 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:55:26
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0041 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0172 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.102610  0.000000  0.000000      1.000000
  0.000000  0.107733  0.000000      1.000000
  0.102610  0.107733  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      4 k-points in 1st BZ
 the following      4 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.25000000   1 t-inv F
  0.500000  0.000000  0.000000    0.25000000   2 t-inv F
  0.000000  0.500000  0.000000    0.25000000   3 t-inv F
  0.500000  0.500000  0.000000    0.25000000   4 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 100800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3225
   dimension x,y,z NGX =    40 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    80 NGYF=   72 NGZF=  140
   support grid    NGXF=    80 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    38 NGY =   36 NGZ =   69
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  = 1000.0 eV  73.50 Ry    8.57 a.u.  12.56 11.97 22.86*2*pi/ulx,y,z
   ENINI  = 1000.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


  energy-cutoff  :     1000.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :     1000.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.00000000       0.250
   0.10261041  0.00000000  0.00000000       0.250
   0.00000000  0.10773308  0.00000000       0.250
   0.10261041  0.10773308  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic                               
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.18470000  0.50739998  0.10550000
   0.31529999  0.49260002  0.60549998
   0.81529999  0.00739998  0.39450002
   0.68470001  0.99260002  0.89450002
   0.44499999  0.47499999  0.17209999
   0.05500001  0.52499998  0.67210001
   0.55500001  0.97500002  0.32789999
   0.94499999  0.02500001  0.82789999
   0.49399999  0.65329999  0.23160000
   0.00600001  0.34670001  0.73159999
   0.50600004  0.15329999  0.26840001
   0.99399996  0.84670001  0.76840001
   0.15040000  0.31259999  0.03970000
   0.34960002  0.68739998  0.53970003
   0.84960002  0.81260002  0.46030000
   0.65039998  0.18740001  0.96029997
   0.02890000  0.52170003  0.18820000
   0.47110000  0.47829997  0.68820000
   0.97109997  0.02170002  0.31180000
   0.52890003  0.97829998  0.81180000
   0.18369999  0.68280000  0.02750000
   0.31630000  0.31720000  0.52749997
   0.81630004  0.18279999  0.47250000
   0.68369996  0.81720001  0.97250003
 
 position of ions in cartesian coordinates  (Angst):
   0.90000612  2.35489399  0.93547901
   1.53639374  2.28620594  5.36902876
   3.97279368  0.03434403  3.49807101
   3.33640613  4.60675590  7.93162089
   2.16839591  2.20452244  1.52602781
   0.26800403  2.43657735  5.95957782
   2.70440396  4.52507254  2.90752194
   4.60479585  0.11602753  7.34107182
   2.40716308  3.03203052  2.05362031
   0.02923686  1.60906941  6.48717007
   2.46563694  0.71148056  2.37992969
   4.84356287  3.92961937  6.81347957
   0.73286909  1.45080778  0.35202387
   1.70353092  3.19029201  4.78557402
   4.13993086  3.77135788  4.08152601
   3.16926895  0.86974219  8.51507563
   0.14082391  2.42126195  1.66878815
   2.29557603  2.21983798  6.10233803
   4.73197583  0.10071198  2.76476173
   2.57722398  4.54038795  7.19831161
   0.89513331  3.16894301  0.24384524
   1.54126662  1.47215692  4.67739489
   3.97766671  0.84839304  4.18970460
   3.33153310  3.79270689  8.62325475
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14399
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   14370
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   14408
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   14412

 maximum and minimum number of plane-waves per node :     14412    14370

 maximum number of plane-waves:     14412
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   11   IZMAX=   22
   IXMIN=  -13   IYMIN=  -12   IZMIN=  -22

 WARNING: aliasing errors must be expected set NGX to  52 to avoid them
 WARNING: aliasing errors must be expected set NGY to  48 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  90 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   4000.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4000.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4000.0
 Maximum index for augmentation-charges in exchange          723
 HFRCUT set to (new)   5.76391397527177     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    87827. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35982. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3016. kBytes
   wavefun   :       8523. kBytes
 
     INWAV:  cpu time    0.1510: real time    0.1516
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 23   NGZ = 45
  (NGX  = 80   NGY  = 72   NGZ  =140)
  gives a total of  25875 points

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


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


 Maximum index for augmentation-charges          236 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0310: real time    0.0316
    SETDIJ:  cpu time    0.3889: real time    0.3882
    TRIAL :  cpu time   10.0175: real time   10.0989
    CORREC:  cpu time    9.9285: real time   10.0003
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.3879: real time   20.5423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169984E+03  (-0.1297150E+01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4112071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.68520739
  -exchange      EXHF   =       670.55334081
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2631.85036359    -2634.64674768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.41726817
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -216.99835110 eV

  energy without entropy =     -216.99835110  energy(sigma->0) =     -216.99835110
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3878
    TRIAL :  cpu time    9.9325: real time    9.9302
    CORREC:  cpu time    9.9375: real time    9.9470
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.3069: real time   20.3163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297029E+01  (-0.5092916E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4199650 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.09073036
  -exchange      EXHF   =       671.44463526
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2437.32659832    -2439.81170191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.51134890
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -218.29537985 eV

  energy without entropy =     -218.29537985  energy(sigma->0) =     -218.29537985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0285
    SETDIJ:  cpu time    0.3889: real time    0.3879
    TRIAL :  cpu time    9.8905: real time    9.8890
    CORREC:  cpu time    9.9225: real time    9.9202
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2509: real time   21.7357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5046711E+00  (-0.4055538E+00)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4642876 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.79994606
  -exchange      EXHF   =       672.54666036
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.41947858    -2602.93709873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.37631285
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -218.80005097 eV

  energy without entropy =     -218.80005097  energy(sigma->0) =     -218.80005097
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0288
    SETDIJ:  cpu time    0.3879: real time    0.3878
    TRIAL :  cpu time    9.9155: real time    9.9149
    CORREC:  cpu time    9.9255: real time    9.9219
    CHARGE:  cpu time    0.0180: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time   20.2779: real time   20.2763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4158769E+00  (-0.7203815E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4675096 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.45512281
  -exchange      EXHF   =       675.55995911
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.86833026    -2594.50580861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.03045356
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.21592787 eV

  energy without entropy =     -219.21592787  energy(sigma->0) =     -219.21592787
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3878
    TRIAL :  cpu time    9.9165: real time    9.9192
    CORREC:  cpu time    9.9215: real time    9.9254
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2759: real time   20.2824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7176318E-01  (-0.6999217E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4695320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.35139987
  -exchange      EXHF   =       675.95418557
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2564.14907974    -2566.79352926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.59319498
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.28769105 eV

  energy without entropy =     -219.28769105  energy(sigma->0) =     -219.28769105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0285
    SETDIJ:  cpu time    0.3879: real time    0.3880
    TRIAL :  cpu time    9.8805: real time    9.8765
    CORREC:  cpu time    9.9165: real time    9.9146
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2329: real time   22.6597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7015141E-01  (-0.1961953E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4724714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.34791570
  -exchange      EXHF   =       676.19688620
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2568.97953907    -2571.62202922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.91149055
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.35784246 eV

  energy without entropy =     -219.35784246  energy(sigma->0) =     -219.35784246
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3878
    TRIAL :  cpu time    9.9055: real time    9.9055
    CORREC:  cpu time    9.9195: real time    9.9167
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2629: real time   20.2620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963126E-01  (-0.2198035E-01)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4738103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1232.22747535
  -exchange      EXHF   =       676.65118746
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.68883903    -2594.34109082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.49610178
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.37747372 eV

  energy without entropy =     -219.37747372  energy(sigma->0) =     -219.37747372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3889: real time    0.3885
    TRIAL :  cpu time    9.8955: real time    9.9064
    CORREC:  cpu time    9.9135: real time    9.9178
    CHARGE:  cpu time    0.0180: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time   20.2479: real time   20.2650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2198028E-01  (-0.5274024E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4746178 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.09278171
  -exchange      EXHF   =       677.36730538
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.05961151    -2592.72229940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.35845752
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.39945400 eV

  energy without entropy =     -219.39945400  energy(sigma->0) =     -219.39945400
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3877
    TRIAL :  cpu time    9.9175: real time    9.9130
    CORREC:  cpu time    9.9215: real time    9.9198
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2749: real time   20.2721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5276905E-02  (-0.4343608E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4767556 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.11538625
  -exchange      EXHF   =       677.42823685
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2584.88643915    -2587.55206062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.39912777
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40473091 eV

  energy without entropy =     -219.40473091  energy(sigma->0) =     -219.40473091
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3869: real time    0.3877
    TRIAL :  cpu time    9.8885: real time    9.8866
    CORREC:  cpu time    9.9235: real time    9.9205
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2489: real time   23.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4344331E-02  (-0.1279134E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4784419 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74791357
  -exchange      EXHF   =       677.40056290
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2586.31483466    -2588.98527841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73844856
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40907524 eV

  energy without entropy =     -219.40907524  energy(sigma->0) =     -219.40907524
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0289
    SETDIJ:  cpu time    0.3859: real time    0.3877
    TRIAL :  cpu time    9.8855: real time    9.8879
    CORREC:  cpu time    9.9185: real time    9.9183
    CHARGE:  cpu time    0.0190: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time   20.2419: real time   23.0547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277795E-02  (-0.1114078E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4799419 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.68786691
  -exchange      EXHF   =       677.39692009
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.94008683    -2593.61411605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79254473
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41035303 eV

  energy without entropy =     -219.41035303  energy(sigma->0) =     -219.41035303
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3881
    TRIAL :  cpu time    9.9085: real time    9.9053
    CORREC:  cpu time    9.9175: real time    9.9190
    CHARGE:  cpu time    0.0180: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time   20.2649: real time   20.2640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114267E-02  (-0.4337220E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4801552 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75939995
  -exchange      EXHF   =       677.41918869
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.11171514    -2595.78915542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74098351
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41146730 eV

  energy without entropy =     -219.41146730  energy(sigma->0) =     -219.41146730
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3877
    TRIAL :  cpu time    9.9185: real time    9.9137
    CORREC:  cpu time    9.9205: real time    9.9237
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2759: real time   20.2760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4334156E-03  (-0.2601690E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4802585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82222294
  -exchange      EXHF   =       677.43710781
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.55025371    -2594.22847935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69572768
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41190071 eV

  energy without entropy =     -219.41190071  energy(sigma->0) =     -219.41190071
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3889: real time    0.3880
    TRIAL :  cpu time    9.9185: real time    9.9253
    CORREC:  cpu time    9.9255: real time    9.9222
    CHARGE:  cpu time    0.0180: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time   20.2819: real time   20.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601629E-03  (-0.1732483E-03)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4807440 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.86015081
  -exchange      EXHF   =       677.44733724
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.02460972    -2593.70350866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66761611
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41216088 eV

  energy without entropy =     -219.41216088  energy(sigma->0) =     -219.41216088
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0300: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3878
    TRIAL :  cpu time    9.9035: real time    9.9021
    CORREC:  cpu time    9.9105: real time    9.9098
    CHARGE:  cpu time    0.0190: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time   20.2519: real time   20.2512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1732155E-03  (-0.8931202E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4812040 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.86557534
  -exchange      EXHF   =       677.44770888
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.04626369    -2595.72661041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66128866
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41233409 eV

  energy without entropy =     -219.41233409  energy(sigma->0) =     -219.41233409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0285
    SETDIJ:  cpu time    0.3879: real time    0.3882
    TRIAL :  cpu time    9.8825: real time    9.8783
    CORREC:  cpu time    9.9045: real time    9.9122
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2249: real time   21.6128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8929800E-04  (-0.6829600E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4815776 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.84432648
  -exchange      EXHF   =       677.44274117
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2594.61757002    -2597.29917484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67640100
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41242339 eV

  energy without entropy =     -219.41242339  energy(sigma->0) =     -219.41242339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3878
    TRIAL :  cpu time    9.9025: real time    9.9054
    CORREC:  cpu time    9.9285: real time    9.9251
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2689: real time   20.2700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6830069E-04  (-0.4195172E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4818779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80764673
  -exchange      EXHF   =       677.43633883
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.04963649    -2597.73229617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.70569186
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41249169 eV

  energy without entropy =     -219.41249169  energy(sigma->0) =     -219.41249169
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3869: real time    0.3878
    TRIAL :  cpu time    9.9155: real time    9.9138
    CORREC:  cpu time    9.9245: real time    9.9248
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2789: real time   20.2788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4195003E-04  (-0.2876027E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4822626 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78371454
  -exchange      EXHF   =       677.43284028
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2595.27807365    -2597.96152919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.72537158
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41253364 eV

  energy without entropy =     -219.41253364  energy(sigma->0) =     -219.41253364
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3877
    TRIAL :  cpu time    9.9125: real time    9.9089
    CORREC:  cpu time    9.9245: real time    9.9275
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2729: real time   20.2758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2876132E-04  (-0.1864578E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4825887 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77124630
  -exchange      EXHF   =       677.43093165
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.21534593    -2598.89969181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73506961
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41256240 eV

  energy without entropy =     -219.41256240  energy(sigma->0) =     -219.41256240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3877
    TRIAL :  cpu time    9.8945: real time    9.8972
    CORREC:  cpu time    9.9275: real time    9.9241
    CHARGE:  cpu time    0.0180: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time   20.2599: real time   20.9251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1864571E-04  (-0.1177271E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4828112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76325863
  -exchange      EXHF   =       677.42945710
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.10828505    -2599.79335200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74088030
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41258105 eV

  energy without entropy =     -219.41258105  energy(sigma->0) =     -219.41258105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3877
    TRIAL :  cpu time    9.9145: real time    9.9121
    CORREC:  cpu time    9.9235: real time    9.9249
    CHARGE:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2769: real time   20.2768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177279E-04  (-0.8875835E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4830161 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75588193
  -exchange      EXHF   =       677.42782760
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.60104393    -2600.28660056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74614960
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41259282 eV

  energy without entropy =     -219.41259282  energy(sigma->0) =     -219.41259282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3889: real time    0.3877
    TRIAL :  cpu time    9.9255: real time    9.9213
    CORREC:  cpu time    9.9235: real time    9.9300
    CHARGE:  cpu time    0.0150: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time   20.2839: real time   21.1248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8875822E-05  (-0.5546073E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4831844 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74997454
  -exchange      EXHF   =       677.42610263
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.09912536    -2600.78514236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74988053
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41260170 eV

  energy without entropy =     -219.41260170  energy(sigma->0) =     -219.41260170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3877
    TRIAL :  cpu time    9.9075: real time    9.9099
    CORREC:  cpu time    9.9255: real time    9.9226
    CHARGE:  cpu time    0.0190: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time   20.2719: real time   20.2743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5546026E-05  (-0.4431461E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4833357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74829698
  -exchange      EXHF   =       677.42503589
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.62475481    -2601.31116466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75010404
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41260724 eV

  energy without entropy =     -219.41260724  energy(sigma->0) =     -219.41260724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3878
    TRIAL :  cpu time    9.9125: real time    9.9117
    CORREC:  cpu time    9.9335: real time    9.9323
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2839: real time   20.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4431466E-05  (-0.2575176E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4834338 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74810941
  -exchange      EXHF   =       677.42426185
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.13834811    -2601.82511504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74916492
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41261167 eV

  energy without entropy =     -219.41261167  energy(sigma->0) =     -219.41261167
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3881
    TRIAL :  cpu time    9.9185: real time    9.9136
    CORREC:  cpu time    9.9255: real time    9.9337
    CHARGE:  cpu time    0.0190: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   20.2819: real time   20.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2575233E-05  (-0.2019772E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4835140 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74898985
  -exchange      EXHF   =       677.42394059
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.50513500    -2602.19212331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74774443
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41261425 eV

  energy without entropy =     -219.41261425  energy(sigma->0) =     -219.41261425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3879: real time    0.3879
    TRIAL :  cpu time    9.8985: real time    9.8990
    CORREC:  cpu time    9.9255: real time    9.9227
    CHARGE:  cpu time    0.0190: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time   20.2629: real time   20.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2019792E-05  (-0.1302384E-05)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4835724 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75123421
  -exchange      EXHF   =       677.42399030
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.82723349    -2602.51438922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74538437
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41261627 eV

  energy without entropy =     -219.41261627  energy(sigma->0) =     -219.41261627
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0286
    SETDIJ:  cpu time    0.3869: real time    0.3877
    TRIAL :  cpu time    9.9135: real time    9.9127
    CORREC:  cpu time    9.9285: real time    9.9267
    CHARGE:  cpu time    0.0180: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time   20.2789: real time   20.2794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302414E-05  (-0.8772842E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4836266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75438570
  -exchange      EXHF   =       677.42436033
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.07472547    -2602.76199173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74249369
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41261757 eV

  energy without entropy =     -219.41261757  energy(sigma->0) =     -219.41261757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0280: real time    0.0286
    SETDIJ:  cpu time    0.3889: real time    0.3878
    TRIAL :  cpu time    9.9225: real time    9.9182
    CORREC:  cpu time    9.9165: real time    9.9240
    CHARGE:  cpu time    0.0150: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time   20.2739: real time   20.8979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8772581E-06  (-0.4839466E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.4836603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75752087
  -exchange      EXHF   =       677.42475275
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.31725510    -2603.00461758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73965560
  atomic energy  EATOM  =      2354.64982868
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41261845 eV

  energy without entropy =     -219.41261845  energy(sigma->0) =     -219.41261845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5591


 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 -86.8880       2 -86.8880       3 -86.8880       4 -86.8880       5 -79.4167
       6 -79.4167       7 -79.4167       8 -79.4166       9 -20.6488      10 -20.6488
      11 -20.6488      12 -20.6488      13 -17.8617      14 -17.8617      15 -17.8617
      16 -17.8617      17 -18.0578      18 -18.0578      19 -18.0578      20 -18.0578
      21 -17.9994      22 -17.9994      23 -17.9994      24 -17.9994
 
 
 
 E-fermi :  -7.8214     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2562      2.00000
      2     -33.2049      2.00000
      3     -32.4838      2.00000
      4     -32.4436      2.00000
      5     -21.4019      2.00000
      6     -21.2138      2.00000
      7     -21.0075      2.00000
      8     -20.7429      2.00000
      9     -15.7357      2.00000
     10     -15.4447      2.00000
     11     -14.5131      2.00000
     12     -14.5078      2.00000
     13     -13.4268      2.00000
     14     -13.3945      2.00000
     15     -12.7626      2.00000
     16     -12.7109      2.00000
     17     -12.6349      2.00000
     18     -12.3190      2.00000
     19     -11.9169      2.00000
     20     -11.7002      2.00000
     21     -10.0596      2.00000
     22      -9.9351      2.00000
     23      -9.2722      2.00000
     24      -8.9657      2.00000
     25      -8.7339      2.00000
     26      -8.1941      2.00000
     27      -8.0772      2.00000
     28      -7.9583      2.00000
     29       8.0802      0.00000
     30       8.3365      0.00000
     31       8.9874      0.00000
     32       9.4668      0.00000
     33      10.5614      0.00000
     34      11.8970      0.00000
     35      12.2892      0.00000
     36      12.3410      0.00000
     37      12.3926      0.00000
     38      13.0547      0.00000
     39      13.5951      0.00000
     40      13.7829      0.00000
     41      13.8556      0.00000
     42      14.5398      0.00000
     43      14.5705      0.00000
     44      14.8325      0.00000
     45      15.5028      0.00000
     46      15.5050      0.00000
     47      15.6008      0.00000
     48      15.7267      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2103      2.00000
      2     -33.2103      2.00000
      3     -32.4599      2.00000
      4     -32.4599      2.00000
      5     -21.2676      2.00000
      6     -21.2676      2.00000
      7     -21.2258      2.00000
      8     -21.2258      2.00000
      9     -15.5418      2.00000
     10     -15.5418      2.00000
     11     -14.1656      2.00000
     12     -14.1656      2.00000
     13     -13.5494      2.00000
     14     -13.5494      2.00000
     15     -12.9780      2.00000
     16     -12.9780      2.00000
     17     -12.1853      2.00000
     18     -12.1853      2.00000
     19     -11.9440      2.00000
     20     -11.9441      2.00000
     21      -9.9857      2.00000
     22      -9.9857      2.00000
     23      -8.6652      2.00000
     24      -8.6652      2.00000
     25      -8.3889      2.00000
     26      -8.3889      2.00000
     27      -7.9912      2.00000
     28      -7.9912      2.00000
     29       7.9024      0.00000
     30       7.9024      0.00000
     31       9.2812      0.00000
     32       9.2812      0.00000
     33      10.3388      0.00000
     34      10.3388      0.00000
     35      11.3206      0.00000
     36      11.3206      0.00000
     37      12.1727      0.00000
     38      12.1727      0.00000
     39      13.6047      0.00000
     40      13.6047      0.00000
     41      14.6366      0.00000
     42      14.6368      0.00000
     43      14.8367      0.00000
     44      14.8368      0.00000
     45      15.2549      0.00000
     46      15.2552      0.00000
     47      17.1226      0.00000
     48      17.1526      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8658      2.00000
      2     -32.8658      2.00000
      3     -32.8463      2.00000
      4     -32.8463      2.00000
      5     -21.1236      2.00000
      6     -21.1236      2.00000
      7     -21.0365      2.00000
      8     -21.0365      2.00000
      9     -15.1934      2.00000
     10     -15.1934      2.00000
     11     -15.0351      2.00000
     12     -15.0351      2.00000
     13     -13.2735      2.00000
     14     -13.2735      2.00000
     15     -12.7666      2.00000
     16     -12.7666      2.00000
     17     -12.4872      2.00000
     18     -12.4872      2.00000
     19     -11.7241      2.00000
     20     -11.7241      2.00000
     21     -10.0213      2.00000
     22     -10.0213      2.00000
     23      -9.3981      2.00000
     24      -9.3981      2.00000
     25      -8.5242      2.00000
     26      -8.5242      2.00000
     27      -8.0079      2.00000
     28      -8.0079      2.00000
     29       9.4133      0.00000
     30       9.4133      0.00000
     31      10.4879      0.00000
     32      10.4879      0.00000
     33      11.1842      0.00000
     34      11.1842      0.00000
     35      11.7862      0.00000
     36      11.7862      0.00000
     37      12.8419      0.00000
     38      12.8419      0.00000
     39      13.1371      0.00000
     40      13.1371      0.00000
     41      13.8220      0.00000
     42      13.8221      0.00000
     43      14.5481      0.00000
     44      14.5482      0.00000
     45      15.4221      0.00000
     46      15.4225      0.00000
     47      15.9688      0.00000
     48      16.6438      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8491      2.00000
      2     -32.8491      2.00000
      3     -32.8365      2.00000
      4     -32.8365      2.00000
      5     -21.2746      2.00000
      6     -21.2746      2.00000
      7     -21.1924      2.00000
      8     -21.1924      2.00000
      9     -15.0399      2.00000
     10     -15.0399      2.00000
     11     -14.7540      2.00000
     12     -14.7540      2.00000
     13     -13.5074      2.00000
     14     -13.5074      2.00000
     15     -13.1278      2.00000
     16     -13.1278      2.00000
     17     -12.0424      2.00000
     18     -12.0424      2.00000
     19     -12.0127      2.00000
     20     -12.0127      2.00000
     21      -9.4920      2.00000
     22      -9.4920      2.00000
     23      -9.4634      2.00000
     24      -9.4634      2.00000
     25      -8.2578      2.00000
     26      -8.2578      2.00000
     27      -8.0164      2.00000
     28      -8.0164      2.00000
     29       9.5434      0.00000
     30       9.5434      0.00000
     31       9.8017      0.00000
     32       9.8017      0.00000
     33      10.3824      0.00000
     34      10.3824      0.00000
     35      11.3038      0.00000
     36      11.3038      0.00000
     37      12.5176      0.00000
     38      12.5176      0.00000
     39      12.9362      0.00000
     40      12.9362      0.00000
     41      14.4082      0.00000
     42      14.4087      0.00000
     43      15.0153      0.00000
     44      15.0154      0.00000
     45      15.4325      0.00000
     46      15.4438      0.00000
     47      16.7303      0.00000
     48      16.9017      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.928   0.012  -0.065  -0.001   0.006   0.013  -0.000   0.003
  0.012  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.065   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.704   0.000   0.000  -1.311  -0.001
  0.006   0.001   0.001   0.000  -3.705  -0.002  -0.001  -1.306
  0.013   0.002   0.001   0.000  -0.002  -3.708  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.030   0.000
  0.003  -0.001  -0.000  -0.001  -1.306   0.009   0.000  28.028
  0.006  -0.002  -0.000  -0.001   0.009  -1.293   0.001  -0.007
 -0.000  -0.000  -0.000   1.021   0.000   0.001 -19.397  -0.000
 -0.000   0.001   0.000   0.000   1.019  -0.005  -0.000 -19.395
 -0.000   0.002   0.000   0.001  -0.005   1.010  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.013  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.000   0.001   0.020
  0.005   0.001   0.001   0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.364   0.055   0.281   0.018  -0.050  -0.119   0.000  -0.001  -0.003  -0.000  -0.000  -0.001   0.001  -0.002   0.003  -0.006
  0.055   0.003   0.012   0.001  -0.004  -0.008  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.281   0.012   0.069  -0.010   0.025   0.054  -0.001   0.002   0.005  -0.000   0.001   0.002  -0.001  -0.000  -0.001   0.003
  0.018   0.001  -0.010   1.135   0.007   0.020   0.053  -0.001   0.000   0.018  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.050  -0.004   0.025   0.007   1.073  -0.141  -0.001   0.054  -0.002  -0.000   0.019   0.000  -0.009   0.006   0.000  -0.016
 -0.119  -0.008   0.054   0.020  -0.141   0.863   0.000  -0.002   0.052  -0.000   0.000   0.019  -0.003  -0.009  -0.013   0.047
  0.000  -0.000  -0.001   0.053  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001  -0.000   0.002  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003  -0.000   0.005   0.000  -0.002   0.052  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.018  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000   0.000   0.001  -0.000   0.019   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.001   0.000   0.002  -0.000   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.001  -0.008  -0.009  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.049   0.006  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003   0.000  -0.001   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006  -0.000   0.003  -0.009  -0.016   0.047  -0.000  -0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002  -0.000   0.003   0.002   0.047   0.015   0.000   0.002   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001   0.000
 -0.000   0.000   0.001   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001  -0.000   0.001  -0.005   0.001   0.009  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002   0.000  -0.003   0.006   0.011  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.000  -0.003  -0.001  -0.032  -0.011  -0.000  -0.002  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time    0.0080: real time    0.0076
    FORHF :  cpu time   12.6931: real time   12.6944
    FORNL :  cpu time    0.3789: real time    0.3788
    FORCOR:  cpu time    0.4139: real time    0.4136
    OFIELD:  cpu time    0.0000: real time    0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.933E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.732E+01 -.133E+01 0.300E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.732E+01 0.133E+01 0.300E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.732E+01 -.133E+01 -.300E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.732E+01 0.133E+01 -.300E+01
   -.831E+02 0.292E+02 -.288E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.282E+02 0.483E+01
   0.831E+02 -.292E+02 -.288E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.282E+02 0.483E+01
   0.831E+02 0.292E+02 0.288E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.282E+02 -.483E+01
   -.831E+02 -.292E+02 0.288E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.282E+02 -.483E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.496E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.401E-01 -.472E+01 0.418E+01
   -.508E+01 0.360E+02 0.312E+02   0.532E+01 -.415E+02 -.356E+02   -.401E-01 0.472E+01 0.418E+01
   -.508E+01 -.360E+02 -.312E+02   0.532E+01 0.415E+02 0.356E+02   -.401E-01 -.472E+01 -.418E+01
   0.508E+01 0.360E+02 -.312E+02   -.532E+01 -.415E+02 0.356E+02   0.401E-01 0.472E+01 -.418E+01
 -----------------------------------------------------------------------------------------------
   0.445E-03 0.222E-03 0.338E-03   0.284E-13 -.284E-13 0.355E-13   -.355E-14 -.178E-14 -.888E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.707532     -0.987618     -1.347955
      1.53639      2.28621      5.36903         0.707532      0.987618     -1.347955
      3.97279      0.03434      3.49807         0.707532     -0.987618      1.347955
      3.33641      4.60676      7.93162        -0.707532      0.987618      1.347955
      2.16840      2.20452      1.52603         6.214532     -4.277299      0.429198
      0.26800      2.43658      5.95958        -6.214532      4.277299      0.429198
      2.70440      4.52507      2.90752        -6.214532     -4.277299     -0.429198
      4.60480      0.11603      7.34107         6.214532      4.277299     -0.429198
      2.40716      3.03203      2.05362        -0.717278     -1.970172     -1.331209
      0.02924      1.60907      6.48717         0.717278      1.970172     -1.331209
      2.46564      0.71148      2.37993         0.717278     -1.970172      1.331209
      4.84356      3.92962      6.81348        -0.717278      1.970172      1.331209
      0.73287      1.45081      0.35202        -0.097842      0.310894      0.209969
      1.70353      3.19029      4.78557         0.097842     -0.310894      0.209969
      4.13993      3.77136      4.08153         0.097842      0.310894     -0.209969
      3.16927      0.86974      8.51508        -0.097842     -0.310894     -0.209969
      0.14082      2.42126      1.66879        -0.621515      0.345064      0.452806
      2.29558      2.21984      6.10234         0.621515     -0.345064      0.452806
      4.73198      0.10071      2.76476         0.621515      0.345064     -0.452806
      2.57722      4.54039      7.19831        -0.621515     -0.345064     -0.452806
      0.89513      3.16894      0.24385        -0.194833      0.511171     -0.001244
      1.54127      1.47216      4.67739         0.194833     -0.511171     -0.001244
      3.97767      0.84839      4.18970         0.194833      0.511171      0.001244
      3.33153      3.79271      8.62325        -0.194833     -0.511171      0.001244
 -----------------------------------------------------------------------------------
    total drift:                                0.000445      0.000222      0.000338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.41261845 eV

  energy  without entropy=     -219.41261845  energy(sigma->0) =     -219.41261845
 


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


    POTLOK:  cpu time    0.4169: real time    0.4165


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


     LOOP+:  cpu time  582.6024: real time  596.0751
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    88742. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35982. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3931. kBytes
   wavefun   :       8523. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      585.015
                            User time (sec):      583.058
                          System time (sec):        1.957
                         Elapsed time (sec):      598.619
  
                   Maximum memory used (kb):      185004.
                   Average memory used (kb):           0.
  
                          Minor page faults:        86133
                          Major page faults:            0
                 Voluntary context switches:        11662
 
 PROFILE, used timers:     171
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                          598.623573                                1   1
    2      rspher_all                            0.003185                              1   2
    3      brgrid                                0.000120                              1   2
    4      fft3d_mpi                             0.544890                            744   2
    5        fftbas_plan_mpi                       0.492646                          744   3
    6          dfftw_execute                         0.217799                       2232   4
    7          map_backward                          0.121300                        684   4
    8            map_gather                            0.036346                      342   5
    9            map_scatter                           0.041509                      342   5
   10          map_forward                           0.133974                        804   4
   11            map_gather                            0.043330                      459   5
   12            map_scatter                           0.036680                      459   5
   13      spher                                 0.030143                              1   2
   14      phase                                 0.022726                              5   2
   15      setdij_                               0.051448                             58   2
   16      proj                                  0.105308                              4   2
   17        proj1                                 0.105250                           12   3
   18      orthch                                0.014772                              1   2
   19        overl                                 0.000114                            4   3
   20        redis_proj                            0.001615                           12   3
   21        redis_pw                              0.008251                            8   3
   22        orth1                                 0.002112                            8   3
   23        lincom                                0.001883                            4   3
   24      redis_pw_over_bands                   0.000001                              1   2
   25      set_charge                            1.091833                             57   2
   26        soft_charge_sym                       0.915348                           57   3
   27          w1_copy                               0.031391                        456   4
   28          fftwav_mpi                            0.582367                        456   4
   29            fftwav                                0.581995                      456   5
   30              fft3d                                 0.494634                    456   6
   31          pw_charge                             0.092177                        456   4
   32          fft3d_mpi                             0.054684                         57   4
   33            fftbas_plan_mpi                       0.032341                       57   5
   34              dfftw_execute                         0.013201                    171   6
   35              map_backward                          0.017421                    114   6
   36                map_gather                            0.007974                  114   7
   37                map_scatter                           0.001166                  114   7
   38        depsum_sym                            0.074444                           57   3
   39          w1_copy                               0.054513                        684   4
   40        fft3d_mpi                             0.044712                           57   3
   41          fftbas_plan_mpi                       0.042893                         57   4
   42            dfftw_execute                         0.016773                      171   5
   43            map_backward                          0.023717                      114   5
   44              map_gather                            0.007067                     57   6
   45              map_scatter                           0.007130                     57   6
   46      set_dd_paw                           22.049987                             57   2
   47        set_rsgf_all                          0.000024                           57   3
   48      edwav                               278.254354                             56   2
   49        phase                                 1.208204                          224   3
   50        fock_acc                            264.717418                          336   3
   51          w1_gather_glb                         5.308666                        336   4
   52            w1_copy                               0.060586                      336   5
   53            fftwav_mpi                            0.644467                      336   5
   54              fftwav                                0.644115                    336   6
   55                fft3d                                 0.402980                  336   7
   56          w1_copy                               0.254580                       2688   4
   57          fftwav_mpi                            5.337922                       2688   4
   58            fftwav                                5.333545                     2688   5
   59              fft3d                                 4.155857                   2688   6
   60          fock_charge_mu                       63.455508                       2688   4
   61            racc0mu_hf                           12.654151                     2688   5
   62          fft3d_mpi                           117.658626                      86016   4
   63            fft3d                               117.538106                    86016   5
   64          apply_gfac_exchange                  11.187186                      43008   4
   65          vhamil_trace                         20.412659                      43008   4
   66          rpromu_hf                             8.505231                       2688   4
   67          calc_dllmm_trans                      6.446050                      43008   4
   68          overl_fock                            0.688185                      43008   4
   69          m_sum                                 9.533963                        336   4
   70          overl1                                0.015273                        336   4
   71          vnlac0                                3.518286                        336   4
   72            gemm                                  2.959325                     8064   5
   73            work_mul_crexp                        0.542115                     8064   5
   74          fftext_mpi                            0.416751                        336   4
   75            fft3d_mpi                             0.379735                      336   5
   76              fft3d                                 0.379318                    336   6
   77        overl                                 0.019056                          560   3
   78        redis_proj                            0.098284                         2800   3
   79        redis_pw                              0.387745                         1680   3
   80        fftwav_mpi                            1.123150                          672   3
   81          fftwav                                1.122475                        672   4
   82            fft3d                                 0.802716                      672   5
   83        hamilt_local                          0.827965                          336   3
   84          vhamil                                0.341138                        336   4
   85          kinhamil                              0.484801                        336   4
   86            fftext_mpi                            0.459486                      336   5
   87              fft3d_mpi                             0.418074                    336   6
   88                fft3d                                 0.417584                  336   7
   89        orth1                                 0.072458                          336   3
   90        vnlac0                                3.488177                          336   3
   91          gemm                                  2.930940                       8064   4
   92          work_mul_crexp                        0.542397                       8064   4
   93        proj1                                 3.277357                          336   3
   94        eccp                                  0.675439                         1008   3
   95        w1_dscal                              0.077118                          336   3
   96        pdssyex_zheevx                        0.337939                          224   3
   97        lincom                                0.361714                          448   3
   98        orthch                                0.284577                           56   3
   99          overl                                 0.007401                        224   4
  100          redis_proj                            0.021870                        672   4
  101          orth1                                 0.132446                        448   4
  102          lincom                                0.095448                        224   4
  103        redis_pw_over_bands                   0.095317                           56   3
  104          redis_pw_all                          0.095270                         56   4
  105            redis_pw                              0.094998                      224   5
  106      eddiag                              265.019572                             28   2
  107        phase                                 0.564540                          112   3
  108        fock_acc                            263.861366                          336   3
  109          w1_gather_glb                         5.244598                        336   4
  110            w1_copy                               0.061313                      336   5
  111            fftwav_mpi                            0.650166                      336   5
  112              fftwav                                0.649821                    336   6
  113                fft3d                                 0.404336                  336   7
  114          w1_copy                               0.276292                       2688   4
  115          fftwav_mpi                            6.121782                       2688   4
  116            fftwav                                6.117429                     2688   5
  117              fft3d                                 4.812055                   2688   6
  118          fock_charge_mu                       61.698078                       2688   4
  119            racc0mu_hf                           12.141850                     2688   5
  120          fft3d_mpi                           117.452253                      86016   4
  121            fft3d                               117.331281                    86016   5
  122          apply_gfac_exchange                  10.408559                      43008   4
  123          vhamil_trace                         21.625516                      43008   4
  124          rpromu_hf                             8.316610                       2688   4
  125          calc_dllmm_trans                      6.489280                      43008   4
  126          overl_fock                            0.693951                      43008   4
  127          m_sum                                 9.645916                        336   4
  128          overl1                                0.014487                        336   4
  129          vnlac0                                3.512313                        336   4
  130            gemm                                  2.954875                     8064   5
  131            work_mul_crexp                        0.541249                     8064   5
  132          fftext_mpi                            0.418763                        336   4
  133            fft3d_mpi                             0.381785                      336   5
  134              fft3d                                 0.381393                    336   6
  135        fftwav_mpi                            0.423495                          336   3
  136          fftwav                                0.423259                        336   4
  137            fft3d                                 0.365142                      336   5
  138        eccp                                  0.080474                          336   3
  139        w1_dot                                0.012005                          336   3
  140      force_and_stress                     13.500417                              1   2
  141        forloc                                0.007638                            1   3
  142        rspher_all                            0.013952                            3   3
  143        phase                                 0.020825                            4   3
  144        projxyz                               0.266830                            4   3
  145          phase                                 0.000002                          4   4
  146        w1_copy                               0.008073                          108   3
  147        fftwav_mpi                            0.180679                          108   3
  148          fftwav                                0.180508                        108   4
  149            fft3d                                 0.143232                      108   5
  150        fft3d_mpi                             4.528637                         3083   3
  151          fft3d                                 4.515324                       3072   4
  152          fftbas_plan_mpi                       0.007881                         11   4
  153            dfftw_execute                         0.003341                       33   5
  154            map_backward                          0.002207                       12   5
  155              map_gather                            0.000666                      6   6
  156              map_scatter                           0.000723                      6   6
  157            map_forward                           0.002032                       10   5
  158              map_gather                            0.000676                      5   6
  159              map_scatter                           0.000424                      5   6
  160        apply_gfac                            0.405470                         1536   3
  161        rpro1_hf                              3.118317                         6144   3
  162        calc_dllmm_trans                      1.276199                         6144   3
  163        eccp_nl_fock                          0.212332                       110592   3
  164        fornl                                 0.373739                            1   3
  165          phase                                 0.020931                          4   4
  166        fordep                                0.004675                            1   3
  167          setdij_                               0.004571                          6   4
  168        setdij_                               0.000726                            1   3
  169        set_dd_paw                            0.384945                            1   3
  170          set_rsgf_all                          0.000001                          1   4
  171        forhar                                0.002945                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 252.143956      183732
 fock_charge_mu                        100.357585        5376
 vhamil_trace                           42.038176       86016
 racc0mu_hf                             24.796001        5376
 fock_acc                               23.921501         672
 set_dd_paw                             22.434907          58
 apply_gfac_exchange                    21.595744       86016
 m_sum                                  19.179879         672
 total_time                             17.934817           1
 rpromu_hf                              16.821841        5376
 calc_dllmm_trans                       14.211529       92160
 w1_gather_glb                           9.136733         672
 gemm                                    8.845140       24192
 fftwav                                  3.472198        7620
 proj1                                   3.382607         348
 rpro1_hf                                3.118317        6144
 force_and_stress                        2.694435           1
 phase                                   1.837227         353
 work_mul_crexp                          1.625761       24192
 overl_fock                              1.382137       86016
 edwav                                   1.202438          56
 eccp                                    0.755913        1344
 w1_copy                                 0.746748        7296
 redis_pw                                0.490993        1912
 lincom                                  0.459045         676
 apply_gfac                              0.405470        1536
 fornl                                   0.352808           1
 vhamil                                  0.341138         336
 pdssyex_zheevx                          0.337939         224
 fft3d_mpi                               0.324631      176981
 projxyz                                 0.266828           4
 dfftw_execute                           0.251113        2607
 eccp_nl_fock                            0.212332      110592
 orth1                                   0.207016         792
 soft_charge_sym                         0.154728          57
 redis_proj                              0.121770        3484
 fftext_mpi                              0.115405        1008
 map_gather                              0.096060         983
 pw_charge                               0.092177         456
 map_scatter                             0.087632         983
 eddiag                                  0.077692          28
 w1_dscal                                0.077118         336
 map_backward                            0.062064         924
 set_charge                              0.057329          57
 setdij_                                 0.056745          65
 map_forward                             0.054894         814
 vnlac0                                  0.047874        1008
 spher                                   0.030143           1
 overl1                                  0.029761         672
 orthch                                  0.028208          57
 overl                                   0.026571         788
 kinhamil                                0.025315         336
 fftbas_plan_mpi                         0.023996         869
 depsum_sym                              0.019931          57
 rspher_all                              0.017137           4
 w1_dot                                  0.012005         336
 fftwav_mpi                              0.010879        7620
 forloc                                  0.007638           1
 forhar                                  0.002945           1
 hamilt_local                            0.002026         336
 redis_pw_all                            0.000272          56
 brgrid                                  0.000120           1
 fordep                                  0.000104           1
 proj                                    0.000058           4
 redis_pw_over_bands                     0.000047          57
 set_rsgf_all                            0.000025          58
 ---------------------------------------------------------------
  summed up times    598.623573064804     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                            598.623573           1
 fock_acc                              528.578785         672
 edwav                                 278.254354          56
 eddiag                                265.019572          28
 fft3d                                 252.143956      183732
 fft3d_mpi                             241.463397      176981
 fock_charge_mu                        125.153586        5376
 vhamil_trace                           42.038176       86016
 racc0mu_hf                             24.796001        5376
 set_dd_paw                             22.434932          58
 apply_gfac_exchange                    21.595744       86016
 m_sum                                  19.179879         672
 rpromu_hf                              16.821841        5376
 fftwav_mpi                             15.064028        7620
 fftwav                                 15.053148        7620
 calc_dllmm_trans                       14.211529       92160
 force_and_stress                       13.500417           1
 w1_gather_glb                          10.553265         672
 vnlac0                                 10.518775        1008
 gemm                                    8.845140       24192
 proj1                                   3.382607         348
 rpro1_hf                                3.118317        6144
 phase                                   1.837227         353
 work_mul_crexp                          1.625761       24192
 overl_fock                              1.382137       86016
 fftext_mpi                              1.294999        1008
 set_charge                              1.091833          57
 soft_charge_sym                         0.915348          57
 hamilt_local                            0.827965         336
 eccp                                    0.755913        1344
 w1_copy                                 0.746748        7296
 fftbas_plan_mpi                         0.575760         869
 redis_pw                                0.490993        1912
 kinhamil                                0.484801         336
 lincom                                  0.459045         676
 apply_gfac                              0.405470        1536
 fornl                                   0.373739           1
 vhamil                                  0.341138         336
 pdssyex_zheevx                          0.337939         224
 orthch                                  0.299349          57
 projxyz                                 0.266830           4
 dfftw_execute                           0.251113        2607
 eccp_nl_fock                            0.212332      110592
 orth1                                   0.207016         792
 map_backward                            0.164644         924
 map_forward                             0.136006         814
 redis_proj                              0.121770        3484
 proj                                    0.105308           4
 map_gather                              0.096060         983
 redis_pw_over_bands                     0.095318          57
 redis_pw_all                            0.095270          56
 pw_charge                               0.092177         456
 map_scatter                             0.087632         983
 w1_dscal                                0.077118         336
 depsum_sym                              0.074444          57
 setdij_                                 0.056745          65
 spher                                   0.030143           1
 overl1                                  0.029761         672
 overl                                   0.026571         788
 rspher_all                              0.017137           4
 w1_dot                                  0.012005         336
 forloc                                  0.007638           1
 fordep                                  0.004675           1
 forhar                                  0.002945           1
 brgrid                                  0.000120           1
 set_rsgf_all                            0.000025          58
 ---------------------------------------------------------------
 
Profiling took   0.311264  0.124747  0.003867  0.003821 seconds
Profiling took   0.388380 seconds
