 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:15:44
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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 = 134400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4233
   dimension x,y,z NGX =    42 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    84 NGYF=   80 NGZF=  160
   support grid    NGXF=    84 NGYF=   80 NGZF=  160
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  14.33, 14.33, 15.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  28.66, 28.66, 30.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    41 NGY =   39 NGZ =   75
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  = 1200.0 eV  88.20 Ry    9.39 a.u.  13.76 13.11 25.05*2*pi/ulx,y,z
   ENINI  = 1200.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.00000000       0.250
   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:   18915
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   18920
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   18910
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   18916

 maximum and minimum number of plane-waves per node :     18920    18910

 maximum number of plane-waves:     18920
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   25
   IXMIN=  -14   IYMIN=  -13   IZMIN=  -25

 WARNING: aliasing errors must be expected set NGX to  56 to avoid them
 WARNING: aliasing errors must be expected set NGY to  54 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 102 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   4800.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4800.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4800.0
 Maximum index for augmentation-charges in exchange          949
 HFRCUT set to (new)   5.76391397527177     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node   106671. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47244. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       4015. kBytes
   wavefun   :      11121. kBytes
 
     INWAV:  cpu time    0.1980: real time    0.1984
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 51
  (NGX  = 84   NGY  = 80   NGZ  =160)
  gives a total of  37179 points

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


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


 Maximum index for augmentation-charges          567 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0440: real time    0.0448
    SETDIJ:  cpu time    0.3889: real time    0.3875
    TRIAL :  cpu time   14.0789: real time   14.1360
    CORREC:  cpu time   13.9629: real time   13.9750
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.5067: real time   28.5778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170283E+03  (-0.1218104E+01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4120142 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.73975718
  -exchange      EXHF   =       670.56696698
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2638.01735551    -2640.79086853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.45624607
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -217.02825662 eV

  energy without entropy =     -217.02825662  energy(sigma->0) =     -217.02825662
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   14.0719: real time   14.0667
    CORREC:  cpu time   13.8579: real time   13.8592
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3897: real time   28.3874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216904E+01  (-0.5353777E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4138431 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.76797339
  -exchange      EXHF   =       671.41958825
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2435.70695768    -2438.16722544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -904.81080052
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.24516075 eV

  energy without entropy =     -218.24516075  energy(sigma->0) =     -218.24516075
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time   14.0419: real time   14.0367
    CORREC:  cpu time   13.8489: real time   13.8587
    CHARGE:  cpu time    0.0290: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3517: real time   28.3572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5302937E+00  (-0.4411359E+00)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4620716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.64267308
  -exchange      EXHF   =       672.40795646
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2596.37536555    -2598.85317564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.43722038
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -218.77545442 eV

  energy without entropy =     -218.77545442  energy(sigma->0) =     -218.77545442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time   14.0449: real time   14.0417
    CORREC:  cpu time   13.8689: real time   13.8681
    CHARGE:  cpu time    0.0280: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time   28.3727: real time   28.3717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4511162E+00  (-0.7512472E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4652300 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1228.93723611
  -exchange      EXHF   =       675.38868245
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.74773677    -2600.36018397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.43986245
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.22657064 eV

  energy without entropy =     -219.22657064  energy(sigma->0) =     -219.22657064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0399: real time   14.0367
    CORREC:  cpu time   13.8579: real time   13.8686
    CHARGE:  cpu time    0.0290: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3577: real time   28.3654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7478185E-01  (-0.8312786E-01)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4670387 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.90922648
  -exchange      EXHF   =       675.80473520
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2567.70881411    -2570.32887923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.95108875
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.30135249 eV

  energy without entropy =     -219.30135249  energy(sigma->0) =     -219.30135249
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0409: real time   14.0415
    CORREC:  cpu time   13.8659: real time   13.8643
    CHARGE:  cpu time    0.0290: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3667: real time   28.3675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8331949E-01  (-0.1904274E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4703195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.15270704
  -exchange      EXHF   =       676.14489456
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2572.30274982    -2574.91951637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.13438563
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38467198 eV

  energy without entropy =     -219.38467198  energy(sigma->0) =     -219.38467198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3859: real time    0.3872
    TRIAL :  cpu time   14.0389: real time   14.0346
    CORREC:  cpu time   13.8589: real time   13.8636
    CHARGE:  cpu time    0.0280: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   28.3547: real time   28.3616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1912040E-01  (-0.2668517E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4719670 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.79614928
  -exchange      EXHF   =       676.53980407
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.05468548    -2600.68118212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.89524322
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.40379238 eV

  energy without entropy =     -219.40379238  energy(sigma->0) =     -219.40379238
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3874
    TRIAL :  cpu time   14.0459: real time   14.0462
    CORREC:  cpu time   13.8649: real time   13.8627
    CHARGE:  cpu time    0.0290: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3707: real time   28.3720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2669114E-01  (-0.5793083E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4723856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.02318389
  -exchange      EXHF   =       677.33855815
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.87300523    -2601.51114778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.48200791
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43048352 eV

  energy without entropy =     -219.43048352  energy(sigma->0) =     -219.43048352
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time   14.0359: real time   14.0343
    CORREC:  cpu time   13.8549: real time   13.8569
    CHARGE:  cpu time    0.0290: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   28.3517: real time   28.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5800099E-02  (-0.5766790E-02)
 number of electron      55.9999998 magnetization 
 augmentation part        0.4749766 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.21654467
  -exchange      EXHF   =       677.43276366
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2590.87974626    -2593.52013281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.38640872
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.43628362 eV

  energy without entropy =     -219.43628362  energy(sigma->0) =     -219.43628362
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3879: real time    0.3873
    TRIAL :  cpu time   14.0299: real time   14.0340
    CORREC:  cpu time   13.8639: real time   13.8598
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3527: real time   28.3554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5766810E-02  (-0.1815984E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4770951 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.94626909
  -exchange      EXHF   =       677.43334720
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2592.50252726    -2595.14896568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.65698278
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44205043 eV

  energy without entropy =     -219.44205043  energy(sigma->0) =     -219.44205043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3871
    TRIAL :  cpu time   14.0289: real time   14.0285
    CORREC:  cpu time   13.8539: real time   13.8491
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3447: real time   28.3393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1815132E-02  (-0.1530438E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4791199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.83929977
  -exchange      EXHF   =       677.42416636
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.18535205    -2601.83633769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75203918
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44386556 eV

  energy without entropy =     -219.44386556  energy(sigma->0) =     -219.44386556
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3874
    TRIAL :  cpu time   14.0309: real time   14.0416
    CORREC:  cpu time   13.8609: real time   13.8567
    CHARGE:  cpu time    0.0290: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3537: real time   28.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1530745E-02  (-0.7323902E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4797431 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81258964
  -exchange      EXHF   =       677.43213168
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2603.26617965    -2605.92169274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78371793
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44539631 eV

  energy without entropy =     -219.44539631  energy(sigma->0) =     -219.44539631
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0430: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0429: real time   14.0438
    CORREC:  cpu time   13.8699: real time   13.8662
    CHARGE:  cpu time    0.0290: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time   28.3727: real time   28.3717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7318958E-03  (-0.3965210E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4799830 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.84775482
  -exchange      EXHF   =       677.44786634
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.94476584    -2604.60197804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76332018
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44612820 eV

  energy without entropy =     -219.44612820  energy(sigma->0) =     -219.44612820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0369: real time   14.0435
    CORREC:  cpu time   13.8659: real time   13.8635
    CHARGE:  cpu time    0.0290: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3637: real time   28.3683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3965092E-03  (-0.3237133E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4807838 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.91107541
  -exchange      EXHF   =       677.46432800
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.31935906    -2602.97764698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71578206
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44652471 eV

  energy without entropy =     -219.44652471  energy(sigma->0) =     -219.44652471
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   14.0429: real time   14.0414
    CORREC:  cpu time   13.8679: real time   13.8646
    CHARGE:  cpu time    0.0270: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3707: real time   28.3679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3236685E-03  (-0.1642063E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4815133 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.96191837
  -exchange      EXHF   =       677.47271217
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2603.20148399    -2605.86209552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67132331
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44684838 eV

  energy without entropy =     -219.44684838  energy(sigma->0) =     -219.44684838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3874
    TRIAL :  cpu time   14.0309: real time   14.0377
    CORREC:  cpu time   13.8599: real time   13.8601
    CHARGE:  cpu time    0.0280: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time   28.3497: real time   29.2718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1641517E-03  (-0.1321407E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4820421 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.95490840
  -exchange      EXHF   =       677.46896741
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2606.60118361    -2609.26370227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67284555
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44701253 eV

  energy without entropy =     -219.44701253  energy(sigma->0) =     -219.44701253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0529: real time   14.0489
    CORREC:  cpu time   13.8649: real time   13.8649
    CHARGE:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time   28.3777: real time   28.3764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321440E-03  (-0.1177811E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4826193 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.89518640
  -exchange      EXHF   =       677.45722549
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2608.22170219    -2610.88568045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71949817
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44714468 eV

  energy without entropy =     -219.44714468  energy(sigma->0) =     -219.44714468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0412
    SETDIJ:  cpu time    0.3879: real time    0.3875
    TRIAL :  cpu time   14.0289: real time   14.0327
    CORREC:  cpu time   13.8559: real time   13.8657
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3447: real time   29.9586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177785E-03  (-0.7040406E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4832936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.83495864
  -exchange      EXHF   =       677.44598443
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2609.28220918    -2611.94774716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76704294
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44726245 eV

  energy without entropy =     -219.44726245  energy(sigma->0) =     -219.44726245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0439: real time   14.0400
    CORREC:  cpu time   13.8639: real time   13.8638
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3677: real time   28.3658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7040273E-04  (-0.7694414E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4843885 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82018420
  -exchange      EXHF   =       677.44232006
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2610.86816440    -2613.53533180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77659399
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44733286 eV

  energy without entropy =     -219.44733286  energy(sigma->0) =     -219.44733286
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0309: real time   14.0391
    CORREC:  cpu time   13.8549: real time   13.8554
    CHARGE:  cpu time    0.0280: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3447: real time   28.3559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7694195E-04  (-0.4810617E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4850588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82484849
  -exchange      EXHF   =       677.44098618
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.00987974    -2616.67952950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76819041
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44740980 eV

  energy without entropy =     -219.44740980  energy(sigma->0) =     -219.44740980
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   14.0379: real time   14.0340
    CORREC:  cpu time   13.8609: real time   13.8609
    CHARGE:  cpu time    0.0280: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3577: real time   28.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4810789E-04  (-0.3994436E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4855448 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82151080
  -exchange      EXHF   =       677.43911676
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.13450902    -2618.80561031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76825525
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44745791 eV

  energy without entropy =     -219.44745791  energy(sigma->0) =     -219.44745791
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0415
    SETDIJ:  cpu time    0.3879: real time    0.3873
    TRIAL :  cpu time   14.0439: real time   14.0387
    CORREC:  cpu time   13.8539: real time   13.8642
    CHARGE:  cpu time    0.0290: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3577: real time   28.3647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3994368E-04  (-0.3143600E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4859515 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80188334
  -exchange      EXHF   =       677.43448938
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2618.06903398    -2620.74110253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78232801
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44749785 eV

  energy without entropy =     -219.44749785  energy(sigma->0) =     -219.44749785
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3871
    TRIAL :  cpu time   14.0429: real time   14.1705
    CORREC:  cpu time   13.8629: real time   13.8653
    CHARGE:  cpu time    0.0280: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3657: real time   28.4973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3143753E-04  (-0.2090295E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4863058 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78058369
  -exchange      EXHF   =       677.42926752
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2619.89789229    -2622.57073069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79766739
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44752929 eV

  energy without entropy =     -219.44752929  energy(sigma->0) =     -219.44752929
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3871
    TRIAL :  cpu time   14.0419: real time   14.0370
    CORREC:  cpu time   13.8539: real time   13.8617
    CHARGE:  cpu time    0.0280: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3547: real time   28.3612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2090325E-04  (-0.1801647E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4867158 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77273783
  -exchange      EXHF   =       677.42624551
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2621.39285662    -2624.06637311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.80183405
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44755019 eV

  energy without entropy =     -219.44755019  energy(sigma->0) =     -219.44755019
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   14.0339: real time   14.0315
    CORREC:  cpu time   13.8639: real time   13.8625
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3567: real time   29.0330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801731E-04  (-0.1155634E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4869661 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77665848
  -exchange      EXHF   =       677.42498279
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2623.17416271    -2625.84847627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.79587163
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44756821 eV

  energy without entropy =     -219.44756821  energy(sigma->0) =     -219.44756821
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0419: real time   14.0396
    CORREC:  cpu time   13.8639: real time   13.8704
    CHARGE:  cpu time    0.0280: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3667: real time   28.3719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155645E-04  (-0.9439980E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4871860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78945335
  -exchange      EXHF   =       677.42636156
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2624.25586027    -2626.93064099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.78399993
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44757977 eV

  energy without entropy =     -219.44757977  energy(sigma->0) =     -219.44757977
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0409: real time   14.0421
    CORREC:  cpu time   13.8669: real time   13.8640
    CHARGE:  cpu time    0.0290: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3687: real time   28.3673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9440011E-05  (-0.6711863E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80529510
  -exchange      EXHF   =       677.42856424
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2625.49306887    -2628.16822439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76999550
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44758921 eV

  energy without entropy =     -219.44758921  energy(sigma->0) =     -219.44758921
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time   14.0479: real time   14.0454
    CORREC:  cpu time   13.8579: real time   13.8639
    CHARGE:  cpu time    0.0290: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   28.3657: real time   28.3711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6711253E-05  (-0.4119030E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4873980 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81457680
  -exchange      EXHF   =       677.43005769
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2626.30899662    -2628.98431572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76205038
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44759592 eV

  energy without entropy =     -219.44759592  energy(sigma->0) =     -219.44759592
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3874
    TRIAL :  cpu time   14.0419: real time   14.0436
    CORREC:  cpu time   13.8659: real time   13.8631
    CHARGE:  cpu time    0.0280: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3667: real time   28.3705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4118446E-05  (-0.4180802E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81747043
  -exchange      EXHF   =       677.43040649
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2626.99493181    -2629.67032531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75943526
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44760004 eV

  energy without entropy =     -219.44760004  energy(sigma->0) =     -219.44760004
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0409: real time   14.0390
    CORREC:  cpu time   13.8589: real time   13.8590
    CHARGE:  cpu time    0.0280: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   28.3587: real time   28.3580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4180601E-05  (-0.3258812E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875073 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81675879
  -exchange      EXHF   =       677.43020216
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2627.62026086    -2630.29563064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75997048
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44760422 eV

  energy without entropy =     -219.44760422  energy(sigma->0) =     -219.44760422
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3859: real time    0.3872
    TRIAL :  cpu time   14.0319: real time   14.0389
    CORREC:  cpu time   13.8679: real time   13.8624
    CHARGE:  cpu time    0.0280: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   28.3587: real time   28.3628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3258566E-05  (-0.2084629E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875576 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81565001
  -exchange      EXHF   =       677.42992833
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.12680739    -2630.80213230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76085356
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44760747 eV

  energy without entropy =     -219.44760747  energy(sigma->0) =     -219.44760747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   14.0349: real time   14.0343
    CORREC:  cpu time   13.8649: real time   13.8603
    CHARGE:  cpu time    0.0280: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time   28.3587: real time   28.3564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2084476E-05  (-0.1414561E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875472 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81625334
  -exchange      EXHF   =       677.42986510
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.61560371    -2631.29091922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76019848
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44760956 eV

  energy without entropy =     -219.44760956  energy(sigma->0) =     -219.44760956
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0410: real time    0.0414
    SETDIJ:  cpu time    0.3879: real time    0.3871
    TRIAL :  cpu time   14.0349: real time   14.0435
    CORREC:  cpu time   13.8719: real time   13.8684
    CHARGE:  cpu time    0.0280: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3677: real time   28.3736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414575E-05  (-0.1330338E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81657961
  -exchange      EXHF   =       677.42997868
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.58713192    -2631.26240876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76002587
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44761097 eV

  energy without entropy =     -219.44761097  energy(sigma->0) =     -219.44761097
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0420: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time   14.0319: real time   14.0301
    CORREC:  cpu time   13.8519: real time   13.8502
    CHARGE:  cpu time    0.0290: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3447: real time   28.3417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330341E-05  (-0.1401491E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875314 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81708387
  -exchange      EXHF   =       677.43000791
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.71399240    -2631.38922897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75959244
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44761230 eV

  energy without entropy =     -219.44761230  energy(sigma->0) =     -219.44761230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0416
    SETDIJ:  cpu time    0.3869: real time    0.3874
    TRIAL :  cpu time   14.0319: real time   14.0361
    CORREC:  cpu time   13.8649: real time   13.8655
    CHARGE:  cpu time    0.0280: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   28.3557: real time   28.3632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401483E-05  (-0.1230491E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875206 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81650699
  -exchange      EXHF   =       677.42995457
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.73286338    -2631.40798372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76023362
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44761371 eV

  energy without entropy =     -219.44761371  energy(sigma->0) =     -219.44761371
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0415
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   14.0419: real time   14.0391
    CORREC:  cpu time   13.8669: real time   13.8666
    CHARGE:  cpu time    0.0290: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3697: real time   28.3677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1230495E-05  (-0.1350428E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4875133 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81449032
  -exchange      EXHF   =       677.42952915
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2628.87842102    -2631.55341701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76195045
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44761494 eV

  energy without entropy =     -219.44761494  energy(sigma->0) =     -219.44761494
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0415
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   14.0249: real time   14.0322
    CORREC:  cpu time   13.8639: real time   13.8652
    CHARGE:  cpu time    0.0280: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time   28.3467: real time   29.2007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350427E-05  (-0.8446135E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.81064226
  -exchange      EXHF   =       677.42868440
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2629.14416010    -2631.81900271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76510848
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44761629 eV

  energy without entropy =     -219.44761629  energy(sigma->0) =     -219.44761629
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0415
    SETDIJ:  cpu time    0.3879: real time    0.3873
    TRIAL :  cpu time   14.0479: real time   14.0444
    CORREC:  cpu time   13.8639: real time   13.8643
    CHARGE:  cpu time    0.0290: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   28.3727: real time   28.3704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8446116E-06  (-0.6368669E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.4874680 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.80758009
  -exchange      EXHF   =       677.42814700
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2629.21961211    -2631.89430767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76778115
  atomic energy  EATOM  =      2354.67695361
  ---------------------------------------------------
  free energy    TOTEN  =      -219.44761713 eV

  energy without entropy =     -219.44761713  energy(sigma->0) =     -219.44761713
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5104


 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 -86.8778       2 -86.8778       3 -86.8778       4 -86.8778       5 -79.4168
       6 -79.4168       7 -79.4168       8 -79.4168       9 -20.6477      10 -20.6478
      11 -20.6478      12 -20.6477      13 -17.8603      14 -17.8603      15 -17.8603
      16 -17.8603      17 -18.0567      18 -18.0567      19 -18.0567      20 -18.0567
      21 -17.9983      22 -17.9983      23 -17.9983      24 -17.9983
 
 
 
 E-fermi :  -7.8224     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2561      2.00000
      2     -33.2049      2.00000
      3     -32.4837      2.00000
      4     -32.4435      2.00000
      5     -21.4030      2.00000
      6     -21.2150      2.00000
      7     -21.0086      2.00000
      8     -20.7440      2.00000
      9     -15.7365      2.00000
     10     -15.4454      2.00000
     11     -14.5138      2.00000
     12     -14.5085      2.00000
     13     -13.4272      2.00000
     14     -13.3948      2.00000
     15     -12.7630      2.00000
     16     -12.7112      2.00000
     17     -12.6354      2.00000
     18     -12.3197      2.00000
     19     -11.9176      2.00000
     20     -11.7006      2.00000
     21     -10.0601      2.00000
     22      -9.9355      2.00000
     23      -9.2729      2.00000
     24      -8.9664      2.00000
     25      -8.7345      2.00000
     26      -8.1947      2.00000
     27      -8.0779      2.00000
     28      -7.9590      2.00000
     29       8.0783      0.00000
     30       8.3364      0.00000
     31       8.9873      0.00000
     32       9.4656      0.00000
     33      10.5611      0.00000
     34      11.8961      0.00000
     35      12.2886      0.00000
     36      12.3408      0.00000
     37      12.3924      0.00000
     38      13.0546      0.00000
     39      13.5947      0.00000
     40      13.7826      0.00000
     41      13.8552      0.00000
     42      14.5399      0.00000
     43      14.5701      0.00000
     44      14.8307      0.00000
     45      15.5023      0.00000
     46      15.4837      0.00000
     47      15.5819      0.00000
     48      15.7262      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2102      2.00000
      2     -33.2102      2.00000
      3     -32.4598      2.00000
      4     -32.4598      2.00000
      5     -21.2687      2.00000
      6     -21.2687      2.00000
      7     -21.2269      2.00000
      8     -21.2269      2.00000
      9     -15.5426      2.00000
     10     -15.5426      2.00000
     11     -14.1664      2.00000
     12     -14.1664      2.00000
     13     -13.5497      2.00000
     14     -13.5497      2.00000
     15     -12.9783      2.00000
     16     -12.9783      2.00000
     17     -12.1858      2.00000
     18     -12.1858      2.00000
     19     -11.9448      2.00000
     20     -11.9448      2.00000
     21      -9.9862      2.00000
     22      -9.9862      2.00000
     23      -8.6659      2.00000
     24      -8.6659      2.00000
     25      -8.3895      2.00000
     26      -8.3895      2.00000
     27      -7.9919      2.00000
     28      -7.9919      2.00000
     29       7.9011      0.00000
     30       7.9011      0.00000
     31       9.2809      0.00000
     32       9.2809      0.00000
     33      10.3378      0.00000
     34      10.3378      0.00000
     35      11.3202      0.00000
     36      11.3203      0.00000
     37      12.1725      0.00000
     38      12.1725      0.00000
     39      13.6046      0.00000
     40      13.6046      0.00000
     41      14.6361      0.00000
     42      14.6361      0.00000
     43      14.8367      0.00000
     44      14.8367      0.00000
     45      15.2545      0.00000
     46      15.2545      0.00000
     47      17.1230      0.00000
     48      17.1432      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8657      2.00000
      2     -32.8657      2.00000
      3     -32.8462      2.00000
      4     -32.8462      2.00000
      5     -21.1247      2.00000
      6     -21.1247      2.00000
      7     -21.0376      2.00000
      8     -21.0376      2.00000
      9     -15.1941      2.00000
     10     -15.1941      2.00000
     11     -15.0359      2.00000
     12     -15.0359      2.00000
     13     -13.2738      2.00000
     14     -13.2738      2.00000
     15     -12.7670      2.00000
     16     -12.7670      2.00000
     17     -12.4877      2.00000
     18     -12.4877      2.00000
     19     -11.7246      2.00000
     20     -11.7246      2.00000
     21     -10.0218      2.00000
     22     -10.0218      2.00000
     23      -9.3987      2.00000
     24      -9.3987      2.00000
     25      -8.5249      2.00000
     26      -8.5249      2.00000
     27      -8.0086      2.00000
     28      -8.0086      2.00000
     29       9.4127      0.00000
     30       9.4127      0.00000
     31      10.4879      0.00000
     32      10.4879      0.00000
     33      11.1832      0.00000
     34      11.1832      0.00000
     35      11.7860      0.00000
     36      11.7860      0.00000
     37      12.8418      0.00000
     38      12.8418      0.00000
     39      13.1370      0.00000
     40      13.1370      0.00000
     41      13.8219      0.00000
     42      13.8219      0.00000
     43      14.5480      0.00000
     44      14.5480      0.00000
     45      15.4206      0.00000
     46      15.4209      0.00000
     47      15.9622      0.00000
     48      16.1258      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8490      2.00000
      2     -32.8490      2.00000
      3     -32.8364      2.00000
      4     -32.8364      2.00000
      5     -21.2757      2.00000
      6     -21.2757      2.00000
      7     -21.1935      2.00000
      8     -21.1935      2.00000
      9     -15.0407      2.00000
     10     -15.0407      2.00000
     11     -14.7548      2.00000
     12     -14.7548      2.00000
     13     -13.5077      2.00000
     14     -13.5077      2.00000
     15     -13.1281      2.00000
     16     -13.1281      2.00000
     17     -12.0430      2.00000
     18     -12.0430      2.00000
     19     -12.0132      2.00000
     20     -12.0132      2.00000
     21      -9.4925      2.00000
     22      -9.4925      2.00000
     23      -9.4640      2.00000
     24      -9.4640      2.00000
     25      -8.2585      2.00000
     26      -8.2585      2.00000
     27      -8.0171      2.00000
     28      -8.0171      2.00000
     29       9.5420      0.00000
     30       9.5420      0.00000
     31       9.8014      0.00000
     32       9.8014      0.00000
     33      10.3825      0.00000
     34      10.3825      0.00000
     35      11.3035      0.00000
     36      11.3035      0.00000
     37      12.5175      0.00000
     38      12.5175      0.00000
     39      12.9350      0.00000
     40      12.9350      0.00000
     41      14.4080      0.00000
     42      14.4079      0.00000
     43      15.0141      0.00000
     44      15.0141      0.00000
     45      15.4312      0.00000
     46      15.4331      0.00000
     47      16.7297      0.00000
     48      17.1133      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.928   0.012  -0.065  -0.001   0.006   0.013  -0.000   0.003
  0.012  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.065   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.704   0.000   0.000  -1.311  -0.001
  0.006   0.001   0.001   0.000  -3.705  -0.002  -0.001  -1.307
  0.013   0.002   0.001   0.000  -0.002  -3.707  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.031   0.000
  0.003  -0.001  -0.000  -0.001  -1.307   0.009   0.000  28.028
  0.006  -0.002  -0.000  -0.001   0.009  -1.293   0.001  -0.007
 -0.000  -0.000  -0.000   1.022   0.000   0.001 -19.398  -0.000
 -0.000   0.001   0.000   0.000   1.019  -0.005  -0.000 -19.395
 -0.000   0.002   0.000   0.001  -0.005   1.011  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.013  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.000   0.001   0.020
  0.005   0.001   0.001   0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.349   0.077   0.203   0.018  -0.048  -0.116   0.000  -0.001  -0.002  -0.000  -0.000  -0.000   0.001  -0.002   0.003  -0.006
  0.077   0.005   0.010   0.003  -0.008  -0.018   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.203   0.010   0.052  -0.017   0.041   0.089  -0.001   0.003   0.007  -0.000   0.001   0.003  -0.001  -0.000  -0.002   0.005
  0.018   0.003  -0.017   1.136   0.007   0.020   0.053  -0.001   0.000   0.016  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.048  -0.008   0.041   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.017   0.000  -0.009   0.007   0.000  -0.016
 -0.116  -0.018   0.089   0.020  -0.141   0.864   0.000  -0.002   0.051  -0.000   0.000   0.018  -0.003  -0.009  -0.013   0.047
  0.000   0.000  -0.001   0.053  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001  -0.000   0.003  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002  -0.001   0.007   0.000  -0.002   0.051  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000   0.000  -0.000   0.016  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000  -0.000   0.001  -0.000   0.017   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.003  -0.000   0.000   0.018  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001   0.000  -0.001  -0.008  -0.009  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.049   0.007  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003   0.000  -0.002   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006  -0.001   0.005  -0.009  -0.016   0.047  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002  -0.001   0.005   0.002   0.048   0.015   0.000   0.002   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001   0.000
 -0.000   0.000   0.001   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001  -0.000   0.001  -0.005   0.001   0.008  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002   0.000  -0.004   0.006   0.011  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001   0.000  -0.004  -0.001  -0.032  -0.011  -0.000  -0.002  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time    0.0080: real time    0.0085
    FORHF :  cpu time   17.6683: real time   17.6736
    FORNL :  cpu time    0.5079: real time    0.5079
    FORCOR:  cpu time    0.4249: real time    0.4248
    OFIELD:  cpu time    0.0000: real time    0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.933E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.735E+01 -.134E+01 0.302E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.735E+01 0.134E+01 0.302E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.735E+01 -.134E+01 -.302E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.735E+01 0.134E+01 -.302E+01
   -.831E+02 0.292E+02 -.289E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.281E+02 0.479E+01
   0.831E+02 -.292E+02 -.289E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.281E+02 0.479E+01
   0.831E+02 0.292E+02 0.289E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.281E+02 -.479E+01
   -.831E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.281E+02 -.479E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.496E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.401E-01 -.472E+01 0.418E+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
 -----------------------------------------------------------------------------------------------
   0.218E-03 0.236E-04 -.174E-03   0.284E-13 -.284E-13 0.355E-13   -.355E-14 0.355E-14 -.178E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.674166     -0.992048     -1.332622
      1.53639      2.28621      5.36903         0.674166      0.992048     -1.332622
      3.97279      0.03434      3.49807         0.674166     -0.992048      1.332622
      3.33641      4.60676      7.93162        -0.674166      0.992048      1.332622
      2.16840      2.20452      1.52603         6.220976     -4.334850      0.401691
      0.26800      2.43658      5.95958        -6.220976      4.334850      0.401691
      2.70440      4.52507      2.90752        -6.220976     -4.334850     -0.401691
      4.60480      0.11603      7.34107         6.220976      4.334850     -0.401691
      2.40716      3.03203      2.05362        -0.717216     -1.969973     -1.330968
      0.02924      1.60907      6.48717         0.717216      1.969973     -1.330968
      2.46564      0.71148      2.37993         0.717216     -1.969973      1.330968
      4.84356      3.92962      6.81348        -0.717216      1.969973      1.330968
      0.73287      1.45081      0.35202        -0.097838      0.310282      0.209642
      1.70353      3.19029      4.78557         0.097838     -0.310282      0.209642
      4.13993      3.77136      4.08153         0.097838      0.310282     -0.209642
      3.16927      0.86974      8.51508        -0.097838     -0.310282     -0.209642
      0.14082      2.42126      1.66879        -0.621963      0.345194      0.453585
      2.29558      2.21984      6.10234         0.621963     -0.345194      0.453585
      4.73198      0.10071      2.76476         0.621963      0.345194     -0.453585
      2.57722      4.54039      7.19831        -0.621963     -0.345194     -0.453585
      0.89513      3.16894      0.24385        -0.194517      0.512089     -0.001690
      1.54127      1.47216      4.67739         0.194517     -0.512089     -0.001690
      3.97767      0.84839      4.18970         0.194517      0.512089      0.001690
      3.33153      3.79271      8.62325        -0.194517     -0.512089      0.001690
 -----------------------------------------------------------------------------------
    total drift:                                0.000218      0.000024     -0.000174


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.44761713 eV

  energy  without entropy=     -219.44761713  energy(sigma->0) =     -219.44761713
 


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


    POTLOK:  cpu time    0.4299: real time    0.5767


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


     LOOP+:  cpu time 1098.3310: real time 1102.8341
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   107871. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47244. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       5215. kBytes
   wavefun   :      11121. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1101.456
                            User time (sec):     1098.595
                          System time (sec):        2.861
                         Elapsed time (sec):     1106.080
  
                   Maximum memory used (kb):      232412.
                   Average memory used (kb):           0.
  
                          Minor page faults:       119679
                          Major page faults:            0
                 Voluntary context switches:        15237
 
 PROFILE, used timers:     171
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                         1106.083816                                1   1
    2      rspher_all                            0.004517                              1   2
    3      brgrid                                0.000137                              1   2
    4      fft3d_mpi                             0.997171                           1004   2
    5        fftbas_plan_mpi                       0.892623                         1004   3
    6          dfftw_execute                         0.400707                       3012   4
    7          map_backward                          0.210645                        924   4
    8            map_gather                            0.058553                      462   5
    9            map_scatter                           0.064052                      462   5
   10          map_forward                           0.249593                       1084   4
   11            map_gather                            0.080163                      619   5
   12            map_scatter                           0.069735                      619   5
   13      spher                                 0.040226                              1   2
   14      phase                                 0.031945                              5   2
   15      setdij_                               0.092816                             78   2
   16      proj                                  0.199500                              4   2
   17        proj1                                 0.199440                           12   3
   18      orthch                                0.019012                              1   2
   19        overl                                 0.000137                            4   3
   20        redis_proj                            0.001876                           12   3
   21        redis_pw                              0.011026                            8   3
   22        orth1                                 0.002725                            8   3
   23        lincom                                0.002447                            4   3
   24      redis_pw_over_bands                   0.000001                              1   2
   25      set_charge                            2.249430                             77   2
   26        soft_charge_sym                       1.934090                           77   3
   27          w1_copy                               0.073611                        616   4
   28          fftwav_mpi                            1.231980                        616   4
   29            fftwav                                1.231210                      616   5
   30              fft3d                                 0.991251                    616   6
   31          pw_charge                             0.323987                        616   4
   32          fft3d_mpi                             0.095994                         77   4
   33            fftbas_plan_mpi                       0.054513                       77   5
   34              dfftw_execute                         0.022726                    231   6
   35              map_backward                          0.029411                    154   6
   36                map_gather                            0.014314                  154   7
   37                map_scatter                           0.002023                  154   7
   38        depsum_sym                            0.118556                           77   3
   39          w1_copy                               0.091932                        924   4
   40        fft3d_mpi                             0.076070                           77   3
   41          fftbas_plan_mpi                       0.072437                         77   4
   42            dfftw_execute                         0.032143                      231   5
   43            map_backward                          0.037190                      154   5
   44              map_gather                            0.008386                     77   6
   45              map_scatter                           0.010487                     77   6
   46      set_dd_paw                           29.719527                             77   2
   47        set_rsgf_all                          0.000031                           77   3
   48      edwav                               534.701720                             76   2
   49        phase                                 2.145683                          304   3
   50        fock_acc                            505.343064                          456   3
   51          w1_gather_glb                         9.041333                        456   4
   52            w1_copy                               0.075786                      456   5
   53            fftwav_mpi                            0.869396                      456   5
   54              fftwav                                0.868971                    456   6
   55                fft3d                                 0.620356                  456   7
   56          w1_copy                               0.447695                       3648   4
   57          fftwav_mpi                            8.977447                       3648   4
   58            fftwav                                8.971400                     3648   5
   59              fft3d                                 6.810052                   3648   6
   60          fock_charge_mu                      114.961259                       3648   4
   61            racc0mu_hf                           32.408538                     3648   5
   62          fft3d_mpi                           211.854463                     116736   4
   63            fft3d                               211.647458                   116736   5
   64          apply_gfac_exchange                  25.682295                      58368   4
   65          vhamil_trace                         50.137537                      58368   4
   66          rpromu_hf                            15.513866                       3648   4
   67          calc_dllmm_trans                      8.725602                      58368   4
   68          overl_fock                            0.935457                      58368   4
   69          m_sum                                27.412987                        456   4
   70          overl1                                0.020551                        456   4
   71          vnlac0                                9.012722                        456   4
   72            gemm                                  7.680553                    10944   5
   73            work_mul_crexp                        1.297057                    10944   5
   74          fftext_mpi                            0.945769                        456   4
   75            fft3d_mpi                             0.788436                      456   5
   76              fft3d                                 0.787436                    456   6
   77        overl                                 0.021317                          760   3
   78        redis_proj                            0.162722                         3800   3
   79        redis_pw                              0.647313                         2280   3
   80        fftwav_mpi                            2.114553                          912   3
   81          fftwav                                2.113107                        912   4
   82            fft3d                                 1.465193                      912   5
   83        hamilt_local                          1.594098                          456   3
   84          vhamil                                0.757278                        456   4
   85          kinhamil                              0.834574                        456   4
   86            fftext_mpi                            0.802227                      456   5
   87              fft3d_mpi                             0.661373                    456   6
   88                fft3d                                 0.660550                  456   7
   89        orth1                                 0.121132                          456   3
   90        vnlac0                                8.851727                          456   3
   91          gemm                                  7.542518                      10944   4
   92          work_mul_crexp                        1.280284                      10944   4
   93        proj1                                 8.328104                          456   3
   94        eccp                                  1.308435                         1368   3
   95        w1_dscal                              0.184221                          456   3
   96        pdssyex_zheevx                        0.461366                          304   3
   97        lincom                                0.631291                          608   3
   98        orthch                                0.484909                           76   3
   99          overl                                 0.010996                        304   4
  100          redis_proj                            0.029215                        912   4
  101          orth1                                 0.228041                        608   4
  102          lincom                                0.170357                        304   4
  103        redis_pw_over_bands                   0.182315                           76   3
  104          redis_pw_all                          0.182254                         76   4
  105            redis_pw                              0.181902                      304   5
  106      eddiag                              508.329918                             38   2
  107        phase                                 1.004539                          152   3
  108        fock_acc                            506.160867                          456   3
  109          w1_gather_glb                         8.993033                        456   4
  110            w1_copy                               0.079167                      456   5
  111            fftwav_mpi                            0.885862                      456   5
  112              fftwav                                0.885401                    456   6
  113                fft3d                                 0.619573                  456   7
  114          w1_copy                               0.459619                       3648   4
  115          fftwav_mpi                            9.551078                       3648   4
  116            fftwav                                9.545228                     3648   5
  117              fft3d                                 7.344689                   3648   6
  118          fock_charge_mu                      114.934487                       3648   4
  119            racc0mu_hf                           32.237045                     3648   5
  120          fft3d_mpi                           212.023179                     116736   4
  121            fft3d                               211.813859                   116736   5
  122          apply_gfac_exchange                  25.468512                      58368   4
  123          vhamil_trace                         50.904303                      58368   4
  124          rpromu_hf                            15.401701                       3648   4
  125          calc_dllmm_trans                      8.657111                      58368   4
  126          overl_fock                            0.937281                      58368   4
  127          m_sum                                27.281344                        456   4
  128          overl1                                0.020396                        456   4
  129          vnlac0                                8.985296                        456   4
  130            gemm                                  7.674035                    10944   5
  131            work_mul_crexp                        1.278591                    10944   5
  132          fftext_mpi                            0.945797                        456   4
  133            fft3d_mpi                             0.784376                      456   5
  134              fft3d                                 0.783311                    456   6
  135        fftwav_mpi                            0.825460                          456   3
  136          fftwav                                0.825017                        456   4
  137            fft3d                                 0.680798                      456   5
  138        eccp                                  0.195226                          456   3
  139        w1_dot                                0.025724                          456   3
  140      force_and_stress                     18.621505                              1   2
  141        forloc                                0.008520                            1   3
  142        rspher_all                            0.019297                            3   3
  143        phase                                 0.027105                            4   3
  144        projxyz                               0.347695                            4   3
  145          phase                                 0.000001                          4   4
  146        w1_copy                               0.012124                          108   3
  147        fftwav_mpi                            0.257766                          108   3
  148          fftwav                                0.257595                        108   4
  149            fft3d                                 0.197049                      108   5
  150        fft3d_mpi                             6.205490                         3083   3
  151          fft3d                                 6.188737                       3072   4
  152          fftbas_plan_mpi                       0.009908                         11   4
  153            dfftw_execute                         0.004555                       33   5
  154            map_backward                          0.002726                       12   5
  155              map_gather                            0.000757                      6   6
  156              map_scatter                           0.000832                      6   6
  157            map_forward                           0.002280                       10   5
  158              map_gather                            0.000820                      5   6
  159              map_scatter                           0.000598                      5   6
  160        apply_gfac                            0.717901                         1536   3
  161        rpro1_hf                              4.684896                         6144   3
  162        calc_dllmm_trans                      1.359184                         6144   3
  163        eccp_nl_fock                          0.231503                       110592   3
  164        fornl                                 0.500920                            1   3
  165          phase                                 0.027694                          4   4
  166        fordep                                0.006507                            1   3
  167          setdij_                               0.006410                          6   4
  168        setdij_                               0.001041                            1   3
  169        set_dd_paw                            0.384311                            1   3
  170          set_rsgf_all                          0.000000                          1   4
  171        forhar                                0.003896                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 450.610314      248212
 fock_charge_mu                        165.250163        7296
 vhamil_trace                          101.041840      116736
 racc0mu_hf                             64.645583        7296
 m_sum                                  54.694331         912
 apply_gfac_exchange                    51.150806      116736
 fock_acc                               43.271812         912
 rpromu_hf                              30.915567        7296
 set_dd_paw                             30.103807          78
 gemm                                   22.897106       32832
 calc_dllmm_trans                       18.741897      122880
 w1_gather_glb                          16.124155         912
 total_time                             11.076392           1
 proj1                                   8.527544         468
 fftwav                                  5.968966       10300
 rpro1_hf                                4.684896        6144
 work_mul_crexp                          3.855932       32832
 force_and_stress                        3.853348           1
 phase                                   3.236967         473
 edwav                                   2.119471          76
 overl_fock                              1.872738      116736
 eccp                                    1.503661        1824
 w1_copy                                 1.239934        9856
 redis_pw                                0.840241        2592
 lincom                                  0.804095         916
 vhamil                                  0.757278         456
 apply_gfac                              0.717901        1536
 fft3d_mpi                               0.575720      239081
 fornl                                   0.473226           1
 pdssyex_zheevx                          0.461366         304
 dfftw_execute                           0.460131        3507
 fftext_mpi                              0.459608        1368
 orth1                                   0.351897        1072
 projxyz                                 0.347694           4
 pw_charge                               0.323987         616
 eccp_nl_fock                            0.231503      110592
 soft_charge_sym                         0.208519          77
 redis_proj                              0.193813        4724
 w1_dscal                                0.184221         456
 map_gather                              0.162993        1323
 map_scatter                             0.147727        1323
 set_charge                              0.120713          77
 map_backward                            0.120568        1244
 eddiag                                  0.118103          38
 map_forward                             0.100557        1094
 setdij_                                 0.100267          85
 vnlac0                                  0.096708        1368
 orthch                                  0.047101          77
 overl1                                  0.040946         912
 spher                                   0.040226           1
 fftbas_plan_mpi                         0.037505        1169
 overl                                   0.032450        1068
 kinhamil                                0.032346         456
 depsum_sym                              0.026624          77
 w1_dot                                  0.025724         456
 rspher_all                              0.023814           4
 fftwav_mpi                              0.015613       10300
 forloc                                  0.008520           1
 forhar                                  0.003896           1
 hamilt_local                            0.002246         456
 redis_pw_all                            0.000352          76
 brgrid                                  0.000137           1
 fordep                                  0.000097           1
 redis_pw_over_bands                     0.000062          77
 proj                                    0.000060           4
 set_rsgf_all                            0.000031          78
 ---------------------------------------------------------------
  summed up times    1106.08381605148     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                           1106.083816           1
 fock_acc                             1011.503931         912
 edwav                                 534.701720          76
 eddiag                                508.329918          38
 fft3d                                 450.610314      248212
 fft3d_mpi                             433.486552      239081
 fock_charge_mu                        229.895746        7296
 vhamil_trace                          101.041840      116736
 racc0mu_hf                             64.645583        7296
 m_sum                                  54.694331         912
 apply_gfac_exchange                    51.150806      116736
 rpromu_hf                              30.915567        7296
 set_dd_paw                             30.103838          78
 vnlac0                                 26.849746        1368
 fftwav_mpi                             24.713542       10300
 fftwav                                 24.697928       10300
 gemm                                   22.897106       32832
 calc_dllmm_trans                       18.741897      122880
 force_and_stress                       18.621505           1
 w1_gather_glb                          18.034366         912
 proj1                                   8.527544         468
 rpro1_hf                                4.684896        6144
 work_mul_crexp                          3.855932       32832
 phase                                   3.236967         473
 fftext_mpi                              2.693794        1368
 set_charge                              2.249430          77
 soft_charge_sym                         1.934090          77
 overl_fock                              1.872738      116736
 hamilt_local                            1.594098         456
 eccp                                    1.503661        1824
 w1_copy                                 1.239934        9856
 fftbas_plan_mpi                         1.029481        1169
 redis_pw                                0.840241        2592
 kinhamil                                0.834574         456
 lincom                                  0.804095         916
 vhamil                                  0.757278         456
 apply_gfac                              0.717901        1536
 orthch                                  0.503921          77
 fornl                                   0.500920           1
 pdssyex_zheevx                          0.461366         304
 dfftw_execute                           0.460131        3507
 orth1                                   0.351897        1072
 projxyz                                 0.347695           4
 pw_charge                               0.323987         616
 map_backward                            0.279972        1244
 map_forward                             0.251873        1094
 eccp_nl_fock                            0.231503      110592
 proj                                    0.199500           4
 redis_proj                              0.193813        4724
 w1_dscal                                0.184221         456
 redis_pw_over_bands                     0.182316          77
 redis_pw_all                            0.182254          76
 map_gather                              0.162993        1323
 map_scatter                             0.147727        1323
 depsum_sym                              0.118556          77
 setdij_                                 0.100267          85
 overl1                                  0.040946         912
 spher                                   0.040226           1
 overl                                   0.032450        1068
 w1_dot                                  0.025724         456
 rspher_all                              0.023814           4
 forloc                                  0.008520           1
 fordep                                  0.006507           1
 forhar                                  0.003896           1
 brgrid                                  0.000137           1
 set_rsgf_all                            0.000031          78
 ---------------------------------------------------------------
 
Profiling took   0.496180  0.187192  0.003757  0.003694 seconds
Profiling took   0.692187 seconds
