 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:04:27
 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=    0.0027 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (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 = 134400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4233
   dimension x,y,z NGX =    42 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    84 NGYF=   80 NGZF=  160
   support grid    NGXF=    84 NGYF=   80 NGZF=  160
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  14.33, 14.33, 15.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  28.66, 28.66, 30.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    41 NGY =   39 NGZ =   75
 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  = 1200.0 eV  88.20 Ry    9.39 a.u.  13.76 13.11 25.05*2*pi/ulx,y,z
   ENINI  = 1200.0     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  :     1200.00
  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  :     1200.00
  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:   18915
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   18926
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   18930
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   18943
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   18874
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   18938
 k-point  7 :   0.0000 0.3333 0.5000  plane waves:   18922
 k-point  8 :   0.3333 0.3333 0.5000  plane waves:   18926

 maximum and minimum number of plane-waves per node :     18943    18874

 maximum number of plane-waves:     18943
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   25
   IXMIN=  -14   IYMIN=  -13   IZMIN=  -25

 WARNING: aliasing errors must be expected set NGX to  56 to avoid them
 WARNING: aliasing errors must be expected set NGY to  54 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 102 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   4800.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4800.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4800.0
 Maximum index for augmentation-charges in exchange          949
 HFRCUT set to (new)   9.51601230761720     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node   157862. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      87293. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       4015. kBytes
   wavefun   :      22263. kBytes
 
     INWAV:  cpu time    0.3959: real time    0.3967
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 51
  (NGX  = 84   NGY  = 80   NGZ  =160)
  gives a total of  37179 points

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


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


 Maximum index for augmentation-charges          567 (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    0.0016


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


    POTLOK:  cpu time    0.0450: real time    0.0447
    SETDIJ:  cpu time    0.3759: real time    0.3864
    TRIAL :  cpu time  112.9008: real time  113.0294
    CORREC:  cpu time  112.8378: real time  112.8437
    CHARGE:  cpu time    0.0990: real time    0.1001
    --------------------------------------------
      LOOP:  cpu time  226.2656: real time  226.4136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169967E+03  (-0.1231859E+01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4107187 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.35119223
  -exchange      EXHF   =       670.39990901
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2637.34241400    -2640.11493182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.64723187
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -216.99674023 eV

  energy without entropy =     -216.99674023  energy(sigma->0) =     -216.99674023
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3869: real time    0.3863
    TRIAL :  cpu time  113.8777: real time  113.8736
    CORREC:  cpu time  112.6849: real time  112.6845
    CHARGE:  cpu time    0.1010: real time    0.1007
    --------------------------------------------
      LOOP:  cpu time  227.0945: real time  227.0909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1230652E+01  (-0.5400896E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4130315 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.50794371
  -exchange      EXHF   =       671.30478760
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2434.84543056    -2437.30386460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -904.94009445
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.22739193 eV

  energy without entropy =     -218.22739193  energy(sigma->0) =     -218.22739193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time  113.8037: real time  113.8026
    CORREC:  cpu time  112.7459: real time  112.7442
    CHARGE:  cpu time    0.0990: real time    0.0995
    --------------------------------------------
      LOOP:  cpu time  227.0775: real time  227.0766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5347190E+00  (-0.4499220E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4613718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.50218209
  -exchange      EXHF   =       672.32459638
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.96191698    -2599.43881663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.48191826
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.76211096 eV

  energy without entropy =     -218.76211096  energy(sigma->0) =     -218.76211096
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time  113.7777: real time  113.7794
    CORREC:  cpu time  112.7239: real time  112.7231
    CHARGE:  cpu time    0.1000: real time    0.1006
    --------------------------------------------
      LOOP:  cpu time  227.0335: real time  227.0347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4606436E+00  (-0.7547462E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4648083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.91932998
  -exchange      EXHF   =       675.35546121
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.46989900    -2600.08156331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.42151420
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.22275460 eV

  energy without entropy =     -219.22275460  energy(sigma->0) =     -219.22275460
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0417
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time  113.7797: real time  113.7787
    CORREC:  cpu time  112.7079: real time  112.7126
    CHARGE:  cpu time    0.0990: real time    0.0997
    --------------------------------------------
      LOOP:  cpu time  227.0145: real time  228.0915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7513251E-01  (-0.8435658E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4671698 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.88224497
  -exchange      EXHF   =       675.76768212
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2567.90624985    -2570.52608060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.93778619
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.29788711 eV

  energy without entropy =     -219.29788711  energy(sigma->0) =     -219.29788711
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time  113.8277: real time  114.1655
    CORREC:  cpu time  112.6829: real time  112.6885
    CHARGE:  cpu time    0.1000: real time    0.1002
    --------------------------------------------
      LOOP:  cpu time  227.0415: real time  227.3859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8460186E-01  (-0.1907176E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4703163 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.14313613
  -exchange      EXHF   =       676.11196208
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2572.48729314    -2575.10481843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.10808231
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38248897 eV

  energy without entropy =     -219.38248897  energy(sigma->0) =     -219.38248897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time  113.8177: real time  113.8233
    CORREC:  cpu time  112.7459: real time  112.7454
    CHARGE:  cpu time    0.1010: real time    0.1004
    --------------------------------------------
      LOOP:  cpu time  227.0945: real time  227.1010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911017E-01  (-0.2703722E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4715672 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.78660437
  -exchange      EXHF   =       676.50874800
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.77695475    -2600.40379873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.87119146
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40159914 eV

  energy without entropy =     -219.40159914  energy(sigma->0) =     -219.40159914
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3869: real time    0.3861
    TRIAL :  cpu time  113.7557: real time  113.7516
    CORREC:  cpu time  112.6589: real time  112.6538
    CHARGE:  cpu time    0.0990: real time    0.1001
    --------------------------------------------
      LOOP:  cpu time  226.9445: real time  226.9375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2705434E-01  (-0.5690451E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4723276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.04764820
  -exchange      EXHF   =       677.32041471
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.87954757    -2600.51708742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.43817281
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42865348 eV

  energy without entropy =     -219.42865348  energy(sigma->0) =     -219.42865348
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7847: real time  113.7836
    CORREC:  cpu time  112.6929: real time  112.6944
    CHARGE:  cpu time    0.1000: real time    0.1005
    --------------------------------------------
      LOOP:  cpu time  227.0085: real time  227.0101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5692600E-02  (-0.5798234E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4754262 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.18091058
  -exchange      EXHF   =       677.40084499
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.39057189    -2593.03101090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.38813416
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43434608 eV

  energy without entropy =     -219.43434608  energy(sigma->0) =     -219.43434608
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time  113.7757: real time  113.7657
    CORREC:  cpu time  112.7029: real time  112.7112
    CHARGE:  cpu time    0.1010: real time    0.1006
    --------------------------------------------
      LOOP:  cpu time  227.0105: real time  227.0096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5796683E-02  (-0.1545767E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4772193 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.87478316
  -exchange      EXHF   =       677.39166679
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.69680684    -2596.34435874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.68376717
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44014276 eV

  energy without entropy =     -219.44014276  energy(sigma->0) =     -219.44014276
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7567: real time  113.7497
    CORREC:  cpu time  112.7259: real time  112.7209
    CHARGE:  cpu time    0.1010: real time    0.1004
    --------------------------------------------
      LOOP:  cpu time  227.0125: real time  227.0015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543131E-02  (-0.1560012E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4790617 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79279634
  -exchange      EXHF   =       677.38674036
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.45379524    -2602.10516560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75855222
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44168589 eV

  energy without entropy =     -219.44168589  energy(sigma->0) =     -219.44168589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time  113.7907: real time  113.7840
    CORREC:  cpu time  112.6929: real time  112.6896
    CHARGE:  cpu time    0.1000: real time    0.0999
    --------------------------------------------
      LOOP:  cpu time  227.0135: real time  227.0053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560754E-02  (-0.6201456E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4795000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78314098
  -exchange      EXHF   =       677.40126423
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2603.11287528    -2605.76828190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78025594
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44324665 eV

  energy without entropy =     -219.44324665  energy(sigma->0) =     -219.44324665
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3849: real time    0.3859
    TRIAL :  cpu time  113.7467: real time  113.7434
    CORREC:  cpu time  112.7679: real time  112.7656
    CHARGE:  cpu time    0.0990: real time    0.0998
    --------------------------------------------
      LOOP:  cpu time  227.0445: real time  227.0411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6192234E-03  (-0.3681811E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4798819 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82122694
  -exchange      EXHF   =       677.41745451
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.41599414    -2604.07264242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75773782
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44386587 eV

  energy without entropy =     -219.44386587  energy(sigma->0) =     -219.44386587
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time  113.7277: real time  113.7251
    CORREC:  cpu time  112.7039: real time  112.7021
    CHARGE:  cpu time    0.1000: real time    0.0997
    --------------------------------------------
      LOOP:  cpu time  226.9625: real time  226.9588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3681822E-03  (-0.3059760E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4808415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.88428239
  -exchange      EXHF   =       677.43292311
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.34000094    -2602.99804566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70912272
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44423405 eV

  energy without entropy =     -219.44423405  energy(sigma->0) =     -219.44423405
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0430: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7907: real time  113.7950
    CORREC:  cpu time  112.6859: real time  112.6843
    CHARGE:  cpu time    0.0990: real time    0.1002
    --------------------------------------------
      LOOP:  cpu time  227.0065: real time  227.0115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3060113E-03  (-0.1455249E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4814694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.93198282
  -exchange      EXHF   =       677.43990272
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2603.76227168    -2606.42300367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66602065
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44454007 eV

  energy without entropy =     -219.44454007  energy(sigma->0) =     -219.44454007
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7777: real time  113.7721
    CORREC:  cpu time  112.6949: real time  112.6928
    CHARGE:  cpu time    0.1000: real time    0.1006
    --------------------------------------------
      LOOP:  cpu time  227.0045: real time  226.9973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455915E-03  (-0.1432229E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4819085 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.91666795
  -exchange      EXHF   =       677.43540186
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2606.74666499    -2609.40907393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67530330
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44468566 eV

  energy without entropy =     -219.44468566  energy(sigma->0) =     -219.44468566
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0417
    SETDIJ:  cpu time    0.3849: real time    0.3858
    TRIAL :  cpu time  113.7927: real time  113.7889
    CORREC:  cpu time  112.6929: real time  112.6856
    CHARGE:  cpu time    0.1010: real time    0.1000
    --------------------------------------------
      LOOP:  cpu time  227.0155: real time  227.0062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432073E-03  (-0.9818390E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4823956 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.84601722
  -exchange      EXHF   =       677.42317018
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2608.13699515    -2610.80069613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73257351
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44482886 eV

  energy without entropy =     -219.44482886  energy(sigma->0) =     -219.44482886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.8697: real time  113.8623
    CORREC:  cpu time  112.6989: real time  112.6992
    CHARGE:  cpu time    0.1000: real time    0.1002
    --------------------------------------------
      LOOP:  cpu time  227.0995: real time  227.0946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9817209E-04  (-0.7614179E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4831984 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79851842
  -exchange      EXHF   =       677.41510543
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2609.11470433    -2611.77968961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77082144
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44492704 eV

  energy without entropy =     -219.44492704  energy(sigma->0) =     -219.44492704
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0417
    SETDIJ:  cpu time    0.3879: real time    0.3862
    TRIAL :  cpu time  113.8357: real time  113.8288
    CORREC:  cpu time  112.6659: real time  112.6598
    CHARGE:  cpu time    0.0990: real time    0.1003
    --------------------------------------------
      LOOP:  cpu time  227.0315: real time  227.9649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7614524E-04  (-0.7281413E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4841984 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78656348
  -exchange      EXHF   =       677.41189022
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2611.29276491    -2613.95963071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77775679
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44500318 eV

  energy without entropy =     -219.44500318  energy(sigma->0) =     -219.44500318
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0419
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7897: real time  113.7947
    CORREC:  cpu time  112.7069: real time  112.7050
    CHARGE:  cpu time    0.1000: real time    0.1003
    --------------------------------------------
      LOOP:  cpu time  227.0275: real time  227.3792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7283289E-04  (-0.4905431E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4849332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78883343
  -exchange      EXHF   =       677.41049788
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2613.94506384    -2616.61418302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77191395
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44507601 eV

  energy without entropy =     -219.44507601  energy(sigma->0) =     -219.44507601
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7477: real time  113.7504
    CORREC:  cpu time  112.7279: real time  112.7292
    CHARGE:  cpu time    0.1000: real time    0.1002
    --------------------------------------------
      LOOP:  cpu time  227.0055: real time  227.0116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4905330E-04  (-0.4221405E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4855478 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78604907
  -exchange      EXHF   =       677.40821264
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.15863615    -2618.82935473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77086272
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44512507 eV

  energy without entropy =     -219.44512507  energy(sigma->0) =     -219.44512507
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time  113.8147: real time  113.8101
    CORREC:  cpu time  112.6879: real time  112.6846
    CHARGE:  cpu time    0.1000: real time    0.1001
    --------------------------------------------
      LOOP:  cpu time  227.0315: real time  227.0266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4220257E-04  (-0.3325337E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4859808 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76934920
  -exchange      EXHF   =       677.40314220
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2618.53419282    -2621.20618652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78125925
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44516727 eV

  energy without entropy =     -219.44516727  energy(sigma->0) =     -219.44516727
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3869: real time    0.3859
    TRIAL :  cpu time  113.8407: real time  113.8440
    CORREC:  cpu time  112.6879: real time  112.6870
    CHARGE:  cpu time    0.1010: real time    0.1007
    --------------------------------------------
      LOOP:  cpu time  227.0605: real time  227.0633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3328435E-04  (-0.2337053E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4863155 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74903751
  -exchange      EXHF   =       677.39776561
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2620.42080270    -2623.09365537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79536867
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44520055 eV

  energy without entropy =     -219.44520055  energy(sigma->0) =     -219.44520055
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3849: real time    0.3859
    TRIAL :  cpu time  113.7507: real time  113.7433
    CORREC:  cpu time  112.7679: real time  112.7677
    CHARGE:  cpu time    0.1000: real time    0.1001
    --------------------------------------------
      LOOP:  cpu time  227.0475: real time  227.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2339959E-04  (-0.1775086E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4866758 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.73956527
  -exchange      EXHF   =       677.39459219
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2621.96262121    -2624.63611858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.80104618
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44522395 eV

  energy without entropy =     -219.44522395  energy(sigma->0) =     -219.44522395
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0416
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7497: real time  113.7495
    CORREC:  cpu time  112.6919: real time  112.6896
    CHARGE:  cpu time    0.1000: real time    0.1006
    --------------------------------------------
      LOOP:  cpu time  226.9705: real time  228.0423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775222E-04  (-0.1213445E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4869454 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74556653
  -exchange      EXHF   =       677.39402616
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2623.71977095    -2626.39395635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79380860
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44524171 eV

  energy without entropy =     -219.44524171  energy(sigma->0) =     -219.44524171
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3861
    TRIAL :  cpu time  113.8177: real time  113.8148
    CORREC:  cpu time  112.6889: real time  112.6873
    CHARGE:  cpu time    0.0990: real time    0.1003
    --------------------------------------------
      LOOP:  cpu time  227.0375: real time  227.0343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213109E-04  (-0.8912227E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4871799 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75793261
  -exchange      EXHF   =       677.39521082
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2624.93024755    -2627.60492285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78214942
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44525384 eV

  energy without entropy =     -219.44525384  energy(sigma->0) =     -219.44525384
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3865
    TRIAL :  cpu time  113.8147: real time  113.8090
    CORREC:  cpu time  112.6419: real time  112.6470
    CHARGE:  cpu time    0.1000: real time    0.1003
    --------------------------------------------
      LOOP:  cpu time  226.9875: real time  226.9887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8904006E-05  (-0.6346439E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77139959
  -exchange      EXHF   =       677.39679706
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2626.13544267    -2628.81050897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76988657
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44526274 eV

  energy without entropy =     -219.44526274  energy(sigma->0) =     -219.44526274
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3869: real time    0.3858
    TRIAL :  cpu time  113.7767: real time  113.7762
    CORREC:  cpu time  112.6949: real time  112.6951
    CHARGE:  cpu time    0.0990: real time    0.1000
    --------------------------------------------
      LOOP:  cpu time  227.0015: real time  227.0030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6326453E-05  (-0.4195104E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873849 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77949806
  -exchange      EXHF   =       677.39782638
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.03555677    -2629.71081242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76263441
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44526907 eV

  energy without entropy =     -219.44526907  energy(sigma->0) =     -219.44526907
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3860
    TRIAL :  cpu time  113.7757: real time  114.0811
    CORREC:  cpu time  112.6589: real time  112.6736
    CHARGE:  cpu time    0.1000: real time    0.0999
    --------------------------------------------
      LOOP:  cpu time  226.9665: real time  227.2866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4179933E-05  (-0.3082900E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874364 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78178767
  -exchange      EXHF   =       677.39820764
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.49000483    -2630.16526777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76072295
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44527325 eV

  energy without entropy =     -219.44527325  energy(sigma->0) =     -219.44527325
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.7847: real time  113.7884
    CORREC:  cpu time  112.7119: real time  112.7112
    CHARGE:  cpu time    0.1010: real time    0.1002
    --------------------------------------------
      LOOP:  cpu time  227.0275: real time  227.0317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3074327E-05  (-0.2205091E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78227164
  -exchange      EXHF   =       677.39821769
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.96808299    -2630.64333782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76026021
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44527632 eV

  energy without entropy =     -219.44527632  energy(sigma->0) =     -219.44527632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3858
    TRIAL :  cpu time  113.8267: real time  113.8260
    CORREC:  cpu time  112.6169: real time  112.6181
    CHARGE:  cpu time    0.1010: real time    0.1002
    --------------------------------------------
      LOOP:  cpu time  226.9745: real time  226.9759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196110E-05  (-0.1991594E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875361 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78282476
  -exchange      EXHF   =       677.39813922
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.50697477    -2631.18223853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75962189
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44527852 eV

  energy without entropy =     -219.44527852  energy(sigma->0) =     -219.44527852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3839: real time    0.3858
    TRIAL :  cpu time  113.8357: real time  113.8355
    CORREC:  cpu time  112.6359: real time  112.6418
    CHARGE:  cpu time    0.1010: real time    0.1004
    --------------------------------------------
      LOOP:  cpu time  226.9995: real time  227.0094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1984938E-05  (-0.1062918E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875146 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78353527
  -exchange      EXHF   =       677.39815526
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2629.01323496    -2631.68847249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75895564
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44528050 eV

  energy without entropy =     -219.44528050  energy(sigma->0) =     -219.44528050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0418
    SETDIJ:  cpu time    0.3859: real time    0.3859
    TRIAL :  cpu time  113.7287: real time  113.7295
    CORREC:  cpu time  112.6799: real time  112.6826
    CHARGE:  cpu time    0.1000: real time    0.1006
    --------------------------------------------
      LOOP:  cpu time  226.9385: real time  226.9443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060940E-05  (-0.7356938E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78334185
  -exchange      EXHF   =       677.39827337
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.89138153    -2631.56655756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75932972
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44528156 eV

  energy without entropy =     -219.44528156  energy(sigma->0) =     -219.44528156
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0418
    SETDIJ:  cpu time    0.3849: real time    0.3858
    TRIAL :  cpu time  113.7767: real time  113.7725
    CORREC:  cpu time  112.6839: real time  112.6803
    CHARGE:  cpu time    0.0670: real time    0.0683
    --------------------------------------------
      LOOP:  cpu time  226.9565: real time  227.2091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7309552E-06  (-0.9320728E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874948 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78345429
  -exchange      EXHF   =       677.39831428
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.95074439    -2631.62588241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75929694
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44528230 eV

  energy without entropy =     -219.44528230  energy(sigma->0) =     -219.44528230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5063


 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 -86.8770       2 -86.8770       3 -86.8770       4 -86.8770       5 -79.4187
       6 -79.4187       7 -79.4187       8 -79.4187       9 -20.6495      10 -20.6495
      11 -20.6495      12 -20.6495      13 -17.8600      14 -17.8600      15 -17.8600
      16 -17.8600      17 -18.0571      18 -18.0571      19 -18.0571      20 -18.0571
      21 -17.9976      22 -17.9976      23 -17.9976      24 -17.9976
 
 
 
 E-fermi :  -7.7125     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2610      2.00000
      2     -33.2052      2.00000
      3     -32.4847      2.00000
      4     -32.4399      2.00000
      5     -21.4018      2.00000
      6     -21.2117      2.00000
      7     -21.0181      2.00000
      8     -20.7534      2.00000
      9     -15.7418      2.00000
     10     -15.4443      2.00000
     11     -14.5120      2.00000
     12     -14.5081      2.00000
     13     -13.4516      2.00000
     14     -13.3718      2.00000
     15     -12.7647      2.00000
     16     -12.6936      2.00000
     17     -12.6291      2.00000
     18     -12.3260      2.00000
     19     -11.9292      2.00000
     20     -11.7012      2.00000
     21     -10.0378      2.00000
     22      -9.9232      2.00000
     23      -9.2631      2.00000
     24      -8.9868      2.00000
     25      -8.7487      2.00000
     26      -8.1687      2.00000
     27      -8.0681      2.00000
     28      -7.9679      2.00000
     29       8.0440      0.00000
     30       8.3244      0.00000
     31       8.9526      0.00000
     32       9.4554      0.00000
     33      10.5459      0.00000
     34      11.8906      0.00000
     35      12.3026      0.00000
     36      12.3427      0.00000
     37      12.3831      0.00000
     38      13.0584      0.00000
     39      13.5875      0.00000
     40      13.7846      0.00000
     41      13.8627      0.00000
     42      14.5405      0.00000
     43      14.5534      0.00000
     44      14.8194      0.00000
     45      15.4988      0.00000
     46      15.4899      0.00000
     47      15.5755      0.00000
     48      15.7196      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2343      2.00000
      2     -33.2061      2.00000
      3     -32.4734      2.00000
      4     -32.4514      2.00000
      5     -21.3651      2.00000
      6     -21.2702      2.00000
      7     -21.1665      2.00000
      8     -21.0508      2.00000
      9     -15.6321      2.00000
     10     -15.4870      2.00000
     11     -14.3579      2.00000
     12     -14.1828      2.00000
     13     -13.5317      2.00000
     14     -13.3687      2.00000
     15     -13.1653      2.00000
     16     -12.7484      2.00000
     17     -12.3578      2.00000
     18     -12.0737      2.00000
     19     -11.9791      2.00000
     20     -11.9160      2.00000
     21     -10.0205      2.00000
     22      -9.9344      2.00000
     23      -8.8159      2.00000
     24      -8.6679      2.00000
     25      -8.6387      2.00000
     26      -8.1940      2.00000
     27      -8.0806      2.00000
     28      -7.9410      2.00000
     29       7.7229      0.00000
     30       8.3979      0.00000
     31       8.8240      0.00000
     32       9.7284      0.00000
     33      10.0306      0.00000
     34      10.6108      0.00000
     35      11.0573      0.00000
     36      12.1696      0.00000
     37      12.2674      0.00000
     38      12.3957      0.00000
     39      13.3873      0.00000
     40      13.7547      0.00000
     41      14.4927      0.00000
     42      14.7040      0.00000
     43      14.7944      0.00000
     44      14.9753      0.00000
     45      15.2115      0.00000
     46      15.5610      0.00000
     47      16.2542      0.00000
     48      16.5374      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0625      2.00000
      2     -33.0271      2.00000
      3     -32.6666      2.00000
      4     -32.6521      2.00000
      5     -21.2145      2.00000
      6     -21.1619      2.00000
      7     -21.0765      2.00000
      8     -20.8886      2.00000
      9     -15.4981      2.00000
     10     -15.2157      2.00000
     11     -14.8967      2.00000
     12     -14.7991      2.00000
     13     -13.3276      2.00000
     14     -13.3111      2.00000
     15     -12.7773      2.00000
     16     -12.7502      2.00000
     17     -12.5337      2.00000
     18     -12.3860      2.00000
     19     -11.8169      2.00000
     20     -11.6999      2.00000
     21     -10.1956      2.00000
     22      -9.7228      2.00000
     23      -9.6703      2.00000
     24      -9.0730      2.00000
     25      -8.5164      2.00000
     26      -8.5044      2.00000
     27      -8.1841      2.00000
     28      -7.8778      2.00000
     29       8.8614      0.00000
     30       9.5553      0.00000
     31       9.5718      0.00000
     32      10.4830      0.00000
     33      11.0293      0.00000
     34      11.2926      0.00000
     35      11.5843      0.00000
     36      12.2532      0.00000
     37      12.6003      0.00000
     38      12.7385      0.00000
     39      13.1494      0.00000
     40      13.6440      0.00000
     41      13.7770      0.00000
     42      14.0538      0.00000
     43      14.3358      0.00000
     44      14.5798      0.00000
     45      14.9627      0.00000
     46      16.0218      0.00000
     47      16.0848      0.00000
     48      16.1603      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -33.0435      2.00000
      2     -33.0257      2.00000
      3     -32.6591      2.00000
      4     -32.6519      2.00000
      5     -21.2562      2.00000
      6     -21.2477      2.00000
      7     -21.2085      2.00000
      8     -21.0914      2.00000
      9     -15.3379      2.00000
     10     -15.2257      2.00000
     11     -14.6286      2.00000
     12     -14.6130      2.00000
     13     -13.4518      2.00000
     14     -13.3897      2.00000
     15     -13.2181      2.00000
     16     -12.8843      2.00000
     17     -12.2662      2.00000
     18     -12.1425      2.00000
     19     -11.9021      2.00000
     20     -11.8693      2.00000
     21      -9.9181      2.00000
     22      -9.7514      2.00000
     23      -9.2325      2.00000
     24      -9.0522      2.00000
     25      -8.4097      2.00000
     26      -8.2968      2.00000
     27      -8.1391      2.00000
     28      -7.9028      2.00000
     29       8.7860      0.00000
     30       9.4245      0.00000
     31       9.5910      0.00000
     32      10.2118      0.00000
     33      10.5557      0.00000
     34      10.7734      0.00000
     35      10.8099      0.00000
     36      11.3968      0.00000
     37      12.3204      0.00000
     38      12.5006      0.00000
     39      12.9986      0.00000
     40      13.4997      0.00000
     41      13.9669      0.00000
     42      14.4895      0.00000
     43      14.7758      0.00000
     44      15.0158      0.00000
     45      15.5920      0.00000
     46      16.1995      0.00000
     47      16.3830      0.00000
     48      16.6418      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2339      2.00000
      2     -33.2339      2.00000
      3     -32.4615      2.00000
      4     -32.4615      2.00000
      5     -21.3381      2.00000
      6     -21.3381      2.00000
      7     -20.8538      2.00000
      8     -20.8538      2.00000
      9     -15.6078      2.00000
     10     -15.6078      2.00000
     11     -14.4956      2.00000
     12     -14.4956      2.00000
     13     -13.3986      2.00000
     14     -13.3986      2.00000
     15     -12.7860      2.00000
     16     -12.7860      2.00000
     17     -12.4302      2.00000
     18     -12.4302      2.00000
     19     -11.8351      2.00000
     20     -11.8351      2.00000
     21      -9.9691      2.00000
     22      -9.9691      2.00000
     23      -9.1547      2.00000
     24      -9.1547      2.00000
     25      -8.4231      2.00000
     26      -8.4231      2.00000
     27      -8.0216      2.00000
     28      -8.0216      2.00000
     29       8.2266      0.00000
     30       8.2266      0.00000
     31       9.2309      0.00000
     32       9.2309      0.00000
     33      11.0673      0.00000
     34      11.0673      0.00000
     35      12.3747      0.00000
     36      12.3747      0.00000
     37      12.7766      0.00000
     38      12.7766      0.00000
     39      13.3769      0.00000
     40      13.3769      0.00000
     41      13.9445      0.00000
     42      13.9445      0.00000
     43      14.1034      0.00000
     44      14.1034      0.00000
     45      16.0493      0.00000
     46      16.0613      0.00000
     47      16.3462      0.00000
     48      16.3485      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -33.2204      2.00000
      2     -33.2204      2.00000
      3     -32.4622      2.00000
      4     -32.4622      2.00000
      5     -21.3312      2.00000
      6     -21.3312      2.00000
      7     -21.0948      2.00000
      8     -21.0948      2.00000
      9     -15.5646      2.00000
     10     -15.5646      2.00000
     11     -14.2629      2.00000
     12     -14.2629      2.00000
     13     -13.4877      2.00000
     14     -13.4877      2.00000
     15     -12.9297      2.00000
     16     -12.9297      2.00000
     17     -12.2364      2.00000
     18     -12.2364      2.00000
     19     -11.9271      2.00000
     20     -11.9271      2.00000
     21      -9.9707      2.00000
     22      -9.9707      2.00000
     23      -8.7638      2.00000
     24      -8.7638      2.00000
     25      -8.4015      2.00000
     26      -8.4015      2.00000
     27      -8.0055      2.00000
     28      -8.0055      2.00000
     29       8.2539      0.00000
     30       8.2539      0.00000
     31       8.9707      0.00000
     32       8.9707      0.00000
     33      10.2266      0.00000
     34      10.2266      0.00000
     35      11.7959      0.00000
     36      11.7959      0.00000
     37      12.3331      0.00000
     38      12.3331      0.00000
     39      13.6094      0.00000
     40      13.6094      0.00000
     41      14.5039      0.00000
     42      14.5039      0.00000
     43      14.6287      0.00000
     44      14.6287      0.00000
     45      15.1705      0.00000
     46      15.1706      0.00000
     47      16.5585      0.00000
     48      16.5867      0.00000

 k-point     7 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0453      2.00000
      2     -33.0453      2.00000
      3     -32.6588      2.00000
      4     -32.6588      2.00000
      5     -21.2063      2.00000
      6     -21.2063      2.00000
      7     -20.9647      2.00000
      8     -20.9647      2.00000
      9     -15.3719      2.00000
     10     -15.3719      2.00000
     11     -14.8344      2.00000
     12     -14.8344      2.00000
     13     -13.3359      2.00000
     14     -13.3359      2.00000
     15     -12.7333      2.00000
     16     -12.7333      2.00000
     17     -12.4516      2.00000
     18     -12.4516      2.00000
     19     -11.7828      2.00000
     20     -11.7828      2.00000
     21     -10.0365      2.00000
     22     -10.0365      2.00000
     23      -9.3155      2.00000
     24      -9.3155      2.00000
     25      -8.5298      2.00000
     26      -8.5298      2.00000
     27      -7.9855      2.00000
     28      -7.9855      2.00000
     29       9.2114      0.00000
     30       9.2114      0.00000
     31      10.1258      0.00000
     32      10.1258      0.00000
     33      11.0209      0.00000
     34      11.0209      0.00000
     35      11.8821      0.00000
     36      11.8821      0.00000
     37      12.4963      0.00000
     38      12.4963      0.00000
     39      13.1755      0.00000
     40      13.1755      0.00000
     41      14.1097      0.00000
     42      14.1097      0.00000
     43      14.6337      0.00000
     44      14.6337      0.00000
     45      15.3810      0.00000
     46      15.3810      0.00000
     47      16.2249      0.00000
     48      16.2379      0.00000

 k-point     8 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -33.0347      2.00000
      2     -33.0347      2.00000
      3     -32.6554      2.00000
      4     -32.6554      2.00000
      5     -21.2597      2.00000
      6     -21.2597      2.00000
      7     -21.1427      2.00000
      8     -21.1427      2.00000
      9     -15.2653      2.00000
     10     -15.2653      2.00000
     11     -14.6458      2.00000
     12     -14.6458      2.00000
     13     -13.3890      2.00000
     14     -13.3890      2.00000
     15     -13.0929      2.00000
     16     -13.0929      2.00000
     17     -12.1774      2.00000
     18     -12.1774      2.00000
     19     -11.9010      2.00000
     20     -11.9010      2.00000
     21      -9.8348      2.00000
     22      -9.8348      2.00000
     23      -9.1464      2.00000
     24      -9.1464      2.00000
     25      -8.3331      2.00000
     26      -8.3331      2.00000
     27      -8.0297      2.00000
     28      -8.0297      2.00000
     29       9.1907      0.00000
     30       9.1907      0.00000
     31      10.0087      0.00000
     32      10.0087      0.00000
     33      10.3749      0.00000
     34      10.3749      0.00000
     35      11.1145      0.00000
     36      11.1145      0.00000
     37      12.3136      0.00000
     38      12.3136      0.00000
     39      12.9832      0.00000
     40      12.9832      0.00000
     41      14.7367      0.00000
     42      14.7367      0.00000
     43      15.2092      0.00000
     44      15.2092      0.00000
     45      15.5746      0.00000
     46      15.5746      0.00000
     47      16.3642      0.00000
     48      16.3641      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  -3.704  -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  -1.294   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
  1.349   0.077   0.203   0.018  -0.048  -0.116   0.000  -0.001  -0.002  -0.000  -0.000  -0.000   0.001  -0.002   0.003  -0.006
  0.077   0.005   0.010   0.003  -0.008  -0.018   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.203   0.010   0.052  -0.017   0.041   0.089  -0.001   0.003   0.007  -0.000   0.001   0.003  -0.001  -0.000  -0.002   0.005
  0.018   0.003  -0.017   1.136   0.007   0.020   0.053  -0.001   0.000   0.016  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.048  -0.008   0.041   0.007   1.075  -0.141  -0.001   0.054  -0.002  -0.000   0.017   0.000  -0.009   0.007   0.000  -0.016
 -0.116  -0.018   0.089   0.020  -0.141   0.864   0.000  -0.002   0.051  -0.000   0.000   0.018  -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  -0.001   0.007   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   0.016  -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   0.017   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.003  -0.000   0.000   0.018  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001   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  -0.002   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   0.005  -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  -0.001   0.005   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  -0.004   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    0.0120: real time    0.0123
    FORHF :  cpu time  155.7983: real time  155.7972
    FORNL :  cpu time    1.0098: real time    1.0105
    FORCOR:  cpu time    0.4269: real time    0.4251
    OFIELD:  cpu time    0.0000: real time    0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1200.00
  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   0.734E+01 -.133E+01 0.301E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.734E+01 0.133E+01 0.301E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.734E+01 -.133E+01 -.301E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.734E+01 0.133E+01 -.301E+01
   -.832E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.281E+02 0.479E+01
   0.832E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.281E+02 0.479E+01
   0.832E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.281E+02 -.479E+01
   -.832E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.281E+02 -.479E+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   0.401E-01 -.472E+01 0.419E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.401E-01 0.472E+01 0.419E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.401E-01 -.472E+01 -.419E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.401E-01 0.472E+01 -.419E+01
 -----------------------------------------------------------------------------------------------
   -.173E-03 -.256E-04 -.245E-03   0.284E-13 -.284E-13 0.355E-13   -.887E-14 -.888E-15 0.000E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.554902     -1.026194     -1.311090
      1.53639      2.28621      5.36903         0.554902      1.026194     -1.311090
      3.97279      0.03434      3.49807         0.554902     -1.026194      1.311090
      3.33641      4.60676      7.93162        -0.554902      1.026194      1.311090
      2.16840      2.20452      1.52603         6.218293     -4.335635      0.398601
      0.26800      2.43658      5.95958        -6.218293      4.335635      0.398601
      2.70440      4.52507      2.90752        -6.218293     -4.335635     -0.398601
      4.60480      0.11603      7.34107         6.218293      4.335635     -0.398601
      2.40716      3.03203      2.05362        -0.717505     -1.971654     -1.331993
      0.02924      1.60907      6.48717         0.717505      1.971654     -1.331993
      2.46564      0.71148      2.37993         0.717505     -1.971654      1.331993
      4.84356      3.92962      6.81348        -0.717505      1.971654      1.331993
      0.73287      1.45081      0.35202        -0.096209      0.310966      0.210084
      1.70353      3.19029      4.78557         0.096209     -0.310966      0.210084
      4.13993      3.77136      4.08153         0.096209      0.310966     -0.210084
      3.16927      0.86974      8.51508        -0.096209     -0.310966     -0.210084
      0.14082      2.42126      1.66879        -0.624482      0.344435      0.455251
      2.29558      2.21984      6.10234         0.624482     -0.344435      0.455251
      4.73198      0.10071      2.76476         0.624482      0.344435     -0.455251
      2.57722      4.54039      7.19831        -0.624482     -0.344435     -0.455251
      0.89513      3.16894      0.24385        -0.194310      0.510484      0.000012
      1.54127      1.47216      4.67739         0.194310     -0.510484      0.000012
      3.97767      0.84839      4.18970         0.194310      0.510484     -0.000012
      3.33153      3.79271      8.62325        -0.194310     -0.510484     -0.000012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000173     -0.000026     -0.000245


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.44528230 eV

  energy  without entropy=     -219.44528230  energy(sigma->0) =     -219.44528230
 


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


    POTLOK:  cpu time    0.4299: real time    0.4299


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


     LOOP+:  cpu time 7876.8445: real time 7881.3374
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   159062. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      87293. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       5215. kBytes
   wavefun   :      22263. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7880.345
                            User time (sec):     7874.360
                          System time (sec):        5.985
                         Elapsed time (sec):     7884.922
  
                   Maximum memory used (kb):      291584.
                   Average memory used (kb):           0.
  
                          Minor page faults:       142249
                          Major page faults:            0
                 Voluntary context switches:        16318
 
 PROFILE, used timers:     172
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         7884.928367                                1   1
    2      rspher_all                            0.004406                              1   2
    3      brgrid                                0.000148                              1   2
    4      fft3d_mpi                             0.906685                            900   2
    5        fftbas_plan_mpi                       0.812654                          900   3
    6          dfftw_execute                         0.364398                       2700   4
    7          map_backward                          0.186497                        828   4
    8            map_gather                            0.055893                      414   5
    9            map_scatter                           0.053044                      414   5
   10          map_forward                           0.232150                        972   4
   11            map_gather                            0.068461                      555   5
   12            map_scatter                           0.063085                      555   5
   13      spher                                 0.078517                              1   2
   14      phase                                 0.057410                              9   2
   15      setdij_                               0.083066                             70   2
   16      proj                                  0.355344                              8   2
   17        proj1                                 0.355250                           24   3
   18      orthch                                0.036038                              1   2
   19        overl                                 0.000250                            8   3
   20        redis_proj                            0.003246                           24   3
   21        redis_pw                              0.021358                           16   3
   22        orth1                                 0.005114                           16   3
   23        lincom                                0.004604                            8   3
   24      redis_pw_over_bands                   0.000001                              1   2
   25      set_charge                            6.903269                             69   2
   26        soft_charge_sym                       6.526625                           69   3
   27          w1_copy                               0.110741                       1104   4
   28          fftwav_mpi                            2.014823                       1104   4
   29            fftwav                                2.013734                     1104   5
   30              fft3d                                 1.678980                   1104   6
   31          pw_charge                             0.885633                       2484   4
   32          fft3d_mpi                             2.439121                       1449   4
   33            fft3d                                 2.349640                     1380   5
   34            fftbas_plan_mpi                       0.049659                       69   5
   35              dfftw_execute                         0.020532                    207   6
   36              map_backward                          0.026941                    138   6
   37                map_gather                            0.012949                  138   7
   38                map_scatter                           0.001874                  138   7
   39        depsum_sym                            0.200080                           69   3
   40          w1_copy                               0.127717                       1656   4
   41        fft3d_mpi                             0.070539                           69   3
   42          fftbas_plan_mpi                       0.067273                         69   4
   43            dfftw_execute                         0.027908                      207   5
   44            map_backward                          0.036576                      138   5
   45              map_gather                            0.007238                     69   6
   46              map_scatter                           0.009391                     69   6
   47      set_dd_paw                           26.542263                             69   2
   48        set_rsgf_all                          0.000030                           69   3
   49      edwav                              3870.103675                             68   2
   50        phase                                 3.650462                          544   3
   51        fock_acc                           3817.702771                          816   3
   52          w1_gather_glb                        16.686430                        816   4
   53            w1_copy                               0.165168                      816   5
   54            fftwav_mpi                            1.746412                      816   5
   55              fftwav                                1.745584                    816   6
   56                fft3d                                 1.194119                  816   7
   57          w1_copy                               1.604850                      13056   4
   58          fftwav_mpi                           36.232730                      13056   4
   59            fftwav                               36.206641                    13056   5
   60              fft3d                                28.173371                  13056   6
   61          fock_charge_mu                      804.928206                      29376   4
   62            racc0mu_hf                          225.402949                    29376   5
   63          fft3d_mpi                          1884.630762                     956352   4
   64            fft3d                              1882.804961                   956352   5
   65          apply_gfac_exchange                 218.263329                     470016   4
   66          vhamil_trace                        413.623154                     470016   4
   67          rpromu_hf                           150.253892                      29376   4
   68          calc_dllmm_trans                     61.951965                     470016   4
   69          overl_fock                            7.851130                     470016   4
   70          m_sum                                55.697677                        816   4
   71          overl1                                0.032155                        816   4
   72          vnlac0                               16.174275                        816   4
   73            gemm                                 13.888300                    19584   5
   74            work_mul_crexp                        2.228330                    19584   5
   75          fftext_mpi                            1.493909                        816   4
   76            fft3d_mpi                             1.243847                      816   5
   77              fft3d                                 1.242258                    816   6
   78        overl                                 0.042203                         1360   3
   79        redis_proj                            0.313896                         6800   3
   80        redis_pw                              1.505147                         4080   3
   81        fftwav_mpi                            3.797786                         1632   3
   82          fftwav                                3.794894                       1632   4
   83            fft3d                                 2.683432                     1632   5
   84        hamilt_local                          2.610578                          816   3
   85          vhamil                                1.031093                        816   4
   86          kinhamil                              1.573589                        816   4
   87            fftext_mpi                            1.518155                      816   5
   88              fft3d_mpi                             1.397934                    816   6
   89                fft3d                                 1.396302                  816   7
   90        orth1                                 0.223020                          816   3
   91        vnlac0                               16.052659                          816   3
   92          gemm                                 13.712919                      19584   4
   93          work_mul_crexp                        2.284559                      19584   4
   94        proj1                                14.576490                          816   3
   95        eccp                                  2.323167                         2448   3
   96        w1_dscal                              0.320856                          816   3
   97        pdssyex_zheevx                        0.834580                          544   3
   98        lincom                                1.098178                         1088   3
   99        orthch                                0.895253                           68   3
  100          overl                                 0.017568                        544   4
  101          redis_proj                            0.066041                       1632   4
  102          orth1                                 0.414189                       1088   4
  103          lincom                                0.314550                        544   4
  104        redis_pw_over_bands                   0.337257                           68   3
  105          redis_pw_all                          0.337215                         68   4
  106            redis_pw                              0.336527                      544   5
  107      eddiag                             3811.786541                             34   2
  108        phase                                 1.875097                          272   3
  109        fock_acc                           3807.952546                          816   3
  110          w1_gather_glb                        16.562935                        816   4
  111            w1_copy                               0.177839                      816   5
  112            fftwav_mpi                            1.812578                      816   5
  113              fftwav                                1.811620                    816   6
  114                fft3d                                 1.129850                  816   7
  115          w1_copy                               1.461602                      13056   4
  116          fftwav_mpi                           32.074712                      13056   4
  117            fftwav                               32.052449                    13056   5
  118              fft3d                                24.861267                  13056   6
  119          fock_charge_mu                      839.007852                      29376   4
  120            racc0mu_hf                          244.204570                    29376   5
  121          fft3d_mpi                          1865.836917                     956352   4
  122            fft3d                              1864.036942                   956352   5
  123          apply_gfac_exchange                 216.558598                     470016   4
  124          vhamil_trace                        407.286875                     470016   4
  125          rpromu_hf                           141.234468                      29376   4
  126          calc_dllmm_trans                     62.243764                     470016   4
  127          overl_fock                            7.730683                     470016   4
  128          m_sum                                55.792272                        816   4
  129          overl1                                0.032840                        816   4
  130          vnlac0                               16.041983                        816   4
  131            gemm                                 13.771849                    19584   5
  132            work_mul_crexp                        2.212802                    19584   5
  133          fftext_mpi                            1.417498                        816   4
  134            fft3d_mpi                             1.198372                      816   5
  135              fft3d                                 1.196924                    816   6
  136        fftwav_mpi                            1.485936                          816   3
  137          fftwav                                1.485256                        816   4
  138            fft3d                                 1.266933                      816   5
  139        eccp                                  0.288230                          816   3
  140        w1_dot                                0.040965                          816   3
  141      force_and_stress                    157.248305                              1   2
  142        forloc                                0.012333                            1   3
  143        rspher_all                            0.019482                            3   3
  144        phase                                 0.057353                            8   3
  145        projxyz                               0.675208                            8   3
  146          phase                                 0.000004                          8   4
  147        w1_copy                               0.041227                          408   3
  148        fftwav_mpi                            1.005540                          408   3
  149          fftwav                                1.004812                        408   4
  150            fft3d                                 0.795832                      408   5
  151        fft3d_mpi                            59.893856                        28139   3
  152          fft3d                                59.826491                      28128   4
  153          fftbas_plan_mpi                       0.010289                         11   4
  154            dfftw_execute                         0.004653                       33   5
  155            map_backward                          0.002856                       12   5
  156              map_gather                            0.000816                      6   6
  157              map_scatter                           0.000776                      6   6
  158            map_forward                           0.002403                       10   5
  159              map_gather                            0.000796                      5   6
  160              map_scatter                           0.000599                      5   6
  161        apply_gfac                            6.657832                        13824   3
  162        rpro1_hf                             40.685166                        55296   3
  163        calc_dllmm_trans                     11.034763                        55296   3
  164        eccp_nl_fock                          2.094911                       995328   3
  165        fornl                                 1.003630                            1   3
  166          phase                                 0.055949                          8   4
  167        fordep                                0.006456                            1   3
  168          setdij_                               0.006380                          6   4
  169        setdij_                               0.001033                            1   3
  170        set_dd_paw                            0.384259                            1   3
  171          set_rsgf_all                          0.000000                          1   4
  172        forhar                                0.003919                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                3874.637301     1976364
 fock_charge_mu                       1174.328538       58752
 vhamil_trace                          820.910029      940032
 racc0mu_hf                            469.607519       58752
 apply_gfac_exchange                   434.821926      940032
 fock_acc                              292.947856        1632
 rpromu_hf                             291.488360       58752
 calc_dllmm_trans                      135.230492      995328
 m_sum                                 111.489950        1632
 gemm                                   41.373069       58752
 rpro1_hf                               40.685166       55296
 force_and_stress                       33.671336           1
 w1_gather_glb                          29.347368        1632
 set_dd_paw                             26.926492          70
 fftwav                                 18.331205       31704
 overl_fock                             15.581813      940032
 proj1                                  14.931740         840
 total_time                             10.822700           1
 work_mul_crexp                          6.725691       58752
 apply_gfac                              6.657832       13824
 phase                                   5.696276         849
 fft3d_mpi                               3.824642     1945709
 edwav                                   3.819370          68
 w1_copy                                 3.689144       30912
 eccp                                    2.611397        3264
 eccp_nl_fock                            2.094911      995328
 redis_pw                                1.863033        4640
 lincom                                  1.417331        1640
 soft_charge_sym                         1.076307          69
 vhamil                                  1.031093         816
 fornl                                   0.947681           1
 pw_charge                               0.885633        2484
 pdssyex_zheevx                          0.834580         544
 projxyz                                 0.675204           8
 orth1                                   0.642323        1920
 fftext_mpi                              0.589408        2448
 dfftw_execute                           0.417490        3147
 redis_proj                              0.383184        8456
 w1_dscal                                0.320856         816
 vnlac0                                  0.170157        2448
 map_gather                              0.146153        1187
 eddiag                                  0.143766          34
 map_scatter                             0.128768        1187
 map_backward                            0.110889        1116
 set_charge                              0.106025          69
 map_forward                             0.101611         982
 setdij_                                 0.090479          77
 orthch                                  0.084370          69
 spher                                   0.078517           1
 depsum_sym                              0.072363          69
 overl1                                  0.064994        1632
 overl                                   0.060021        1912
 fftwav_mpi                              0.055529       31704
 kinhamil                                0.055434         816
 w1_dot                                  0.040965         816
 fftbas_plan_mpi                         0.034961        1049
 rspher_all                              0.023888           4
 forloc                                  0.012333           1
 hamilt_local                            0.005897         816
 forhar                                  0.003919           1
 redis_pw_all                            0.000688          68
 brgrid                                  0.000148           1
 proj                                    0.000094           8
 fordep                                  0.000076           1
 redis_pw_over_bands                     0.000044          69
 set_rsgf_all                            0.000030          70
 ---------------------------------------------------------------
  summed up times    7884.92836689949     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           7884.928367           1
 fock_acc                             7625.655318        1632
 fft3d                                3874.637301     1976364
 edwav                                3870.103675          68
 fft3d_mpi                            3817.618034     1945709
 eddiag                               3811.786541          34
 fock_charge_mu                       1643.936058       58752
 vhamil_trace                          820.910029      940032
 racc0mu_hf                            469.607519       58752
 apply_gfac_exchange                   434.821926      940032
 rpromu_hf                             291.488360       58752
 force_and_stress                      157.248305           1
 calc_dllmm_trans                      135.230492      995328
 m_sum                                 111.489950        1632
 fftwav_mpi                             80.170517       31704
 fftwav                                 80.114988       31704
 vnlac0                                 48.268917        2448
 gemm                                   41.373069       58752
 rpro1_hf                               40.685166       55296
 w1_gather_glb                          33.249365        1632
 set_dd_paw                             26.926522          70
 overl_fock                             15.581813      940032
 proj1                                  14.931740         840
 set_charge                              6.903269          69
 work_mul_crexp                          6.725691       58752
 apply_gfac                              6.657832       13824
 soft_charge_sym                         6.526625          69
 phase                                   5.696276         849
 fftext_mpi                              4.429562        2448
 w1_copy                                 3.689144       30912
 eccp                                    2.611397        3264
 hamilt_local                            2.610578         816
 eccp_nl_fock                            2.094911      995328
 redis_pw                                1.863033        4640
 kinhamil                                1.573589         816
 lincom                                  1.417331        1640
 vhamil                                  1.031093         816
 fornl                                   1.003630           1
 fftbas_plan_mpi                         0.939874        1049
 orthch                                  0.931291          69
 pw_charge                               0.885633        2484
 pdssyex_zheevx                          0.834580         544
 projxyz                                 0.675208           8
 orth1                                   0.642323        1920
 dfftw_execute                           0.417490        3147
 redis_proj                              0.383184        8456
 proj                                    0.355344           8
 redis_pw_over_bands                     0.337258          69
 redis_pw_all                            0.337215          68
 w1_dscal                                0.320856         816
 map_backward                            0.252870        1116
 map_forward                             0.234552         982
 depsum_sym                              0.200080          69
 map_gather                              0.146153        1187
 map_scatter                             0.128768        1187
 setdij_                                 0.090479          77
 spher                                   0.078517           1
 overl1                                  0.064994        1632
 overl                                   0.060021        1912
 w1_dot                                  0.040965         816
 rspher_all                              0.023888           4
 forloc                                  0.012333           1
 fordep                                  0.006456           1
 forhar                                  0.003919           1
 brgrid                                  0.000148           1
 set_rsgf_all                            0.000030          70
 ---------------------------------------------------------------
 
Profiling took   4.025013  1.488432  0.003730  0.003670 seconds
Profiling took   5.594566 seconds
