 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:04:01
 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=    0.0033 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0166 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0003 (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 = 115200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3657
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   72
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  144
   support grid    NGXF=    80 NGYF=   80 NGZF=  144
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 14.33, 13.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 28.66, 27.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    40 NGY =   38 NGZ =   72
 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  = 1100.0 eV  80.85 Ry    8.99 a.u.  13.18 12.55 23.98*2*pi/ulx,y,z
   ENINI  = 1100.0     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  :     1100.00
  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  :     1100.00
  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:   16617
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   16612
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   16617
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   16607
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   16632
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   16630
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   16588
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   16612

 maximum and minimum number of plane-waves per node :     16632    16588

 maximum number of plane-waves:     16632
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   12   IZMAX=   23
   IXMIN=  -13   IYMIN=  -12   IZMIN=  -24

 WARNING: aliasing errors must be expected set NGX to  54 to avoid them
 WARNING: aliasing errors must be expected set NGY to  50 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  96 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   4400.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4400.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4400.0
 Maximum index for augmentation-charges in exchange          807
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node   141367. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      76677. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3423. kBytes
   wavefun   :      19611. kBytes
 
     INWAV:  cpu time    0.3489: real time    0.3485
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 25   NGZ = 47
  (NGX  = 80   NGY  = 80   NGZ  =144)
  gives a total of  31725 points

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


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


 Maximum index for augmentation-charges          269 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0360: real time    0.0359
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   91.9960: real time   92.0156
    CORREC:  cpu time   92.1000: real time   92.1055
    CHARGE:  cpu time    0.0790: real time    0.0797
    --------------------------------------------
      LOOP:  cpu time  184.6039: real time  184.6305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169797E+03  (-0.1262488E+01)
 number of electron      55.9999996 magnetization 
 augmentation part        0.4104247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.30008581
  -exchange      EXHF   =       670.38458291
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2637.98047659    -2640.76250783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.64064608
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -216.97972728 eV

  energy without entropy =     -216.97972728  energy(sigma->0) =     -216.97972728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3839: real time    0.3857
    TRIAL :  cpu time   92.4959: real time   92.4947
    CORREC:  cpu time   92.1500: real time   92.1490
    CHARGE:  cpu time    0.0790: real time    0.0786
    --------------------------------------------
      LOOP:  cpu time  185.1449: real time  185.1455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261689E+01  (-0.5291875E+00)
 number of electron      55.9999996 magnetization 
 augmentation part        0.4155901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.19250241
  -exchange      EXHF   =       671.29933043
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2436.93264701    -2439.40132776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.23801696
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -218.24141677 eV

  energy without entropy =     -218.24141677  energy(sigma->0) =     -218.24141677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   92.5429: real time   92.5438
    CORREC:  cpu time   92.0080: real time   92.0166
    CHARGE:  cpu time    0.0790: real time    0.0793
    --------------------------------------------
      LOOP:  cpu time  185.0499: real time  185.0628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5240074E+00  (-0.4368816E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4626504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.50861968
  -exchange      EXHF   =       672.35972331
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2602.09964837    -2604.59326453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.48136455
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -218.76542416 eV

  energy without entropy =     -218.76542416  energy(sigma->0) =     -218.76542416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.4929: real time   92.4922
    CORREC:  cpu time   91.9750: real time   91.9810
    CHARGE:  cpu time    0.0790: real time    0.0795
    --------------------------------------------
      LOOP:  cpu time  184.9679: real time  184.9749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4477377E+00  (-0.7454208E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4660684 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.09151707
  -exchange      EXHF   =       675.40893880
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.13196721    -2600.75454891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.26645486
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.21316189 eV

  energy without entropy =     -219.21316189  energy(sigma->0) =     -219.21316189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0327
    SETDIJ:  cpu time    0.3859: real time    0.3863
    TRIAL :  cpu time   92.4939: real time   92.4872
    CORREC:  cpu time   91.9540: real time   91.9618
    CHARGE:  cpu time    0.0790: real time    0.0791
    --------------------------------------------
      LOOP:  cpu time  184.9489: real time  186.4020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7422571E-01  (-0.7891930E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4683385 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.02941624
  -exchange      EXHF   =       675.81538418
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2569.27486457    -2571.90515747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.80151557
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.28738760 eV

  energy without entropy =     -219.28738760  energy(sigma->0) =     -219.28738760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.5339: real time   92.5238
    CORREC:  cpu time   91.9600: real time   91.9650
    CHARGE:  cpu time    0.0780: real time    0.0792
    --------------------------------------------
      LOOP:  cpu time  184.9929: real time  184.9904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7912964E-01  (-0.1938020E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4715141 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.19017576
  -exchange      EXHF   =       676.12220568
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2573.66478196    -2576.29292162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.02886044
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.36651724 eV

  energy without entropy =     -219.36651724  energy(sigma->0) =     -219.36651724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.5229: real time   92.5176
    CORREC:  cpu time   91.9730: real time   91.9713
    CHARGE:  cpu time    0.0790: real time    0.0794
    --------------------------------------------
      LOOP:  cpu time  184.9969: real time  184.9918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940646E-01  (-0.2529343E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4726953 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.92436174
  -exchange      EXHF   =       676.54001299
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.55320185    -2601.19107147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.72215827
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38592371 eV

  energy without entropy =     -219.38592371  energy(sigma->0) =     -219.38592371
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.4899: real time   92.4894
    CORREC:  cpu time   92.0280: real time   92.0227
    CHARGE:  cpu time    0.0790: real time    0.0791
    --------------------------------------------
      LOOP:  cpu time  185.0169: real time  185.1103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2529794E-01  (-0.5568688E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4734933 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.05204190
  -exchange      EXHF   =       677.32001647
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.19629147    -2599.84467676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.38926385
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41122165 eV

  energy without entropy =     -219.41122165  energy(sigma->0) =     -219.41122165
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3857
    TRIAL :  cpu time   92.5069: real time   92.5050
    CORREC:  cpu time   91.9670: real time   91.9682
    CHARGE:  cpu time    0.0790: real time    0.0799
    --------------------------------------------
      LOOP:  cpu time  184.9759: real time  184.9758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5569737E-02  (-0.5138867E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4761659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.11462996
  -exchange      EXHF   =       677.38870550
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.75631659    -2593.40759590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.39804054
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41679138 eV

  energy without entropy =     -219.41679138  energy(sigma->0) =     -219.41679138
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.5149: real time   92.5166
    CORREC:  cpu time   91.9930: real time   91.9853
    CHARGE:  cpu time    0.0780: real time    0.0789
    --------------------------------------------
      LOOP:  cpu time  185.0079: real time  185.0084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5137254E-02  (-0.1448679E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4779305 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77786364
  -exchange      EXHF   =       677.37115901
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.74297349    -2596.40030194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71634849
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42192864 eV

  energy without entropy =     -219.42192864  energy(sigma->0) =     -219.42192864
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0327
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time   92.5209: real time   92.5192
    CORREC:  cpu time   92.0160: real time   92.0033
    CHARGE:  cpu time    0.0780: real time    0.0791
    --------------------------------------------
      LOOP:  cpu time  185.0369: real time  186.7596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1447123E-02  (-0.1414131E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4796753 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.70894048
  -exchange      EXHF   =       677.36822107
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.95802953    -2601.61911371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78002510
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42337576 eV

  energy without entropy =     -219.42337576  energy(sigma->0) =     -219.42337576
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0340: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.5159: real time   92.5172
    CORREC:  cpu time   91.9010: real time   91.8911
    CHARGE:  cpu time    0.0790: real time    0.0791
    --------------------------------------------
      LOOP:  cpu time  184.9159: real time  184.9099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414447E-02  (-0.4935633E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4799946 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74180790
  -exchange      EXHF   =       677.38875106
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.47712174    -2604.14210505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76520298
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42479021 eV

  energy without entropy =     -219.42479021  energy(sigma->0) =     -219.42479021
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3839: real time    0.3855
    TRIAL :  cpu time   92.4919: real time   92.4887
    CORREC:  cpu time   92.0030: real time   92.0013
    CHARGE:  cpu time    0.0790: real time    0.0794
    --------------------------------------------
      LOOP:  cpu time  184.9949: real time  184.9919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4929969E-03  (-0.3257554E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4802385 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79116948
  -exchange      EXHF   =       677.40528231
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.90770339    -2602.57368680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73186557
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42528320 eV

  energy without entropy =     -219.42528320  energy(sigma->0) =     -219.42528320
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.5189: real time   92.5147
    CORREC:  cpu time   91.9560: real time   91.9509
    CHARGE:  cpu time    0.0790: real time    0.0793
    --------------------------------------------
      LOOP:  cpu time  184.9759: real time  184.9670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3257665E-03  (-0.2406603E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4809310 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.84738503
  -exchange      EXHF   =       677.41947587
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.18976690    -2601.85682947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.68909018
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42560897 eV

  energy without entropy =     -219.42560897  energy(sigma->0) =     -219.42560897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.4239: real time   92.4261
    CORREC:  cpu time   92.0040: real time   92.0021
    CHARGE:  cpu time    0.0800: real time    0.0795
    --------------------------------------------
      LOOP:  cpu time  184.9279: real time  184.9286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405475E-03  (-0.1149847E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4814602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.87766086
  -exchange      EXHF   =       677.42414259
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.99468607    -2604.66376628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66170398
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42584952 eV

  energy without entropy =     -219.42584952  energy(sigma->0) =     -219.42584952
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.5319: real time   92.5187
    CORREC:  cpu time   91.9490: real time   91.9472
    CHARGE:  cpu time    0.0780: real time    0.0792
    --------------------------------------------
      LOOP:  cpu time  184.9789: real time  184.9673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1149875E-03  (-0.1088361E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4818881 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.85871532
  -exchange      EXHF   =       677.41949986
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2604.25816051    -2606.92868171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67468077
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42596451 eV

  energy without entropy =     -219.42596451  energy(sigma->0) =     -219.42596451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0327
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.5009: real time   92.4893
    CORREC:  cpu time   91.9670: real time   91.9695
    CHARGE:  cpu time    0.0780: real time    0.0791
    --------------------------------------------
      LOOP:  cpu time  184.9679: real time  185.9663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088198E-03  (-0.6768053E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4823085 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80237118
  -exchange      EXHF   =       677.40985226
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2605.08123416    -2607.75301196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72022955
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42607333 eV

  energy without entropy =     -219.42607333  energy(sigma->0) =     -219.42607333
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   92.5219: real time   92.5087
    CORREC:  cpu time   91.9670: real time   91.9698
    CHARGE:  cpu time    0.0780: real time    0.0793
    --------------------------------------------
      LOOP:  cpu time  184.9879: real time  184.9799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6770034E-04  (-0.5477146E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4830039 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76793130
  -exchange      EXHF   =       677.40420774
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2605.63473412    -2608.30762553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74797899
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42614103 eV

  energy without entropy =     -219.42614103  energy(sigma->0) =     -219.42614103
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0327
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.4709: real time   92.4678
    CORREC:  cpu time   92.0280: real time   92.0217
    CHARGE:  cpu time    0.0790: real time    0.0795
    --------------------------------------------
      LOOP:  cpu time  184.9989: real time  186.1367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5477445E-04  (-0.4044783E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4836363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75628283
  -exchange      EXHF   =       677.40150045
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2607.37561539    -2610.05014192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75533982
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42619580 eV

  energy without entropy =     -219.42619580  energy(sigma->0) =     -219.42619580
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3854
    TRIAL :  cpu time   92.5229: real time   92.5210
    CORREC:  cpu time   91.9590: real time   91.9489
    CHARGE:  cpu time    0.0780: real time    0.0788
    --------------------------------------------
      LOOP:  cpu time  184.9809: real time  184.9712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4045476E-04  (-0.2737227E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4840666 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75283085
  -exchange      EXHF   =       677.40002031
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2609.02857221    -2611.70453500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75591587
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42623626 eV

  energy without entropy =     -219.42623626  energy(sigma->0) =     -219.42623626
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.5379: real time   92.5454
    CORREC:  cpu time   91.9890: real time   91.9825
    CHARGE:  cpu time    0.0780: real time    0.0783
    --------------------------------------------
      LOOP:  cpu time  185.0269: real time  185.0284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2737541E-04  (-0.2182543E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4844361 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74563848
  -exchange      EXHF   =       677.39795764
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2610.14928115    -2612.82620016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76011670
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42626363 eV

  energy without entropy =     -219.42626363  energy(sigma->0) =     -219.42626363
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.4939: real time   92.4969
    CORREC:  cpu time   92.0170: real time   92.0092
    CHARGE:  cpu time    0.0780: real time    0.0792
    --------------------------------------------
      LOOP:  cpu time  185.0129: real time  185.0089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2182762E-04  (-0.1692943E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4847341 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73360074
  -exchange      EXHF   =       677.39459715
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2611.40306649    -2614.08078565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76801564
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42628546 eV

  energy without entropy =     -219.42628546  energy(sigma->0) =     -219.42628546
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.4479: real time   92.4507
    CORREC:  cpu time   91.9930: real time   91.9822
    CHARGE:  cpu time    0.0790: real time    0.0791
    --------------------------------------------
      LOOP:  cpu time  184.9399: real time  186.0342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692816E-04  (-0.1055469E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4849485 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72202382
  -exchange      EXHF   =       677.39119336
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2612.57050002    -2615.24885343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77557144
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42630239 eV

  energy without entropy =     -219.42630239  energy(sigma->0) =     -219.42630239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.5009: real time   92.5020
    CORREC:  cpu time   92.0200: real time   92.0176
    CHARGE:  cpu time    0.0780: real time    0.0784
    --------------------------------------------
      LOOP:  cpu time  185.0199: real time  185.0204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053669E-04  (-0.9241557E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4852005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.71882843
  -exchange      EXHF   =       677.38958116
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2613.39316206    -2616.07196787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77671278
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42631292 eV

  energy without entropy =     -219.42631292  energy(sigma->0) =     -219.42631292
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3854
    TRIAL :  cpu time   92.3910: real time   92.3866
    CORREC:  cpu time   92.0790: real time   92.0724
    CHARGE:  cpu time    0.0790: real time    0.0792
    --------------------------------------------
      LOOP:  cpu time  184.9699: real time  184.9603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9253749E-05  (-0.6040712E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4853909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.72455224
  -exchange      EXHF   =       677.38941000
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.38359244    -2617.06292195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77030336
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42632218 eV

  energy without entropy =     -219.42632218  energy(sigma->0) =     -219.42632218
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0327
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.5169: real time   92.5132
    CORREC:  cpu time   91.9830: real time   91.9824
    CHARGE:  cpu time    0.0780: real time    0.0792
    --------------------------------------------
      LOOP:  cpu time  184.9989: real time  186.0856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6027193E-05  (-0.3822148E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4855110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73267265
  -exchange      EXHF   =       677.39005302
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.16661400    -2617.84632510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76245040
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42632820 eV

  energy without entropy =     -219.42632820  energy(sigma->0) =     -219.42632820
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.5599: real time   92.5574
    CORREC:  cpu time   92.0660: real time   92.0655
    CHARGE:  cpu time    0.0780: real time    0.0787
    --------------------------------------------
      LOOP:  cpu time  185.1249: real time  185.4103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3826823E-05  (-0.3168774E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4856076 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73929499
  -exchange      EXHF   =       677.39085027
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.72005151    -2618.39997753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75641422
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42633203 eV

  energy without entropy =     -219.42633203  energy(sigma->0) =     -219.42633203
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3853
    TRIAL :  cpu time   92.4719: real time   92.4615
    CORREC:  cpu time   91.9600: real time   91.9640
    CHARGE:  cpu time    0.0790: real time    0.0793
    --------------------------------------------
      LOOP:  cpu time  184.9319: real time  184.9269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3182957E-05  (-0.2011158E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4856699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74417923
  -exchange      EXHF   =       677.39147548
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.26034087    -2618.94040998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75201528
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42633521 eV

  energy without entropy =     -219.42633521  energy(sigma->0) =     -219.42633521
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3858
    TRIAL :  cpu time   92.5049: real time   92.4904
    CORREC:  cpu time   91.9740: real time   91.9800
    CHARGE:  cpu time    0.0780: real time    0.0790
    --------------------------------------------
      LOOP:  cpu time  184.9779: real time  184.9722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2023167E-05  (-0.1370177E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4857065 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74619990
  -exchange      EXHF   =       677.39168376
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.68377710    -2619.36391369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75013743
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42633724 eV

  energy without entropy =     -219.42633724  energy(sigma->0) =     -219.42633724
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3849: real time    0.3854
    TRIAL :  cpu time   92.4879: real time   92.4862
    CORREC:  cpu time   91.9930: real time   91.9885
    CHARGE:  cpu time    0.0790: real time    0.0797
    --------------------------------------------
      LOOP:  cpu time  184.9799: real time  184.9767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370889E-05  (-0.9635716E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4857347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74638967
  -exchange      EXHF   =       677.39166357
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.96481245    -2619.64495794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74991995
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42633861 eV

  energy without entropy =     -219.42633861  energy(sigma->0) =     -219.42633861
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3854
    TRIAL :  cpu time   92.5579: real time   92.5569
    CORREC:  cpu time   92.1560: real time   92.1498
    CHARGE:  cpu time    0.0780: real time    0.0793
    --------------------------------------------
      LOOP:  cpu time  185.2118: real time  185.2082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9569649E-06  (-0.7524738E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4857611 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74631673
  -exchange      EXHF   =       677.39161515
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2617.18675011    -2619.86689015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74995087
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42633956 eV

  energy without entropy =     -219.42633956  energy(sigma->0) =     -219.42633956
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5402


 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 -86.8817       2 -86.8817       3 -86.8817       4 -86.8817       5 -79.4193
       6 -79.4193       7 -79.4193       8 -79.4193       9 -20.6499      10 -20.6500
      11 -20.6500      12 -20.6499      13 -17.8602      14 -17.8602      15 -17.8602
      16 -17.8602      17 -18.0573      18 -18.0573      19 -18.0573      20 -18.0573
      21 -17.9978      22 -17.9978      23 -17.9978      24 -17.9978
 
 
 
 E-fermi :  -7.7952     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     -33.2056      2.00000
      3     -32.4850      2.00000
      4     -32.4403      2.00000
      5     -21.4014      2.00000
      6     -21.2114      2.00000
      7     -21.0178      2.00000
      8     -20.7531      2.00000
      9     -15.7415      2.00000
     10     -15.4440      2.00000
     11     -14.5117      2.00000
     12     -14.5078      2.00000
     13     -13.4514      2.00000
     14     -13.3717      2.00000
     15     -12.7645      2.00000
     16     -12.6934      2.00000
     17     -12.6289      2.00000
     18     -12.3257      2.00000
     19     -11.9289      2.00000
     20     -11.7010      2.00000
     21     -10.0376      2.00000
     22      -9.9231      2.00000
     23      -9.2629      2.00000
     24      -8.9865      2.00000
     25      -8.7484      2.00000
     26      -8.1685      2.00000
     27      -8.0678      2.00000
     28      -7.9676      2.00000
     29       8.0449      0.00000
     30       8.3245      0.00000
     31       8.9526      0.00000
     32       9.4560      0.00000
     33      10.5461      0.00000
     34      11.8911      0.00000
     35      12.3029      0.00000
     36      12.3428      0.00000
     37      12.3832      0.00000
     38      13.0585      0.00000
     39      13.5877      0.00000
     40      13.7847      0.00000
     41      13.8628      0.00000
     42      14.5405      0.00000
     43      14.5536      0.00000
     44      14.8202      0.00000
     45      15.4899      0.00000
     46      15.5720      0.00000
     47      15.7179      0.00000
     48      15.6919      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2346      2.00000
      2     -33.2065      2.00000
      3     -32.4737      2.00000
      4     -32.4517      2.00000
      5     -21.3648      2.00000
      6     -21.2699      2.00000
      7     -21.1662      2.00000
      8     -21.0505      2.00000
      9     -15.6318      2.00000
     10     -15.4867      2.00000
     11     -14.3575      2.00000
     12     -14.1824      2.00000
     13     -13.5315      2.00000
     14     -13.3685      2.00000
     15     -13.1651      2.00000
     16     -12.7482      2.00000
     17     -12.3576      2.00000
     18     -12.0734      2.00000
     19     -11.9789      2.00000
     20     -11.9156      2.00000
     21     -10.0203      2.00000
     22      -9.9343      2.00000
     23      -8.8156      2.00000
     24      -8.6676      2.00000
     25      -8.6385      2.00000
     26      -8.1937      2.00000
     27      -8.0803      2.00000
     28      -7.9406      2.00000
     29       7.7236      0.00000
     30       8.3981      0.00000
     31       8.8244      0.00000
     32       9.7287      0.00000
     33      10.0306      0.00000
     34      10.6113      0.00000
     35      11.0578      0.00000
     36      12.1697      0.00000
     37      12.2675      0.00000
     38      12.3958      0.00000
     39      13.3874      0.00000
     40      13.7549      0.00000
     41      14.4927      0.00000
     42      14.7044      0.00000
     43      14.7943      0.00000
     44      14.9753      0.00000
     45      15.2119      0.00000
     46      15.5600      0.00000
     47      16.2111      0.00000
     48      16.3849      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0629      2.00000
      2     -33.0274      2.00000
      3     -32.6669      2.00000
      4     -32.6524      2.00000
      5     -21.2142      2.00000
      6     -21.1616      2.00000
      7     -21.0762      2.00000
      8     -20.8882      2.00000
      9     -15.4978      2.00000
     10     -15.2153      2.00000
     11     -14.8964      2.00000
     12     -14.7988      2.00000
     13     -13.3275      2.00000
     14     -13.3109      2.00000
     15     -12.7772      2.00000
     16     -12.7500      2.00000
     17     -12.5334      2.00000
     18     -12.3858      2.00000
     19     -11.8166      2.00000
     20     -11.6996      2.00000
     21     -10.1954      2.00000
     22      -9.7226      2.00000
     23      -9.6701      2.00000
     24      -9.0728      2.00000
     25      -8.5161      2.00000
     26      -8.5041      2.00000
     27      -8.1838      2.00000
     28      -7.8775      2.00000
     29       8.8620      0.00000
     30       9.5553      0.00000
     31       9.5720      0.00000
     32      10.4835      0.00000
     33      11.0294      0.00000
     34      11.2930      0.00000
     35      11.5846      0.00000
     36      12.2534      0.00000
     37      12.6004      0.00000
     38      12.7386      0.00000
     39      13.1494      0.00000
     40      13.6440      0.00000
     41      13.7773      0.00000
     42      14.0542      0.00000
     43      14.3359      0.00000
     44      14.5799      0.00000
     45      14.9637      0.00000
     46      16.0211      0.00000
     47      16.0947      0.00000
     48      16.2428      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0439      2.00000
      2     -33.0261      2.00000
      3     -32.6595      2.00000
      4     -32.6523      2.00000
      5     -21.2559      2.00000
      6     -21.2474      2.00000
      7     -21.2082      2.00000
      8     -21.0911      2.00000
      9     -15.3376      2.00000
     10     -15.2254      2.00000
     11     -14.6282      2.00000
     12     -14.6127      2.00000
     13     -13.4516      2.00000
     14     -13.3895      2.00000
     15     -13.2180      2.00000
     16     -12.8842      2.00000
     17     -12.2659      2.00000
     18     -12.1422      2.00000
     19     -11.9019      2.00000
     20     -11.8690      2.00000
     21      -9.9179      2.00000
     22      -9.7512      2.00000
     23      -9.2322      2.00000
     24      -9.0519      2.00000
     25      -8.4094      2.00000
     26      -8.2965      2.00000
     27      -8.1388      2.00000
     28      -7.9025      2.00000
     29       8.7866      0.00000
     30       9.4245      0.00000
     31       9.5916      0.00000
     32      10.2122      0.00000
     33      10.5560      0.00000
     34      10.7735      0.00000
     35      10.8101      0.00000
     36      11.3969      0.00000
     37      12.3205      0.00000
     38      12.5007      0.00000
     39      12.9989      0.00000
     40      13.5000      0.00000
     41      13.9675      0.00000
     42      14.4890      0.00000
     43      14.7762      0.00000
     44      15.0160      0.00000
     45      15.5923      0.00000
     46      16.2014      0.00000
     47      16.4083      0.00000
     48      16.7527      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2343      2.00000
      2     -33.2343      2.00000
      3     -32.4618      2.00000
      4     -32.4618      2.00000
      5     -21.3378      2.00000
      6     -21.3378      2.00000
      7     -20.8534      2.00000
      8     -20.8534      2.00000
      9     -15.6075      2.00000
     10     -15.6075      2.00000
     11     -14.4953      2.00000
     12     -14.4953      2.00000
     13     -13.3985      2.00000
     14     -13.3985      2.00000
     15     -12.7858      2.00000
     16     -12.7858      2.00000
     17     -12.4300      2.00000
     18     -12.4300      2.00000
     19     -11.8348      2.00000
     20     -11.8348      2.00000
     21      -9.9690      2.00000
     22      -9.9690      2.00000
     23      -9.1544      2.00000
     24      -9.1544      2.00000
     25      -8.4229      2.00000
     26      -8.4229      2.00000
     27      -8.0214      2.00000
     28      -8.0214      2.00000
     29       8.2271      0.00000
     30       8.2271      0.00000
     31       9.2312      0.00000
     32       9.2312      0.00000
     33      11.0675      0.00000
     34      11.0675      0.00000
     35      12.3750      0.00000
     36      12.3750      0.00000
     37      12.7767      0.00000
     38      12.7767      0.00000
     39      13.3769      0.00000
     40      13.3769      0.00000
     41      13.9445      0.00000
     42      13.9445      0.00000
     43      14.1041      0.00000
     44      14.1041      0.00000
     45      16.0517      0.00000
     46      16.0659      0.00000
     47      16.3480      0.00000
     48      16.3455      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     -32.4626      2.00000
      4     -32.4626      2.00000
      5     -21.3309      2.00000
      6     -21.3309      2.00000
      7     -21.0945      2.00000
      8     -21.0945      2.00000
      9     -15.5643      2.00000
     10     -15.5643      2.00000
     11     -14.2625      2.00000
     12     -14.2625      2.00000
     13     -13.4876      2.00000
     14     -13.4876      2.00000
     15     -12.9295      2.00000
     16     -12.9295      2.00000
     17     -12.2361      2.00000
     18     -12.2361      2.00000
     19     -11.9268      2.00000
     20     -11.9268      2.00000
     21      -9.9705      2.00000
     22      -9.9705      2.00000
     23      -8.7636      2.00000
     24      -8.7636      2.00000
     25      -8.4012      2.00000
     26      -8.4012      2.00000
     27      -8.0052      2.00000
     28      -8.0052      2.00000
     29       8.2544      0.00000
     30       8.2544      0.00000
     31       8.9711      0.00000
     32       8.9711      0.00000
     33      10.2269      0.00000
     34      10.2269      0.00000
     35      11.7960      0.00000
     36      11.7960      0.00000
     37      12.3332      0.00000
     38      12.3332      0.00000
     39      13.6095      0.00000
     40      13.6095      0.00000
     41      14.5041      0.00000
     42      14.5041      0.00000
     43      14.6288      0.00000
     44      14.6288      0.00000
     45      15.1707      0.00000
     46      15.1707      0.00000
     47      16.5551      0.00000
     48      16.5558      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     -32.6592      2.00000
      5     -21.2059      2.00000
      6     -21.2059      2.00000
      7     -20.9644      2.00000
      8     -20.9644      2.00000
      9     -15.3716      2.00000
     10     -15.3716      2.00000
     11     -14.8341      2.00000
     12     -14.8341      2.00000
     13     -13.3358      2.00000
     14     -13.3358      2.00000
     15     -12.7331      2.00000
     16     -12.7331      2.00000
     17     -12.4513      2.00000
     18     -12.4513      2.00000
     19     -11.7826      2.00000
     20     -11.7826      2.00000
     21     -10.0363      2.00000
     22     -10.0363      2.00000
     23      -9.3153      2.00000
     24      -9.3153      2.00000
     25      -8.5296      2.00000
     26      -8.5296      2.00000
     27      -7.9852      2.00000
     28      -7.9852      2.00000
     29       9.2118      0.00000
     30       9.2118      0.00000
     31      10.1259      0.00000
     32      10.1259      0.00000
     33      11.0212      0.00000
     34      11.0212      0.00000
     35      11.8824      0.00000
     36      11.8824      0.00000
     37      12.4964      0.00000
     38      12.4964      0.00000
     39      13.1756      0.00000
     40      13.1756      0.00000
     41      14.1101      0.00000
     42      14.1101      0.00000
     43      14.6339      0.00000
     44      14.6339      0.00000
     45      15.3814      0.00000
     46      15.3821      0.00000
     47      16.2383      0.00000
     48      16.2444      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     -32.6558      2.00000
      4     -32.6558      2.00000
      5     -21.2594      2.00000
      6     -21.2594      2.00000
      7     -21.1424      2.00000
      8     -21.1424      2.00000
      9     -15.2649      2.00000
     10     -15.2649      2.00000
     11     -14.6455      2.00000
     12     -14.6455      2.00000
     13     -13.3888      2.00000
     14     -13.3888      2.00000
     15     -13.0928      2.00000
     16     -13.0928      2.00000
     17     -12.1772      2.00000
     18     -12.1772      2.00000
     19     -11.9008      2.00000
     20     -11.9008      2.00000
     21      -9.8346      2.00000
     22      -9.8346      2.00000
     23      -9.1461      2.00000
     24      -9.1461      2.00000
     25      -8.3328      2.00000
     26      -8.3328      2.00000
     27      -8.0294      2.00000
     28      -8.0294      2.00000
     29       9.1912      0.00000
     30       9.1912      0.00000
     31      10.0091      0.00000
     32      10.0091      0.00000
     33      10.3752      0.00000
     34      10.3752      0.00000
     35      11.1146      0.00000
     36      11.1146      0.00000
     37      12.3138      0.00000
     38      12.3138      0.00000
     39      12.9833      0.00000
     40      12.9833      0.00000
     41      14.7371      0.00000
     42      14.7371      0.00000
     43      15.2095      0.00000
     44      15.2095      0.00000
     45      15.5748      0.00000
     46      15.5749      0.00000
     47      16.3657      0.00000
     48      16.3658      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  -3.707  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.031   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   1.022   0.000   0.001 -19.398  -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   1.011  -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
  1.355   0.068   0.235   0.018  -0.049  -0.117   0.000  -0.001  -0.002  -0.000  -0.000  -0.001   0.001  -0.002   0.003  -0.006
  0.068   0.004   0.011   0.002  -0.006  -0.013   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.235   0.011   0.057  -0.014   0.034   0.073  -0.001   0.003   0.006  -0.000   0.001   0.002  -0.001  -0.000  -0.001   0.004
  0.018   0.002  -0.014   1.135   0.007   0.020   0.053  -0.001   0.000   0.017  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.049  -0.006   0.034   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.018   0.000  -0.009   0.007   0.000  -0.016
 -0.117  -0.013   0.073   0.020  -0.141   0.863   0.000  -0.002   0.051  -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   0.003  -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
 -0.002  -0.000   0.006   0.000  -0.002   0.051  -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   0.017  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000  -0.000   0.001  -0.000   0.018   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.000   0.002  -0.000   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.001  -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   0.007  -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  -0.001   0.004  -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   0.004   0.002   0.048   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   0.008  -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  -0.004  -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    0.0100: real time    0.0100
    FORHF :  cpu time  127.8296: real time  127.8229
    FORNL :  cpu time    0.8719: real time    0.8708
    FORCOR:  cpu time    0.4169: real time    0.4170
    OFIELD:  cpu time    0.0000: real time    0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1100.00
  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   0.732E+01 -.133E+01 0.301E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.732E+01 0.133E+01 0.301E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.732E+01 -.133E+01 -.301E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.732E+01 0.133E+01 -.301E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.282E+02 0.481E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.282E+02 0.481E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.282E+02 -.481E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.282E+02 -.481E+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
 -----------------------------------------------------------------------------------------------
   -.113E-03 -.326E-04 -.243E-03   0.284E-13 -.284E-13 0.355E-13   -.266E-14 0.000E+00 -.178E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.572996     -1.023141     -1.319402
      1.53639      2.28621      5.36903         0.572996      1.023141     -1.319402
      3.97279      0.03434      3.49807         0.572996     -1.023141      1.319402
      3.33641      4.60676      7.93162        -0.572996      1.023141      1.319402
      2.16840      2.20452      1.52603         6.230256     -4.318146      0.415154
      0.26800      2.43658      5.95958        -6.230256      4.318146      0.415154
      2.70440      4.52507      2.90752        -6.230256     -4.318146     -0.415154
      4.60480      0.11603      7.34107         6.230256      4.318146     -0.415154
      2.40716      3.03203      2.05362        -0.717640     -1.972028     -1.332266
      0.02924      1.60907      6.48717         0.717640      1.972028     -1.332266
      2.46564      0.71148      2.37993         0.717640     -1.972028      1.332266
      4.84356      3.92962      6.81348        -0.717640      1.972028      1.332266
      0.73287      1.45081      0.35202        -0.096283      0.310945      0.210006
      1.70353      3.19029      4.78557         0.096283     -0.310945      0.210006
      4.13993      3.77136      4.08153         0.096283      0.310945     -0.210006
      3.16927      0.86974      8.51508        -0.096283     -0.310945     -0.210006
      0.14082      2.42126      1.66879        -0.624302      0.344417      0.454884
      2.29558      2.21984      6.10234         0.624302     -0.344417      0.454884
      4.73198      0.10071      2.76476         0.624302      0.344417     -0.454884
      2.57722      4.54039      7.19831        -0.624302     -0.344417     -0.454884
      0.89513      3.16894      0.24385        -0.194461      0.510212      0.000151
      1.54127      1.47216      4.67739         0.194461     -0.510212      0.000151
      3.97767      0.84839      4.18970         0.194461      0.510212     -0.000151
      3.33153      3.79271      8.62325        -0.194461     -0.510212     -0.000151
 -----------------------------------------------------------------------------------
    total drift:                               -0.000113     -0.000033     -0.000243


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.42633956 eV

  energy  without entropy=     -219.42633956  energy(sigma->0) =     -219.42633956
 


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


    POTLOK:  cpu time    0.4209: real time    0.4204


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


     LOOP+:  cpu time 5865.4523: real time 5875.1116
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   142387. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      76677. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       4443. kBytes
   wavefun   :      19611. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5868.601
                            User time (sec):     5863.826
                          System time (sec):        4.775
                         Elapsed time (sec):     5878.379
  
                   Maximum memory used (kb):      257980.
                   Average memory used (kb):           0.
  
                          Minor page faults:       124478
                          Major page faults:            0
                 Voluntary context switches:        15019
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         5878.381999                                1   1
    2      rspher_all                            0.003602                              1   2
    3      brgrid                                0.000146                              1   2
    4      fft3d_mpi                             0.674849                            822   2
    5        fftbas_plan_mpi                       0.605847                          822   3
    6          dfftw_execute                         0.262625                       2466   4
    7          map_backward                          0.156646                        756   4
    8            map_gather                            0.046980                      378   5
    9            map_scatter                           0.052856                      378   5
   10          map_forward                           0.163944                        888   4
   11            map_gather                            0.056451                      507   5
   12            map_scatter                           0.037879                      507   5
   13      spher                                 0.069499                              1   2
   14      phase                                 0.051055                              9   2
   15      setdij_                               0.062746                             64   2
   16      proj                                  0.264267                              8   2
   17        proj1                                 0.264178                           24   3
   18      orthch                                0.031552                              1   2
   19        overl                                 0.000240                            8   3
   20        redis_proj                            0.003181                           24   3
   21        redis_pw                              0.018101                           16   3
   22        orth1                                 0.004590                           16   3
   23        lincom                                0.004118                            8   3
   24      redis_pw_over_bands                   0.000000                              1   2
   25      set_charge                            5.018396                             63   2
   26        soft_charge_sym                       4.721167                           63   3
   27          w1_copy                               0.081125                       1008   4
   28          fftwav_mpi                            1.503597                       1008   4
   29            fftwav                                1.502820                     1008   5
   30              fft3d                                 1.273359                   1008   6
   31          pw_charge                             0.626094                       2268   4
   32          fft3d_mpi                             1.780130                       1323   4
   33            fft3d                                 1.710575                     1260   5
   34            fftbas_plan_mpi                       0.040642                       63   5
   35              dfftw_execute                         0.017699                    189   6
   36              map_backward                          0.021061                    126   6
   37                map_gather                            0.010125                  126   7
   38                map_scatter                           0.001560                  126   7
   39        depsum_sym                            0.169593                           63   3
   40          w1_copy                               0.103481                       1512   4
   41        fft3d_mpi                             0.055018                           63   3
   42          fftbas_plan_mpi                       0.052769                         63   4
   43            dfftw_execute                         0.020030                      189   5
   44            map_backward                          0.030493                      126   5
   45              map_gather                            0.009519                     63   6
   46              map_scatter                           0.009020                     63   6
   47      set_dd_paw                           24.221058                             63   2
   48        set_rsgf_all                          0.000032                           63   3
   49      edwav                              2868.668651                             62   2
   50        phase                                 2.933170                          496   3
   51        fock_acc                           2830.895887                          744   3
   52          w1_gather_glb                        13.079477                        744   4
   53            w1_copy                               0.135080                      744   5
   54            fftwav_mpi                            1.414308                      744   5
   55              fftwav                                1.413575                    744   6
   56                fft3d                                 0.945773                  744   7
   57          w1_copy                               1.418186                      11904   4
   58          fftwav_mpi                           30.604527                      11904   4
   59            fftwav                               30.582660                    11904   5
   60              fft3d                                23.687250                  11904   6
   61          fock_charge_mu                      612.915796                      26784   4
   62            racc0mu_hf                          149.449691                    26784   5
   63          fft3d_mpi                          1422.006961                     871968   4
   64            fft3d                              1420.553905                   871968   5
   65          apply_gfac_exchange                 148.254927                     428544   4
   66          vhamil_trace                        281.501593                     428544   4
   67          rpromu_hf                            96.573059                      26784   4
   68          calc_dllmm_trans                     64.034520                     428544   4
   69          overl_fock                            6.860333                     428544   4
   70          m_sum                                26.426831                        744   4
   71          overl1                                0.033309                        744   4
   72          vnlac0                               10.888344                        744   4
   73            gemm                                  9.286916                    17856   5
   74            work_mul_crexp                        1.559155                    17856   5
   75          fftext_mpi                            1.130832                        744   4
   76            fft3d_mpi                             0.973902                      744   5
   77              fft3d                                 0.972771                    744   6
   78        overl                                 0.048237                         1240   3
   79        redis_proj                            0.263512                         6200   3
   80        redis_pw                              0.992417                         3720   3
   81        fftwav_mpi                            2.852266                         1488   3
   82          fftwav                                2.850386                       1488   4
   83            fft3d                                 1.997844                     1488   5
   84        hamilt_local                          2.185351                          744   3
   85          vhamil                                0.998004                        744   4
   86          kinhamil                              1.183137                        744   4
   87            fftext_mpi                            1.102658                      744   5
   88              fft3d_mpi                             0.963438                    744   6
   89                fft3d                                 0.962260                  744   7
   90        orth1                                 0.181469                          744   3
   91        vnlac0                               10.846278                          744   3
   92          gemm                                  9.249352                      17856   4
   93          work_mul_crexp                        1.557462                      17856   4
   94        proj1                                 9.971823                          744   3
   95        eccp                                  1.725742                         2232   3
   96        w1_dscal                              0.225264                          744   3
   97        pdssyex_zheevx                        0.743586                          496   3
   98        lincom                                0.879638                          992   3
   99        orthch                                0.704435                           62   3
  100          overl                                 0.014570                        496   4
  101          redis_proj                            0.058199                       1488   4
  102          orth1                                 0.319384                        992   4
  103          lincom                                0.239829                        496   4
  104        redis_pw_over_bands                   0.255161                           62   3
  105          redis_pw_all                          0.255118                         62   4
  106            redis_pw                              0.254621                      496   5
  107      eddiag                             2834.887077                             31   2
  108        phase                                 1.507764                          248   3
  109        fock_acc                           2831.896329                          744   3
  110          w1_gather_glb                        13.189723                        744   4
  111            w1_copy                               0.144691                      744   5
  112            fftwav_mpi                            1.546120                      744   5
  113              fftwav                                1.545163                    744   6
  114                fft3d                                 0.987018                  744   7
  115          w1_copy                               1.379834                      11904   4
  116          fftwav_mpi                           29.597189                      11904   4
  117            fftwav                               29.576186                    11904   5
  118              fft3d                                22.795269                  11904   6
  119          fock_charge_mu                      613.724100                      26784   4
  120            racc0mu_hf                          149.522630                    26784   5
  121          fft3d_mpi                          1423.249454                     871968   4
  122            fft3d                              1421.798357                   871968   5
  123          apply_gfac_exchange                 148.937456                     428544   4
  124          vhamil_trace                        284.330111                     428544   4
  125          rpromu_hf                            98.261751                      26784   4
  126          calc_dllmm_trans                     63.854605                     428544   4
  127          overl_fock                            6.852030                     428544   4
  128          m_sum                                23.625059                        744   4
  129          overl1                                0.032973                        744   4
  130          vnlac0                               10.784432                        744   4
  131            gemm                                  9.215468                    17856   5
  132            work_mul_crexp                        1.526552                    17856   5
  133          fftext_mpi                            1.110385                        744   4
  134            fft3d_mpi                             0.976825                      744   5
  135              fft3d                                 0.975683                    744   6
  136        fftwav_mpi                            1.126699                          744   3
  137          fftwav                                1.126209                        744   4
  138            fft3d                                 0.976669                      744   5
  139        eccp                                  0.221213                          744   3
  140        w1_dot                                0.030613                          744   3
  141      force_and_stress                    129.124375                              1   2
  142        forloc                                0.010032                            1   3
  143        rspher_all                            0.016355                            3   3
  144        phase                                 0.048588                            8   3
  145        projxyz                               0.588901                            8   3
  146          phase                                 0.000001                          8   4
  147        w1_copy                               0.036222                          408   3
  148        fftwav_mpi                            0.831559                          408   3
  149          fftwav                                0.830863                        408   4
  150            fft3d                                 0.658173                      408   5
  151        fft3d_mpi                            47.861618                        28139   3
  152          fft3d                                47.795036                      28128   4
  153          fftbas_plan_mpi                       0.008605                         11   4
  154            dfftw_execute                         0.003639                       33   5
  155            map_backward                          0.002645                       12   5
  156              map_gather                            0.000759                      6   6
  157              map_scatter                           0.000842                      6   6
  158            map_forward                           0.001989                       10   5
  159              map_gather                            0.000770                      5   6
  160              map_scatter                           0.000367                      5   6
  161        apply_gfac                            5.033577                        13824   3
  162        rpro1_hf                             32.514574                        55296   3
  163        calc_dllmm_trans                     11.699085                        55296   3
  164        eccp_nl_fock                          2.003784                       995328   3
  165        fornl                                 0.865305                            1   3
  166          phase                                 0.048987                          8   4
  167        fordep                                0.005064                            1   3
  168          setdij_                               0.004989                          6   4
  169        setdij_                               0.000804                            1   3
  170        set_dd_paw                            0.384521                            1   3
  171          set_rsgf_all                          0.000001                          1   4
  172        forhar                                0.003357                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                2948.089942     1804500
 fock_charge_mu                        927.667575       53568
 vhamil_trace                          565.831704      857088
 racc0mu_hf                            298.972321       53568
 apply_gfac_exchange                   297.192383      857088
 fock_acc                              228.134417        1488
 rpromu_hf                             194.834810       53568
 calc_dllmm_trans                      139.588210      912384
 m_sum                                  50.051890        1488
 rpro1_hf                               32.514574       55296
 gemm                                   27.751736       53568
 force_and_stress                       27.221029           1
 set_dd_paw                             24.605546          64
 w1_gather_glb                          23.029001        1488
 fftwav                                 16.106507       28944
 total_time                             15.304726           1
 overl_fock                             13.712363      857088
 proj1                                  10.236001         768
 apply_gfac                              5.033577       13824
 work_mul_crexp                          4.643168       53568
 phase                                   4.589566         777
 w1_copy                                 3.298621       28224
 fft3d_mpi                               3.065749     1776515
 edwav                                   2.964415          62
 eccp_nl_fock                            2.003784      995328
 eccp                                    1.946955        2976
 redis_pw                                1.265138        4232
 lincom                                  1.123585        1496
 vhamil                                  0.998004         744
 fornl                                   0.816318           1
 pdssyex_zheevx                          0.743586         496
 soft_charge_sym                         0.730220          63
 pw_charge                               0.626094        2268
 projxyz                                 0.588900           8
 orth1                                   0.505443        1752
 fftext_mpi                              0.429709        2232
 redis_proj                              0.324892        7712
 dfftw_execute                           0.303994        2877
 w1_dscal                                0.225264         744
 map_gather                              0.124604        1085
 vnlac0                                  0.124150        2232
 eddiag                                  0.104458          31
 map_scatter                             0.102525        1085
 kinhamil                                0.080479         744
 map_backward                            0.079183        1020
 orthch                                  0.073774          63
 set_charge                              0.072618          63
 map_forward                             0.070465         898
 spher                                   0.069499           1
 setdij_                                 0.068539          71
 overl1                                  0.066282        1488
 depsum_sym                              0.066112          63
 overl                                   0.063048        1744
 fftwav_mpi                              0.048403       28944
 w1_dot                                  0.030613         744
 fftbas_plan_mpi                         0.027090         959
 rspher_all                              0.019957           4
 forloc                                  0.010032           1
 hamilt_local                            0.004209         744
 forhar                                  0.003357           1
 redis_pw_all                            0.000497          62
 brgrid                                  0.000146           1
 proj                                    0.000088           8
 fordep                                  0.000075           1
 redis_pw_over_bands                     0.000043          63
 set_rsgf_all                            0.000033          64
 ---------------------------------------------------------------
  summed up times    5878.38199901581     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           5878.381999           1
 fock_acc                             5662.792216        1488
 fft3d                                2948.089942     1804500
 fft3d_mpi                            2898.542197     1776515
 edwav                                2868.668651          62
 eddiag                               2834.887077          31
 fock_charge_mu                       1226.639896       53568
 vhamil_trace                          565.831704      857088
 racc0mu_hf                            298.972321       53568
 apply_gfac_exchange                   297.192383      857088
 rpromu_hf                             194.834810       53568
 calc_dllmm_trans                      139.588210      912384
 force_and_stress                      129.124375           1
 fftwav_mpi                             69.476266       28944
 fftwav                                 69.427863       28944
 m_sum                                  50.051890        1488
 vnlac0                                 32.519054        2232
 rpro1_hf                               32.514574       55296
 gemm                                   27.751736       53568
 w1_gather_glb                          26.269200        1488
 set_dd_paw                             24.605579          64
 overl_fock                             13.712363      857088
 proj1                                  10.236001         768
 apply_gfac                              5.033577       13824
 set_charge                              5.018396          63
 soft_charge_sym                         4.721167          63
 work_mul_crexp                          4.643168       53568
 phase                                   4.589566         777
 fftext_mpi                              3.343875        2232
 w1_copy                                 3.298621       28224
 hamilt_local                            2.185351         744
 eccp_nl_fock                            2.003784      995328
 eccp                                    1.946955        2976
 redis_pw                                1.265138        4232
 kinhamil                                1.183137         744
 lincom                                  1.123585        1496
 vhamil                                  0.998004         744
 fornl                                   0.865305           1
 pdssyex_zheevx                          0.743586         496
 orthch                                  0.735987          63
 fftbas_plan_mpi                         0.707862         959
 pw_charge                               0.626094        2268
 projxyz                                 0.588901           8
 orth1                                   0.505443        1752
 redis_proj                              0.324892        7712
 dfftw_execute                           0.303994        2877
 proj                                    0.264267           8
 redis_pw_over_bands                     0.255161          63
 redis_pw_all                            0.255118          62
 w1_dscal                                0.225264         744
 map_backward                            0.210845        1020
 depsum_sym                              0.169593          63
 map_forward                             0.165933         898
 map_gather                              0.124604        1085
 map_scatter                             0.102525        1085
 spher                                   0.069499           1
 setdij_                                 0.068539          71
 overl1                                  0.066282        1488
 overl                                   0.063048        1744
 w1_dot                                  0.030613         744
 rspher_all                              0.019957           4
 forloc                                  0.010032           1
 fordep                                  0.005064           1
 forhar                                  0.003357           1
 brgrid                                  0.000146           1
 set_rsgf_all                            0.000033          64
 ---------------------------------------------------------------
 
Profiling took   3.054478  1.229682  0.003857  0.003780 seconds
Profiling took   4.166495 seconds
