 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:03:39
 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=    0.0041 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0172 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0006 (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 = 100800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3225
   dimension x,y,z NGX =    40 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    80 NGYF=   72 NGZF=  140
   support grid    NGXF=    80 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    38 NGY =   36 NGZ =   69
 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  = 1000.0 eV  73.50 Ry    8.57 a.u.  12.56 11.97 22.86*2*pi/ulx,y,z
   ENINI  = 1000.0     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  :     1000.00
  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  :     1000.00
  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:   14399
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   14355
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   14396
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   14395
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   14382
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   14400
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   14422
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   14390

 maximum and minimum number of plane-waves per node :     14422    14355

 maximum number of plane-waves:     14422
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   11   IZMAX=   22
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -23

 WARNING: aliasing errors must be expected set NGX to  50 to avoid them
 WARNING: aliasing errors must be expected set NGY to  48 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  92 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   4000.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4000.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4000.0
 Maximum index for augmentation-charges in exchange          723
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node   126891. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      66502. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3016. kBytes
   wavefun   :      17067. kBytes
 
     INWAV:  cpu time    0.3020: real time    0.3027
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 23   NGZ = 45
  (NGX  = 80   NGY  = 72   NGZ  =140)
  gives a total of  25875 points

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


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


 Maximum index for augmentation-charges          236 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0016


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


    POTLOK:  cpu time    0.0310: real time    0.0317
    SETDIJ:  cpu time    0.3859: real time    0.3856
    TRIAL :  cpu time   78.7780: real time   78.8474
    CORREC:  cpu time   79.6679: real time   79.6658
    CHARGE:  cpu time    0.0680: real time    0.0685
    --------------------------------------------
      LOOP:  cpu time  158.9378: real time  159.0061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169666E+03  (-0.1309518E+01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4098902 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.28191645
  -exchange      EXHF   =       670.38355928
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2631.13411152    -2633.92952681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.61998652
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -216.96659124 eV

  energy without entropy =     -216.96659124  energy(sigma->0) =     -216.96659124
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time   79.9348: real time   79.9258
    CORREC:  cpu time   79.7479: real time   79.7338
    CHARGE:  cpu time    0.0680: real time    0.0681
    --------------------------------------------
      LOOP:  cpu time  160.1677: real time  160.1450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309484E+01  (-0.5150312E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4190229 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1217.77320199
  -exchange      EXHF   =       671.31240598
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2436.37672057    -2438.85991307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.67925469
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -218.27607546 eV

  energy without entropy =     -218.27607546  energy(sigma->0) =     -218.27607546
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0288
    SETDIJ:  cpu time    0.3869: real time    0.3853
    TRIAL :  cpu time   79.9478: real time   79.9389
    CORREC:  cpu time   79.6529: real time   79.6482
    CHARGE:  cpu time    0.0680: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  160.0857: real time  160.0738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5101722E+00  (-0.4144805E+00)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4636459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.59040673
  -exchange      EXHF   =       672.44486377
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.08977049    -2603.60623995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.47140299
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -218.78624767 eV

  energy without entropy =     -218.78624767  energy(sigma->0) =     -218.78624767
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   79.9648: real time   79.9465
    CORREC:  cpu time   79.7019: real time   79.6953
    CHARGE:  cpu time    0.0690: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  160.1527: real time  160.1289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4254812E+00  (-0.7255716E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4671291 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.42920632
  -exchange      EXHF   =       675.51967856
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.74226758    -2594.37921238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.01242402
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.21172883 eV

  energy without entropy =     -219.21172883  energy(sigma->0) =     -219.21172883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   79.9638: real time   79.9625
    CORREC:  cpu time   79.7209: real time   79.7071
    CHARGE:  cpu time    0.0680: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  160.1687: real time  160.1558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7228387E-01  (-0.7113158E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4695772 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.32784368
  -exchange      EXHF   =       675.91469167
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2564.20645715    -2566.85078199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.57370360
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.28401270 eV

  energy without entropy =     -219.28401270  energy(sigma->0) =     -219.28401270
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   79.8349: real time   79.8242
    CORREC:  cpu time   79.6139: real time   79.6067
    CHARGE:  cpu time    0.0670: real time    0.0677
    --------------------------------------------
      LOOP:  cpu time  159.9317: real time  160.6344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7131774E-01  (-0.1953669E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4725643 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.34573092
  -exchange      EXHF   =       676.16557340
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2568.77944792    -2571.42232763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.87946095
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35533045 eV

  energy without entropy =     -219.35533045  energy(sigma->0) =     -219.35533045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   79.9129: real time   79.8967
    CORREC:  cpu time   79.6909: real time   79.6863
    CHARGE:  cpu time    0.0680: real time    0.0681
    --------------------------------------------
      LOOP:  cpu time  160.0887: real time  160.0691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954619E-01  (-0.2219356E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4735430 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1232.20335724
  -exchange      EXHF   =       676.61427356
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.73994685    -2594.39256478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.48034277
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37487664 eV

  energy without entropy =     -219.37487664  energy(sigma->0) =     -219.37487664
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   79.9278: real time   79.9184
    CORREC:  cpu time   79.6809: real time   79.6659
    CHARGE:  cpu time    0.0680: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  160.0947: real time  160.0713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2218779E-01  (-0.5172778E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4745628 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.08056884
  -exchange      EXHF   =       677.33635689
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2588.93224983    -2591.59458328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.33768677
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39706443 eV

  energy without entropy =     -219.39706443  energy(sigma->0) =     -219.39706443
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   79.9538: real time   79.9469
    CORREC:  cpu time   79.5699: real time   79.5645
    CHARGE:  cpu time    0.0680: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  160.0087: real time  159.9977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5173331E-02  (-0.4314149E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4768615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.06555167
  -exchange      EXHF   =       677.38901845
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2584.73405291    -2587.39968596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.40723924
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40223776 eV

  energy without entropy =     -219.40223776  energy(sigma->0) =     -219.40223776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3853
    TRIAL :  cpu time   79.9258: real time   79.9098
    CORREC:  cpu time   79.7249: real time   79.7194
    CHARGE:  cpu time    0.0680: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  160.1357: real time  160.1157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4313599E-02  (-0.1279720E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4783493 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.69957960
  -exchange      EXHF   =       677.36133142
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2587.28482862    -2589.95560550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74469403
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40655136 eV

  energy without entropy =     -219.40655136  energy(sigma->0) =     -219.40655136
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3853
    TRIAL :  cpu time   79.9179: real time   79.9085
    CORREC:  cpu time   79.6919: real time   79.6843
    CHARGE:  cpu time    0.0670: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  160.0937: real time  160.0789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278765E-02  (-0.1165408E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4797090 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.64873726
  -exchange      EXHF   =       677.36190557
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.82382255    -2593.49774934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79423939
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40783012 eV

  energy without entropy =     -219.40783012  energy(sigma->0) =     -219.40783012
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0285
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   79.8989: real time   79.8902
    CORREC:  cpu time   79.7809: real time   79.7719
    CHARGE:  cpu time    0.0680: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  160.1647: real time  162.1701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1165602E-02  (-0.3696762E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4799846 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72191627
  -exchange      EXHF   =       677.38787906
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.83194778    -2594.50894565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74512839
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40899573 eV

  energy without entropy =     -219.40899573  energy(sigma->0) =     -219.40899573
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0285
    SETDIJ:  cpu time    0.3859: real time    0.3853
    TRIAL :  cpu time   79.8859: real time   79.8720
    CORREC:  cpu time   79.7349: real time   79.7304
    CHARGE:  cpu time    0.0560: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  160.0927: real time  162.3441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3691794E-03  (-0.2535485E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4802308 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78172977
  -exchange      EXHF   =       677.40401986
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.11394035    -2593.79182950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70093358
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40936490 eV

  energy without entropy =     -219.40936490  energy(sigma->0) =     -219.40936490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   79.9608: real time   79.9464
    CORREC:  cpu time   79.7019: real time   79.6902
    CHARGE:  cpu time    0.0680: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time  160.1457: real time  160.1216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2535376E-03  (-0.1671603E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4806717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82728903
  -exchange      EXHF   =       677.41483508
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.29377030    -2593.97268022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66542232
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40961844 eV

  energy without entropy =     -219.40961844  energy(sigma->0) =     -219.40961844
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3852
    TRIAL :  cpu time   79.9488: real time   79.9390
    CORREC:  cpu time   79.7279: real time   79.7172
    CHARGE:  cpu time    0.0680: real time    0.0680
    --------------------------------------------
      LOOP:  cpu time  160.1607: real time  160.1417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669805E-03  (-0.8412115E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4810321 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.83821204
  -exchange      EXHF   =       677.41663014
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.05094302    -2595.73122383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65509046
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40978542 eV

  energy without entropy =     -219.40978542  energy(sigma->0) =     -219.40978542
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3852
    TRIAL :  cpu time   79.8669: real time   79.8519
    CORREC:  cpu time   79.6159: real time   79.6116
    CHARGE:  cpu time    0.0680: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  159.9677: real time  159.9499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8412807E-04  (-0.6655608E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4813541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81353216
  -exchange      EXHF   =       677.41199612
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2594.25527578    -2596.93659350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67418354
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40986955 eV

  energy without entropy =     -219.40986955  energy(sigma->0) =     -219.40986955
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3869: real time    0.3853
    TRIAL :  cpu time   79.9278: real time   79.9120
    CORREC:  cpu time   79.6889: real time   79.6771
    CHARGE:  cpu time    0.0680: real time    0.0685
    --------------------------------------------
      LOOP:  cpu time  160.1027: real time  160.0769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6657011E-04  (-0.4116018E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4816958 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77392046
  -exchange      EXHF   =       677.40560405
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2594.70430084    -2597.38653557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70655273
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40993612 eV

  energy without entropy =     -219.40993612  energy(sigma->0) =     -219.40993612
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   79.8889: real time   79.8840
    CORREC:  cpu time   79.7029: real time   79.6930
    CHARGE:  cpu time    0.0680: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  160.0747: real time  160.0635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4115844E-04  (-0.2924514E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4821138 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74888787
  -exchange      EXHF   =       677.40178327
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.16935845    -2597.85245430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72694458
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40997728 eV

  energy without entropy =     -219.40997728  energy(sigma->0) =     -219.40997728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3869: real time    0.3853
    TRIAL :  cpu time   79.9488: real time   79.9340
    CORREC:  cpu time   79.6369: real time   79.6304
    CHARGE:  cpu time    0.0680: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  160.0707: real time  160.0507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2927690E-04  (-0.1933890E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4824653 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73714392
  -exchange      EXHF   =       677.39982566
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.05476062    -2598.73882640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73579026
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41000656 eV

  energy without entropy =     -219.41000656  energy(sigma->0) =     -219.41000656
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0285
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   79.8749: real time   79.8601
    CORREC:  cpu time   79.7079: real time   79.6956
    CHARGE:  cpu time    0.0680: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  160.0667: real time  161.9071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1934480E-04  (-0.1198427E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4827111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73093429
  -exchange      EXHF   =       677.39849650
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.85960226    -2599.54446693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73989118
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41002590 eV

  energy without entropy =     -219.41002590  energy(sigma->0) =     -219.41002590
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3852
    TRIAL :  cpu time   79.9988: real time   79.9842
    CORREC:  cpu time   79.7229: real time   79.7090
    CHARGE:  cpu time    0.0680: real time    0.0681
    --------------------------------------------
      LOOP:  cpu time  160.2046: real time  160.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197762E-04  (-0.9638341E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4829198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72523665
  -exchange      EXHF   =       677.39702654
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.45268280    -2600.13811101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74356730
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41003788 eV

  energy without entropy =     -219.41003788  energy(sigma->0) =     -219.41003788
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0285
    SETDIJ:  cpu time    0.3859: real time    0.3852
    TRIAL :  cpu time   79.9029: real time   79.8934
    CORREC:  cpu time   79.6679: real time   79.6616
    CHARGE:  cpu time    0.0690: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  160.0557: real time  162.6712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9638457E-05  (-0.5952120E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4830872 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71788942
  -exchange      EXHF   =       677.39503464
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.98957885    -2600.67549426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74844508
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41004752 eV

  energy without entropy =     -219.41004752  energy(sigma->0) =     -219.41004752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3852
    TRIAL :  cpu time   79.9748: real time   79.9580
    CORREC:  cpu time   79.7699: real time   79.7601
    CHARGE:  cpu time    0.0680: real time    0.0685
    --------------------------------------------
      LOOP:  cpu time  160.2296: real time  160.2046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5956928E-05  (-0.4808741E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4832489 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71333811
  -exchange      EXHF   =       677.39340686
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.56823131    -2601.25453367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75098762
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41005347 eV

  energy without entropy =     -219.41005347  energy(sigma->0) =     -219.41005347
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   79.9588: real time   79.9488
    CORREC:  cpu time   79.7409: real time   79.7229
    CHARGE:  cpu time    0.0680: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  160.1836: real time  160.1569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4804410E-05  (-0.2972139E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4833684 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71168539
  -exchange      EXHF   =       677.39230348
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.13413313    -2601.82080617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75117107
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41005828 eV

  energy without entropy =     -219.41005828  energy(sigma->0) =     -219.41005828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3853
    TRIAL :  cpu time   79.9518: real time   79.9472
    CORREC:  cpu time   79.6979: real time   79.6946
    CHARGE:  cpu time    0.0560: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time  160.1237: real time  160.9125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2979394E-05  (-0.2016977E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834645 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71403693
  -exchange      EXHF   =       677.39218812
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.53606727    -2602.22300922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74843825
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41006126 eV

  energy without entropy =     -219.41006126  energy(sigma->0) =     -219.41006126
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3855
    TRIAL :  cpu time   79.9139: real time   79.8956
    CORREC:  cpu time   79.7529: real time   79.7447
    CHARGE:  cpu time    0.0670: real time    0.0681
    --------------------------------------------
      LOOP:  cpu time  160.1507: real time  160.1254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2017268E-05  (-0.1427104E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4835504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71872167
  -exchange      EXHF   =       677.39267552
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.85145380    -2602.53860350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74403517
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41006328 eV

  energy without entropy =     -219.41006328  energy(sigma->0) =     -219.41006328
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0280: real time    0.0285
    SETDIJ:  cpu time    0.3859: real time    0.3853
    TRIAL :  cpu time   79.9618: real time   79.9557
    CORREC:  cpu time   79.7629: real time   79.7485
    CHARGE:  cpu time    0.0680: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time  160.2106: real time  162.1294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429574E-05  (-0.8208646E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4835920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72299165
  -exchange      EXHF   =       677.39314654
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.18109820    -2602.86842235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74006319
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41006470 eV

  energy without entropy =     -219.41006470  energy(sigma->0) =     -219.41006470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3859: real time    0.3852
    TRIAL :  cpu time   79.9818: real time   79.9729
    CORREC:  cpu time   79.7249: real time   79.7194
    CHARGE:  cpu time    0.0680: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  160.1906: real time  160.1784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8277639E-06  (-0.6081421E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4836205 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72475978
  -exchange      EXHF   =       677.39336520
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.35990514    -2603.04730179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73844205
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41006553 eV

  energy without entropy =     -219.41006553  energy(sigma->0) =     -219.41006553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5671


 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 -86.8874       2 -86.8874       3 -86.8874       4 -86.8874       5 -79.4190
       6 -79.4190       7 -79.4190       8 -79.4190       9 -20.6508      10 -20.6508
      11 -20.6508      12 -20.6508      13 -17.8611      14 -17.8611      15 -17.8611
      16 -17.8611      17 -18.0580      18 -18.0580      19 -18.0580      20 -18.0580
      21 -17.9985      22 -17.9986      23 -17.9986      24 -17.9986
 
 
 
 E-fermi :  -7.6875     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2613      2.00000
      2     -33.2055      2.00000
      3     -32.4850      2.00000
      4     -32.4403      2.00000
      5     -21.4007      2.00000
      6     -21.2107      2.00000
      7     -21.0171      2.00000
      8     -20.7523      2.00000
      9     -15.7412      2.00000
     10     -15.4437      2.00000
     11     -14.5115      2.00000
     12     -14.5075      2.00000
     13     -13.4514      2.00000
     14     -13.3716      2.00000
     15     -12.7644      2.00000
     16     -12.6934      2.00000
     17     -12.6288      2.00000
     18     -12.3255      2.00000
     19     -11.9288      2.00000
     20     -11.7009      2.00000
     21     -10.0375      2.00000
     22      -9.9229      2.00000
     23      -9.2627      2.00000
     24      -8.9864      2.00000
     25      -8.7482      2.00000
     26      -8.1683      2.00000
     27      -8.0677      2.00000
     28      -7.9675      2.00000
     29       8.0458      0.00000
     30       8.3245      0.00000
     31       8.9527      0.00000
     32       9.4565      0.00000
     33      10.5462      0.00000
     34      11.8916      0.00000
     35      12.3032      0.00000
     36      12.3429      0.00000
     37      12.3833      0.00000
     38      13.0585      0.00000
     39      13.5878      0.00000
     40      13.7849      0.00000
     41      13.8629      0.00000
     42      14.5403      0.00000
     43      14.5538      0.00000
     44      14.8211      0.00000
     45      15.4901      0.00000
     46      15.4989      0.00000
     47      15.5932      0.00000
     48      15.7203      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2346      2.00000
      2     -33.2064      2.00000
      3     -32.4737      2.00000
      4     -32.4517      2.00000
      5     -21.3641      2.00000
      6     -21.2692      2.00000
      7     -21.1655      2.00000
      8     -21.0498      2.00000
      9     -15.6315      2.00000
     10     -15.4864      2.00000
     11     -14.3573      2.00000
     12     -14.1821      2.00000
     13     -13.5314      2.00000
     14     -13.3685      2.00000
     15     -13.1651      2.00000
     16     -12.7482      2.00000
     17     -12.3575      2.00000
     18     -12.0732      2.00000
     19     -11.9787      2.00000
     20     -11.9154      2.00000
     21     -10.0201      2.00000
     22      -9.9341      2.00000
     23      -8.8154      2.00000
     24      -8.6675      2.00000
     25      -8.6383      2.00000
     26      -8.1936      2.00000
     27      -8.0801      2.00000
     28      -7.9405      2.00000
     29       7.7245      0.00000
     30       8.3983      0.00000
     31       8.8249      0.00000
     32       9.7290      0.00000
     33      10.0307      0.00000
     34      10.6119      0.00000
     35      11.0582      0.00000
     36      12.1698      0.00000
     37      12.2676      0.00000
     38      12.3959      0.00000
     39      13.3874      0.00000
     40      13.7549      0.00000
     41      14.4928      0.00000
     42      14.7058      0.00000
     43      14.7944      0.00000
     44      14.9753      0.00000
     45      15.2145      0.00000
     46      15.5637      0.00000
     47      16.2178      0.00000
     48      16.4176      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0628      2.00000
      2     -33.0274      2.00000
      3     -32.6669      2.00000
      4     -32.6524      2.00000
      5     -21.2135      2.00000
      6     -21.1609      2.00000
      7     -21.0755      2.00000
      8     -20.8875      2.00000
      9     -15.4975      2.00000
     10     -15.2150      2.00000
     11     -14.8961      2.00000
     12     -14.7985      2.00000
     13     -13.3274      2.00000
     14     -13.3108      2.00000
     15     -12.7772      2.00000
     16     -12.7500      2.00000
     17     -12.5333      2.00000
     18     -12.3856      2.00000
     19     -11.8164      2.00000
     20     -11.6995      2.00000
     21     -10.1952      2.00000
     22      -9.7224      2.00000
     23      -9.6699      2.00000
     24      -9.0726      2.00000
     25      -8.5159      2.00000
     26      -8.5039      2.00000
     27      -8.1837      2.00000
     28      -7.8773      2.00000
     29       8.8627      0.00000
     30       9.5553      0.00000
     31       9.5721      0.00000
     32      10.4838      0.00000
     33      11.0295      0.00000
     34      11.2933      0.00000
     35      11.5849      0.00000
     36      12.2535      0.00000
     37      12.6004      0.00000
     38      12.7386      0.00000
     39      13.1495      0.00000
     40      13.6440      0.00000
     41      13.7775      0.00000
     42      14.0545      0.00000
     43      14.3360      0.00000
     44      14.5802      0.00000
     45      14.9648      0.00000
     46      16.0169      0.00000
     47      16.0690      0.00000
     48      16.2637      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0438      2.00000
      2     -33.0260      2.00000
      3     -32.6594      2.00000
      4     -32.6523      2.00000
      5     -21.2552      2.00000
      6     -21.2467      2.00000
      7     -21.2075      2.00000
      8     -21.0904      2.00000
      9     -15.3373      2.00000
     10     -15.2251      2.00000
     11     -14.6280      2.00000
     12     -14.6124      2.00000
     13     -13.4515      2.00000
     14     -13.3895      2.00000
     15     -13.2179      2.00000
     16     -12.8841      2.00000
     17     -12.2657      2.00000
     18     -12.1421      2.00000
     19     -11.9018      2.00000
     20     -11.8688      2.00000
     21      -9.9177      2.00000
     22      -9.7510      2.00000
     23      -9.2320      2.00000
     24      -9.0517      2.00000
     25      -8.4092      2.00000
     26      -8.2964      2.00000
     27      -8.1387      2.00000
     28      -7.9024      2.00000
     29       8.7872      0.00000
     30       9.4245      0.00000
     31       9.5921      0.00000
     32      10.2127      0.00000
     33      10.5561      0.00000
     34      10.7736      0.00000
     35      10.8102      0.00000
     36      11.3969      0.00000
     37      12.3207      0.00000
     38      12.5008      0.00000
     39      12.9991      0.00000
     40      13.5003      0.00000
     41      13.9678      0.00000
     42      14.4894      0.00000
     43      14.7765      0.00000
     44      15.0164      0.00000
     45      15.5940      0.00000
     46      16.2011      0.00000
     47      16.3986      0.00000
     48      16.6955      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2342      2.00000
      2     -33.2342      2.00000
      3     -32.4618      2.00000
      4     -32.4618      2.00000
      5     -21.3371      2.00000
      6     -21.3371      2.00000
      7     -20.8527      2.00000
      8     -20.8527      2.00000
      9     -15.6073      2.00000
     10     -15.6073      2.00000
     11     -14.4951      2.00000
     12     -14.4951      2.00000
     13     -13.3984      2.00000
     14     -13.3984      2.00000
     15     -12.7858      2.00000
     16     -12.7858      2.00000
     17     -12.4298      2.00000
     18     -12.4298      2.00000
     19     -11.8347      2.00000
     20     -11.8347      2.00000
     21      -9.9688      2.00000
     22      -9.9688      2.00000
     23      -9.1543      2.00000
     24      -9.1543      2.00000
     25      -8.4227      2.00000
     26      -8.4227      2.00000
     27      -8.0212      2.00000
     28      -8.0212      2.00000
     29       8.2277      0.00000
     30       8.2277      0.00000
     31       9.2314      0.00000
     32       9.2314      0.00000
     33      11.0677      0.00000
     34      11.0677      0.00000
     35      12.3754      0.00000
     36      12.3754      0.00000
     37      12.7769      0.00000
     38      12.7769      0.00000
     39      13.3770      0.00000
     40      13.3770      0.00000
     41      13.9445      0.00000
     42      13.9445      0.00000
     43      14.1048      0.00000
     44      14.1048      0.00000
     45      16.0766      0.00000
     46      16.0928      0.00000
     47      16.3564      0.00000
     48      16.3593      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2207      2.00000
      2     -33.2207      2.00000
      3     -32.4625      2.00000
      4     -32.4625      2.00000
      5     -21.3302      2.00000
      6     -21.3302      2.00000
      7     -21.0938      2.00000
      8     -21.0938      2.00000
      9     -15.5641      2.00000
     10     -15.5641      2.00000
     11     -14.2622      2.00000
     12     -14.2622      2.00000
     13     -13.4875      2.00000
     14     -13.4875      2.00000
     15     -12.9295      2.00000
     16     -12.9295      2.00000
     17     -12.2360      2.00000
     18     -12.2360      2.00000
     19     -11.9267      2.00000
     20     -11.9267      2.00000
     21      -9.9704      2.00000
     22      -9.9704      2.00000
     23      -8.7633      2.00000
     24      -8.7633      2.00000
     25      -8.4011      2.00000
     26      -8.4011      2.00000
     27      -8.0050      2.00000
     28      -8.0050      2.00000
     29       8.2550      0.00000
     30       8.2550      0.00000
     31       8.9715      0.00000
     32       8.9715      0.00000
     33      10.2272      0.00000
     34      10.2272      0.00000
     35      11.7961      0.00000
     36      11.7961      0.00000
     37      12.3333      0.00000
     38      12.3333      0.00000
     39      13.6097      0.00000
     40      13.6098      0.00000
     41      14.5042      0.00000
     42      14.5042      0.00000
     43      14.6288      0.00000
     44      14.6289      0.00000
     45      15.1713      0.00000
     46      15.1713      0.00000
     47      16.5571      0.00000
     48      16.5701      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0456      2.00000
      2     -33.0456      2.00000
      3     -32.6592      2.00000
      4     -32.6591      2.00000
      5     -21.2052      2.00000
      6     -21.2052      2.00000
      7     -20.9637      2.00000
      8     -20.9637      2.00000
      9     -15.3713      2.00000
     10     -15.3713      2.00000
     11     -14.8339      2.00000
     12     -14.8339      2.00000
     13     -13.3357      2.00000
     14     -13.3357      2.00000
     15     -12.7331      2.00000
     16     -12.7331      2.00000
     17     -12.4512      2.00000
     18     -12.4512      2.00000
     19     -11.7824      2.00000
     20     -11.7824      2.00000
     21     -10.0361      2.00000
     22     -10.0361      2.00000
     23      -9.3151      2.00000
     24      -9.3151      2.00000
     25      -8.5294      2.00000
     26      -8.5294      2.00000
     27      -7.9851      2.00000
     28      -7.9851      2.00000
     29       9.2122      0.00000
     30       9.2122      0.00000
     31      10.1260      0.00000
     32      10.1260      0.00000
     33      11.0216      0.00000
     34      11.0216      0.00000
     35      11.8826      0.00000
     36      11.8826      0.00000
     37      12.4964      0.00000
     38      12.4964      0.00000
     39      13.1757      0.00000
     40      13.1757      0.00000
     41      14.1104      0.00000
     42      14.1104      0.00000
     43      14.6341      0.00000
     44      14.6341      0.00000
     45      15.3815      0.00000
     46      15.3820      0.00000
     47      16.2293      0.00000
     48      16.3397      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0350      2.00000
      2     -33.0350      2.00000
      3     -32.6557      2.00000
      4     -32.6557      2.00000
      5     -21.2587      2.00000
      6     -21.2587      2.00000
      7     -21.1417      2.00000
      8     -21.1417      2.00000
      9     -15.2647      2.00000
     10     -15.2647      2.00000
     11     -14.6452      2.00000
     12     -14.6452      2.00000
     13     -13.3888      2.00000
     14     -13.3888      2.00000
     15     -13.0927      2.00000
     16     -13.0927      2.00000
     17     -12.1770      2.00000
     18     -12.1770      2.00000
     19     -11.9006      2.00000
     20     -11.9006      2.00000
     21      -9.8345      2.00000
     22      -9.8345      2.00000
     23      -9.1459      2.00000
     24      -9.1459      2.00000
     25      -8.3327      2.00000
     26      -8.3327      2.00000
     27      -8.0292      2.00000
     28      -8.0292      2.00000
     29       9.1916      0.00000
     30       9.1916      0.00000
     31      10.0094      0.00000
     32      10.0094      0.00000
     33      10.3754      0.00000
     34      10.3754      0.00000
     35      11.1147      0.00000
     36      11.1147      0.00000
     37      12.3139      0.00000
     38      12.3139      0.00000
     39      12.9833      0.00000
     40      12.9833      0.00000
     41      14.7375      0.00000
     42      14.7375      0.00000
     43      15.2098      0.00000
     44      15.2098      0.00000
     45      15.5759      0.00000
     46      15.5759      0.00000
     47      16.3671      0.00000
     48      16.3673      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
  9.928   0.012  -0.065  -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
 -0.065   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  -1.307
  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  -1.307   0.009   0.000  28.028
  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   1.019  -0.005  -0.000 -19.395
 -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
  1.364   0.055   0.281   0.018  -0.050  -0.119   0.000  -0.001  -0.003  -0.000  -0.000  -0.001   0.001  -0.002   0.003  -0.006
  0.055   0.003   0.012   0.001  -0.004  -0.008  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.281   0.012   0.069  -0.010   0.025   0.054  -0.001   0.002   0.005  -0.000   0.001   0.002  -0.001  -0.000  -0.001   0.003
  0.018   0.001  -0.010   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  -0.004   0.025   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.019   0.000  -0.009   0.006   0.000  -0.016
 -0.119  -0.008   0.054   0.020  -0.141   0.863   0.000  -0.002   0.052  -0.000   0.000   0.019  -0.003  -0.009  -0.013   0.047
  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   0.005   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   0.019   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.001   0.000   0.002  -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  -0.001  -0.008  -0.009  -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  -0.049   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   0.003  -0.009  -0.016   0.047  -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   0.001   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   0.033  -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  -0.003   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
 -0.001  -0.000  -0.003  -0.001  -0.032  -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    0.0076
    FORHF :  cpu time  111.3921: real time  111.3771
    FORNL :  cpu time    0.7579: real time    0.7585
    FORCOR:  cpu time    0.4139: real time    0.4128
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  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   -.233E+02 0.282E+02 0.483E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.282E+02 0.483E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.282E+02 -.483E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.282E+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   0.400E-01 -.472E+01 0.419E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.400E-01 0.472E+01 0.419E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.400E-01 -.472E+01 -.419E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.400E-01 0.472E+01 -.419E+01
 -----------------------------------------------------------------------------------------------
   -.150E-03 -.398E-04 -.266E-03   0.284E-13 -.284E-13 0.355E-13   0.694E-17 0.355E-14 0.266E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.588776     -1.021296     -1.326734
      1.53639      2.28621      5.36903         0.588776      1.021296     -1.326734
      3.97279      0.03434      3.49807         0.588776     -1.021296      1.326734
      3.33641      4.60676      7.93162        -0.588776      1.021296      1.326734
      2.16840      2.20452      1.52603         6.208731     -4.276231      0.426181
      0.26800      2.43658      5.95958        -6.208731      4.276231      0.426181
      2.70440      4.52507      2.90752        -6.208731     -4.276231     -0.426181
      4.60480      0.11603      7.34107         6.208731      4.276231     -0.426181
      2.40716      3.03203      2.05362        -0.717358     -1.971348     -1.331780
      0.02924      1.60907      6.48717         0.717358      1.971348     -1.331780
      2.46564      0.71148      2.37993         0.717358     -1.971348      1.331780
      4.84356      3.92962      6.81348        -0.717358      1.971348      1.331780
      0.73287      1.45081      0.35202        -0.096334      0.311391      0.210220
      1.70353      3.19029      4.78557         0.096334     -0.311391      0.210220
      4.13993      3.77136      4.08153         0.096334      0.311391     -0.210220
      3.16927      0.86974      8.51508        -0.096334     -0.311391     -0.210220
      0.14082      2.42126      1.66879        -0.623958      0.344292      0.454401
      2.29558      2.21984      6.10234         0.623958     -0.344292      0.454401
      4.73198      0.10071      2.76476         0.623958      0.344292     -0.454401
      2.57722      4.54039      7.19831        -0.623958     -0.344292     -0.454401
      0.89513      3.16894      0.24385        -0.194559      0.509687      0.000372
      1.54127      1.47216      4.67739         0.194559     -0.509687      0.000372
      3.97767      0.84839      4.18970         0.194559      0.509687     -0.000372
      3.33153      3.79271      8.62325        -0.194559     -0.509687     -0.000372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000150     -0.000040     -0.000266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.41006553 eV

  energy  without entropy=     -219.41006553  energy(sigma->0) =     -219.41006553
 


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


    POTLOK:  cpu time    0.4159: real time    0.4163


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


     LOOP+:  cpu time 4596.1033: real time 4607.9070
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   127806. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      66502. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3931. kBytes
   wavefun   :      17067. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4598.835
                            User time (sec):     4595.004
                          System time (sec):        3.830
                         Elapsed time (sec):     4610.776
  
                   Maximum memory used (kb):      229916.
                   Average memory used (kb):           0.
  
                          Minor page faults:       104122
                          Major page faults:            0
                 Voluntary context switches:        13390
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         4610.779224                                1   1
    2      rspher_all                            0.002995                              1   2
    3      brgrid                                0.000130                              1   2
    4      fft3d_mpi                             0.544062                            744   2
    5        fftbas_plan_mpi                       0.492462                          744   3
    6          dfftw_execute                         0.215701                       2232   4
    7          map_backward                          0.122126                        684   4
    8            map_gather                            0.037033                      342   5
    9            map_scatter                           0.041432                      342   5
   10          map_forward                           0.134792                        804   4
   11            map_gather                            0.043911                      459   5
   12            map_scatter                           0.036995                      459   5
   13      spher                                 0.059791                              1   2
   14      phase                                 0.043398                              9   2
   15      setdij_                               0.051198                             58   2
   16      proj                                  0.181572                              8   2
   17        proj1                                 0.181495                           24   3
   18      orthch                                0.029087                              1   2
   19        overl                                 0.000231                            8   3
   20        redis_proj                            0.003268                           24   3
   21        redis_pw                              0.016601                           16   3
   22        orth1                                 0.004048                           16   3
   23        lincom                                0.003714                            8   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            3.872768                             57   2
   26        soft_charge_sym                       3.628492                           57   3
   27          w1_copy                               0.051423                        912   4
   28          fftwav_mpi                            1.210410                        912   4
   29            fftwav                                1.209787                      912   5
   30              fft3d                                 1.062480                    912   6
   31          pw_charge                             0.414880                       2052   4
   32          fft3d_mpi                             1.457029                       1197   4
   33            fft3d                                 1.400807                     1140   5
   34            fftbas_plan_mpi                       0.032320                       57   5
   35              dfftw_execute                         0.013015                    171   6
   36              map_backward                          0.017536                    114   6
   37                map_gather                            0.008042                  114   7
   38                map_scatter                           0.001186                  114   7
   39        depsum_sym                            0.144728                           57   3
   40          w1_copy                               0.084019                       1368   4
   41        fft3d_mpi                             0.043730                           57   3
   42          fftbas_plan_mpi                       0.041916                         57   4
   43            dfftw_execute                         0.016757                      171   5
   44            map_backward                          0.023021                      114   5
   45              map_gather                            0.006873                     57   6
   46              map_scatter                           0.007191                     57   6
   47      set_dd_paw                           21.909064                             57   2
   48        set_rsgf_all                          0.000035                           57   3
   49      edwav                              2238.044696                             56   2
   50        phase                                 2.290159                          448   3
   51        fock_acc                           2210.821921                          672   3
   52          w1_gather_glb                        10.376701                        672   4
   53            w1_copy                               0.110689                      672   5
   54            fftwav_mpi                            1.145142                      672   5
   55              fftwav                                1.144452                    672   6
   56                fft3d                                 0.787559                  672   7
   57          w1_copy                               0.963137                      10752   4
   58          fftwav_mpi                           22.537313                      10752   4
   59            fftwav                               22.521959                    10752   5
   60              fft3d                                17.895714                  10752   6
   61          fock_charge_mu                      493.076965                      24192   4
   62            racc0mu_hf                          116.119709                    24192   5
   63          fft3d_mpi                          1124.834914                     787584   4
   64            fft3d                              1123.691355                   787584   5
   65          apply_gfac_exchange                 102.221347                     387072   4
   66          vhamil_trace                        198.735424                     387072   4
   67          rpromu_hf                            80.465755                      24192   4
   68          calc_dllmm_trans                     50.978822                     387072   4
   69          overl_fock                            6.296913                     387072   4
   70          m_sum                                24.217212                        672   4
   71          overl1                                0.027943                        672   4
   72          vnlac0                                7.023555                        672   4
   73            gemm                                  5.912316                    16128   5
   74            work_mul_crexp                        1.077867                    16128   5
   75          fftext_mpi                            0.947483                        672   4
   76            fft3d_mpi                             0.838557                      672   5
   77              fft3d                                 0.837586                    672   6
   78        overl                                 0.040940                         1120   3
   79        redis_proj                            0.210153                         5600   3
   80        redis_pw                              0.798843                         3360   3
   81        fftwav_mpi                            2.281550                         1344   3
   82          fftwav                                2.280252                       1344   4
   83            fft3d                                 1.628403                     1344   5
   84        hamilt_local                          1.680564                          672   3
   85          vhamil                                0.730275                        672   4
   86          kinhamil                              0.946754                        672   4
   87            fftext_mpi                            0.895613                      672   5
   88              fft3d_mpi                             0.800331                    672   6
   89                fft3d                                 0.799277                  672   7
   90        orth1                                 0.143388                          672   3
   91        vnlac0                                7.067810                          672   3
   92          gemm                                  5.953356                      16128   4
   93          work_mul_crexp                        1.086089                      16128   4
   94        proj1                                 6.595197                          672   3
   95        eccp                                  1.379167                         2016   3
   96        w1_dscal                              0.165369                          672   3
   97        pdssyex_zheevx                        0.669552                          448   3
   98        lincom                                0.738003                          896   3
   99        orthch                                0.580893                           56   3
  100          overl                                 0.013028                        448   4
  101          redis_proj                            0.042433                       1344   4
  102          orth1                                 0.268137                        896   4
  103          lincom                                0.202116                        448   4
  104        redis_pw_over_bands                   0.206219                           56   3
  105          redis_pw_all                          0.206178                         56   4
  106            redis_pw                              0.205678                      448   5
  107      eddiag                             2216.449884                             28   2
  108        phase                                 1.193095                          224   3
  109        fock_acc                           2214.098814                          672   3
  110          w1_gather_glb                        10.478756                        672   4
  111            w1_copy                               0.115074                      672   5
  112            fftwav_mpi                            1.187729                      672   5
  113              fftwav                                1.186900                    672   6
  114                fft3d                                 0.795176                  672   7
  115          w1_copy                               0.960572                      10752   4
  116          fftwav_mpi                           22.317919                      10752   4
  117            fftwav                               22.300906                    10752   5
  118              fft3d                                17.656498                  10752   6
  119          fock_charge_mu                      498.479691                      24192   4
  120            racc0mu_hf                          112.746034                    24192   5
  121          fft3d_mpi                          1130.270695                     787584   4
  122            fft3d                              1129.114090                   787584   5
  123          apply_gfac_exchange                 100.239728                     387072   4
  124          vhamil_trace                        201.763901                     387072   4
  125          rpromu_hf                            77.725441                      24192   4
  126          calc_dllmm_trans                     50.695018                     387072   4
  127          overl_fock                            6.313236                     387072   4
  128          m_sum                                19.543280                        672   4
  129          overl1                                0.026331                        672   4
  130          vnlac0                                7.014492                        672   4
  131            gemm                                  5.906996                    16128   5
  132            work_mul_crexp                        1.072877                    16128   5
  133          fftext_mpi                            0.945090                        672   4
  134            fft3d_mpi                             0.839127                      672   5
  135              fft3d                                 0.838109                    672   6
  136        fftwav_mpi                            0.862586                          672   3
  137          fftwav                                0.862243                        672   4
  138            fft3d                                 0.764121                      672   5
  139        eccp                                  0.161811                          672   3
  140        w1_dot                                0.022911                          672   3
  141      force_and_stress                    112.561860                              1   2
  142        forloc                                0.007558                            1   3
  143        rspher_all                            0.014097                            3   3
  144        phase                                 0.042339                            8   3
  145        projxyz                               0.526683                            8   3
  146          phase                                 0.000001                          8   4
  147        w1_copy                               0.027669                          408   3
  148        fftwav_mpi                            0.700109                          408   3
  149          fftwav                                0.699517                        408   4
  150            fft3d                                 0.566280                      408   5
  151        fft3d_mpi                            43.499093                        28139   3
  152          fft3d                                43.444396                      28128   4
  153          fftbas_plan_mpi                       0.007798                         11   4
  154            dfftw_execute                         0.003326                       33   5
  155            map_backward                          0.002306                       12   5
  156              map_gather                            0.000652                      6   6
  157              map_scatter                           0.000727                      6   6
  158            map_forward                           0.001855                       10   5
  159              map_gather                            0.000660                      5   6
  160              map_scatter                           0.000423                      5   6
  161        apply_gfac                            4.002024                        13824   3
  162        rpro1_hf                             26.767665                        55296   3
  163        calc_dllmm_trans                     10.263078                        55296   3
  164        eccp_nl_fock                          1.866821                       995328   3
  165        fornl                                 0.753434                            1   3
  166          phase                                 0.042239                          8   4
  167        fordep                                0.004642                            1   3
  168          setdij_                               0.004557                          6   4
  169        setdij_                               0.000730                            1   3
  170        set_dd_paw                            0.384246                            1   3
  171          set_rsgf_all                          0.000000                          1   4
  172        forhar                                0.002956                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                2341.281852     1632636
 fock_charge_mu                        762.690912       48384
 vhamil_trace                          400.499325      774144
 racc0mu_hf                            228.865743       48384
 apply_gfac_exchange                   202.461076      774144
 fock_acc                              175.443101        1344
 rpromu_hf                             158.191197       48384
 calc_dllmm_trans                      111.936918      829440
 m_sum                                  43.760491        1344
 rpro1_hf                               26.767665       55296
 force_and_stress                       23.698716           1
 set_dd_paw                             22.293274          58
 w1_gather_glb                          18.296822        1344
 gemm                                   17.772669       48384
 total_time                             17.028719           1
 overl_fock                             12.610150      774144
 fftwav                                 11.049784       26184
 proj1                                   6.776692         696
 apply_gfac                              4.002024       13824
 phase                                   3.611231         705
 work_mul_crexp                          3.236833       48384
 fft3d_mpi                               2.427421     1607321
 edwav                                   2.374969          56
 w1_copy                                 2.312583       25536
 eccp_nl_fock                            1.866821      995328
 eccp                                    1.540978        2688
 redis_pw                                1.021122        3824
 lincom                                  0.943833        1352
 vhamil                                  0.730275         672
 fornl                                   0.711195           1
 pdssyex_zheevx                          0.669552         448
 projxyz                                 0.526682           8
 soft_charge_sym                         0.494750          57
 orth1                                   0.415572        1584
 pw_charge                               0.414880        2052
 fftext_mpi                              0.310171        2016
 redis_proj                              0.255854        6968
 dfftw_execute                           0.248799        2607
 w1_dscal                                0.165369         672
 eddiag                                  0.110668          28
 map_gather                              0.097171         983
 vnlac0                                  0.096355        2016
 map_scatter                             0.087953         983
 map_backward                            0.061854         924
 depsum_sym                              0.060709          57
 spher                                   0.059791           1
 setdij_                                 0.056485          65
 orthch                                  0.056403          57
 set_charge                              0.055817          57
 map_forward                             0.054658         814
 overl1                                  0.054274        1344
 overl                                   0.054199        1576
 kinhamil                                0.051141         672
 fftwav_mpi                              0.036743       26184
 fftbas_plan_mpi                         0.024062         869
 w1_dot                                  0.022911         672
 rspher_all                              0.017092           4
 forloc                                  0.007558           1
 hamilt_local                            0.003535         672
 forhar                                  0.002956           1
 redis_pw_all                            0.000500          56
 brgrid                                  0.000130           1
 fordep                                  0.000085           1
 proj                                    0.000077           8
 redis_pw_over_bands                     0.000041          57
 set_rsgf_all                            0.000035          58
 ---------------------------------------------------------------
  summed up times    4610.77922415733     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           4610.779224           1
 fock_acc                             4424.920734        1344
 fft3d                                2341.281852     1632636
 fft3d_mpi                            2303.127537     1607321
 edwav                                2238.044696          56
 eddiag                               2216.449884          28
 fock_charge_mu                        991.556655       48384
 vhamil_trace                          400.499325      774144
 racc0mu_hf                            228.865743       48384
 apply_gfac_exchange                   202.461076      774144
 rpromu_hf                             158.191197       48384
 force_and_stress                      112.561860           1
 calc_dllmm_trans                      111.936918      829440
 fftwav_mpi                             52.242759       26184
 fftwav                                 52.206016       26184
 m_sum                                  43.760491        1344
 rpro1_hf                               26.767665       55296
 set_dd_paw                             22.293310          58
 vnlac0                                 21.105856        2016
 w1_gather_glb                          20.855457        1344
 gemm                                   17.772669       48384
 overl_fock                             12.610150      774144
 proj1                                   6.776692         696
 apply_gfac                              4.002024       13824
 set_charge                              3.872768          57
 soft_charge_sym                         3.628492          57
 phase                                   3.611231         705
 work_mul_crexp                          3.236833       48384
 fftext_mpi                              2.788186        2016
 w1_copy                                 2.312583       25536
 eccp_nl_fock                            1.866821      995328
 hamilt_local                            1.680564         672
 eccp                                    1.540978        2688
 redis_pw                                1.021122        3824
 kinhamil                                0.946754         672
 lincom                                  0.943833        1352
 fornl                                   0.753434           1
 vhamil                                  0.730275         672
 pdssyex_zheevx                          0.669552         448
 orthch                                  0.609980          57
 fftbas_plan_mpi                         0.574496         869
 projxyz                                 0.526683           8
 orth1                                   0.415572        1584
 pw_charge                               0.414880        2052
 redis_proj                              0.255854        6968
 dfftw_execute                           0.248799        2607
 redis_pw_over_bands                     0.206219          57
 redis_pw_all                            0.206178          56
 proj                                    0.181572           8
 w1_dscal                                0.165369         672
 map_backward                            0.164989         924
 depsum_sym                              0.144728          57
 map_forward                             0.136647         814
 map_gather                              0.097171         983
 map_scatter                             0.087953         983
 spher                                   0.059791           1
 setdij_                                 0.056485          65
 overl1                                  0.054274        1344
 overl                                   0.054199        1576
 w1_dot                                  0.022911         672
 rspher_all                              0.017092           4
 forloc                                  0.007558           1
 fordep                                  0.004642           1
 forhar                                  0.002956           1
 brgrid                                  0.000130           1
 set_rsgf_all                            0.000035          58
 ---------------------------------------------------------------
 
Profiling took   2.604111  1.077856  0.003896  0.003837 seconds
Profiling took   3.320963 seconds
