                     96.274649                              1   2
  142        forloc                                0.006675                            1   3
  143        rspher_all                            0.012658                            3   3
  144        phase                                 0.035847                            8   3
  145        projxyz                               0.444841                            8   3
  146          phase                                 0.000002                          8   4
  147        w1_copy                               0.022350                          408   3
  148        fftwav_mpi                            0.595825                          408   3
  149          fftwav                                0.595212                        408   4
  150            fft3d                                 0.485502                      408   5
  151        fft3d_mpi                            35.588402                        28139   3
  152          fft3d                                35.538177                      28128   4
  153          fftbas_plan_mpi                       0.007141                         11   4
  154            dfftw_execute                         0.003343                       33   5
  155            map_backward                          0.001826                       12   5
  156              map_gather                            0.000510                      6   6
  157              map_scatter                           0.000506                      6   6
  158            map_forward                           0.001676                       10   5
  159              map_gather                            0.000498                      5   6
  160              map_scatter                           0.000448                      5   6
  161        apply_gfac                            3.118824                        13824   3
  162        rpro1_hf                             23.301845                        55296   3
  163        calc_dllmm_trans                      9.682026                        55296   3
  164        eccp_nl_fock                          1.776831                       995328   3
  165        fornl                                 0.621188                            1   3
  166          phase                                 0.035578                          8   4
  167        fordep                                0.005374                            1   3
  168          setdij_                               0.004887                          6   4
  169        setdij_                               0.000742                            1   3
  170        set_dd_paw                            0.384754                            1   3
  171          set_rsgf_all                          0.000001                          1   4
  172        forhar                                0.002680                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                1718.689345     1460772
 fock_charge_mu                        614.893002       43200
 vhamil_trace                          297.621575      691200
 racc0mu_hf                            183.765733       43200
 apply_gfac_exchange                   149.017670      691200
 fock_acc                              140.111135        1200
 rpromu_hf                             120.361412       43200
 calc_dllmm_trans                       97.420596      746496
 m_sum                                  42.947741        1200
 rpro1_hf                               23.301845       55296
 force_and_stress                       20.673786           1
 set_dd_paw                             20.030866          52
 w1_gather_glb                          14.647819        1200
 gemm                                   10.922007       43200
 overl_fock                             10.784956      691200
 total_time                              8.635686           1
 fftwav                                  8.333541       23424
 proj1                                   4.010650         624
 apply_gfac                              3.118824       13824
 phase                                   2.746156         633
 work_mul_crexp                          2.238570       43200
 fft3d_mpi                               2.045010     1438127
 edwav                                   1.795630          50
 eccp_nl_fock                            1.776831      995328
 w1_copy                                 1.759163       22848
 eccp                                    1.134347        2400
 lincom                                  0.724363        1208
 redis_pw                                0.715309        3416
 pdssyex_zheevx                          0.594130         400
 fornl                                   0.585610           1
 vhamil                                  0.585126         600
 projxyz                                 0.444839           8
 soft_charge_sym                         0.363006          51
 pw_charge                               0.315224        1836
 orth1                                   0.310889        1416
 fftext_mpi                              0.223548        1800
 dfftw_execute                           0.222903        2337
 redis_proj                              0.207078        6224
 w1_dscal                                0.100106         600
 eddiag                                  0.088023          25
 vnlac0                                  0.072479        1800
 map_scatter                             0.065595         881
 map_gather                              0.065399         881
 orthch                                  0.054113          51
 depsum_sym                              0.053100          51
 setdij_                                 0.051988          59
 spher                                   0.050049           1
 kinhamil                                0.049077         600
 map_backward                            0.048983         828
 set_charge                              0.048975          51
 overl1                                  0.047817        1200
 overl                                   0.047397        1408
 map_forward                             0.041771         730
 fftwav_mpi                              0.032773       23424
 fftbas_plan_mpi                         0.020311         779
 w1_dot                                  0.017424         600
 rspher_all                              0.015363           4
 forloc                                  0.006675           1
 forhar                                  0.002680           1
 hamilt_local                            0.002535         600
 fordep                                  0.000487           1
 redis_pw_all                            0.000413          50
 brgrid                                  0.000111           1
 proj                                    0.000074           8
 redis_pw_over_bands                     0.000034          51
 set_rsgf_all                            0.000018          52
 ---------------------------------------------------------------
  summed up times    3509.05969405174     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           3509.059694           1
 fock_acc                             3360.530043        1200
 fft3d                                1718.689345     1460772
 edwav                                1698.948093          50
 fft3d_mpi                            1688.690854     1438127
 eddiag                               1681.931016          25
 fock_charge_mu                        798.658736       43200
 vhamil_trace                          297.621575      691200
 racc0mu_hf                            183.765733       43200
 apply_gfac_exchange                   149.017670      691200
 rpromu_hf                             120.361412       43200
 calc_dllmm_trans                       97.420596      746496
 force_and_stress                       96.274649           1
 m_sum                                  42.947741        1200
 fftwav_mpi                             40.874776       23424
 fftwav                                 40.842004       23424
 rpro1_hf                               23.301845       55296
 set_dd_paw                             20.030884          52
 w1_gather_glb                          16.651519        1200
 vnlac0                                 13.233056        1800
 gemm                                   10.922007       43200
 overl_fock                             10.784956      691200
 proj1                                   4.010650         624
 apply_gfac                              3.118824       13824
 set_charge                              2.887016          51
 phase                                   2.746156         633
 soft_charge_sym                         2.685904          51
 work_mul_crexp                          2.238570       43200
 fftext_mpi                              2.097087        1800
 eccp_nl_fock                            1.776831      995328
 w1_copy                                 1.759163       22848
 hamilt_local                            1.345584         600
 eccp                                    1.134347        2400
 kinhamil                                0.757923         600
 lincom                                  0.724363        1208
 redis_pw                                0.715309        3416
 fornl                                   0.621188           1
 pdssyex_zheevx                          0.594130         400
 vhamil                                  0.585126         600
 orthch                                  0.480978          51
 fftbas_plan_mpi                         0.464962         779
 projxyz                                 0.444841           8
 pw_charge                               0.315224        1836
 orth1                                   0.310889        1416
 dfftw_execute                           0.222903        2337
 redis_proj                              0.207078        6224
 redis_pw_over_bands                     0.152037          51
 redis_pw_all                            0.152003          50
 proj                                    0.134151           8
 map_backward                            0.117540         828
 depsum_sym                              0.117374          51
 map_forward                             0.104208         730
 w1_dscal                                0.100106         600
 map_scatter                             0.065595         881
 map_gather                              0.065399         881
 setdij_                                 0.051988          59
 spher                                   0.050049           1
 overl1                                  0.047817        1200
 overl                                   0.047397        1408
 w1_dot                                  0.017424         600
 rspher_all                              0.015363           4
 forloc                                  0.006675           1
 fordep                                  0.005374           1
 forhar                                  0.002680           1
 brgrid                                  0.000111           1
 set_rsgf_all                            0.000018          52
 ---------------------------------------------------------------
 
Profiling took   2.085492  0.932070  0.003829  0.003773 seconds
Profiling took   2.552007 seconds
