 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:02:06
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0166 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: C D4 O                                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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 = 115200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3657
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   72
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  144
   support grid    NGXF=    80 NGYF=   80 NGZF=  144
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 14.33, 13.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 28.66, 27.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    40 NGY =   38 NGZ =   72
 SYSTEM =  C                                       
 POSCAR =  C D4 O                                  

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

 Electronic Relaxation 1
   ENCUT  = 1100.0 eV  80.85 Ry    8.99 a.u.  13.18 12.55 23.98*2*pi/ulx,y,z
   ENINI  = 1100.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


  energy-cutoff  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 
 old parameters found on file WAVECAR:
  energy-cutoff  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.00000000       0.250
   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:   16617
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   16630
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   16634
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   16648

 maximum and minimum number of plane-waves per node :     16648    16617

 maximum number of plane-waves:     16648
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   12   IZMAX=   23
   IXMIN=  -13   IYMIN=  -13   IZMIN=  -23

 WARNING: aliasing errors must be expected set NGX to  54 to avoid them
 WARNING: aliasing errors must be expected set NGY to  52 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  94 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.676 (default was   0.541)
       energy cutoff for augmentation   4400.0
 for species   2 augmentation radius   0.698 (default was   0.559)
       energy cutoff for augmentation   4400.0
 for species   3 augmentation radius   0.588 (default was   0.553)
       energy cutoff for augmentation   4400.0
 Maximum index for augmentation-charges in exchange          807
 HFRCUT set to (new)   5.76391397527177     
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    96465. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41573. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       3423. kBytes
   wavefun   :       9813. kBytes
 
     INWAV:  cpu time    0.1750: real time    0.1750
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 25   NGZ = 47
  (NGX  = 80   NGY  = 80   NGZ  =144)
  gives a total of  31725 points

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


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


 Maximum index for augmentation-charges          269 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0350: real time    0.0372
    SETDIJ:  cpu time    0.3879: real time    0.3875
    TRIAL :  cpu time   11.6182: real time   11.7151
    CORREC:  cpu time   11.4933: real time   11.4939
    CHARGE:  cpu time    0.0230: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.5614: real time   23.6612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170118E+03  (-0.1249637E+01)
 number of electron      55.9999996 magnetization 
 augmentation part        0.4116944 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.71045644
  -exchange      EXHF   =       670.55582349
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2638.64557265    -2641.42853806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -893.43265339
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -217.01179882 eV

  energy without entropy =     -217.01179882  energy(sigma->0) =     -217.01179882
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4943: real time   11.4955
    CORREC:  cpu time   11.4163: real time   11.4114
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3545: real time   23.3533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248813E+01  (-0.5240284E+00)
 number of electron      55.9999996 magnetization 
 augmentation part        0.4164964 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.50466110
  -exchange      EXHF   =       671.42705462
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2437.82075759    -2440.29120839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -905.07100797
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -218.26061232 eV

  energy without entropy =     -218.26061232  energy(sigma->0) =     -218.26061232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0327
    SETDIJ:  cpu time    0.3889: real time    0.3871
    TRIAL :  cpu time   11.4803: real time   11.4870
    CORREC:  cpu time   11.4233: real time   11.4251
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3494: real time   23.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5191349E+00  (-0.4279816E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4633988 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.71362976
  -exchange      EXHF   =       672.45744957
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.55232313    -2604.04697182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -906.38737129
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -218.77974723 eV

  energy without entropy =     -218.77974723  energy(sigma->0) =     -218.77974723
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4883: real time   11.4856
    CORREC:  cpu time   11.4203: real time   11.4203
    CHARGE:  cpu time    0.0210: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.3524: real time   23.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4380287E+00  (-0.7393625E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4665526 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1229.14108021
  -exchange      EXHF   =       675.45034541
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.25924759    -2600.88256198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.26217967
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.21777592 eV

  energy without entropy =     -219.21777592  energy(sigma->0) =     -219.21777592
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4893: real time   11.4848
    CORREC:  cpu time   11.4193: real time   11.4262
    CHARGE:  cpu time    0.0220: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time   23.3545: real time   23.3579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7361680E-01  (-0.7803933E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4683442 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.07152106
  -exchange      EXHF   =       675.85632430
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2569.14789196    -2571.77842637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -898.80411450
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.29139273 eV

  energy without entropy =     -219.29139273  energy(sigma->0) =     -219.29139273
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4803: real time   11.4820
    CORREC:  cpu time   11.4223: real time   11.4180
    CHARGE:  cpu time    0.0230: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time   23.3494: real time   23.3489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7821584E-01  (-0.1930707E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4715350 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1230.20141050
  -exchange      EXHF   =       676.15681852
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2573.70449309    -2576.33213326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -899.05582936
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.36960857 eV

  energy without entropy =     -219.36960857  energy(sigma->0) =     -219.36960857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4863: real time   11.4882
    CORREC:  cpu time   11.4213: real time   11.4170
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3525: real time   23.3516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1935623E-01  (-0.2483975E-01)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4729049 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1231.95497963
  -exchange      EXHF   =       676.57819066
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.86011762    -2601.49771081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -897.73303556
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.38896479 eV

  energy without entropy =     -219.38896479  energy(sigma->0) =     -219.38896479
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3871
    TRIAL :  cpu time   11.4883: real time   11.4932
    CORREC:  cpu time   11.4353: real time   11.4377
    CHARGE:  cpu time    0.0220: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time   23.3684: real time   23.3774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2484021E-01  (-0.5511447E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4735707 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.05358977
  -exchange      EXHF   =       677.34829446
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2597.85741924    -2600.50598643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.41839544
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41380501 eV

  energy without entropy =     -219.41380501  energy(sigma->0) =     -219.41380501
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3874
    TRIAL :  cpu time   11.4963: real time   11.4914
    CORREC:  cpu time   11.4263: real time   11.4261
    CHARGE:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   23.3674: real time   23.3640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5514376E-02  (-0.5219186E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4761212 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1235.16900583
  -exchange      EXHF   =       677.42641927
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2591.34250946    -2593.99369675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.38399846
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.41931938 eV

  energy without entropy =     -219.41931938  energy(sigma->0) =     -219.41931938
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0330
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4863: real time   11.4841
    CORREC:  cpu time   11.4203: real time   11.4247
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3525: real time   23.3563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5219087E-02  (-0.1541675E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4779170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.83789499
  -exchange      EXHF   =       677.41180162
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2593.30833113    -2595.96526924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69995992
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42453847 eV

  energy without entropy =     -219.42453847  energy(sigma->0) =     -219.42453847
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0327
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4853: real time   11.4874
    CORREC:  cpu time   11.4303: real time   11.4266
    CHARGE:  cpu time    0.0230: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.3604: real time   23.3610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540005E-02  (-0.1385537E-02)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4797179 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74920562
  -exchange      EXHF   =       677.40498096
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2598.52216923    -2601.18295238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77952359
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42607847 eV

  energy without entropy =     -219.42607847  energy(sigma->0) =     -219.42607847
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4873: real time   11.4856
    CORREC:  cpu time   11.4353: real time   11.4337
    CHARGE:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   23.3664: real time   23.3662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385909E-02  (-0.5829354E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4801614 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77067720
  -exchange      EXHF   =       677.42044660
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.86317374    -2604.52805568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77080477
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42746438 eV

  energy without entropy =     -219.42746438  energy(sigma->0) =     -219.42746438
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4683: real time   11.4769
    CORREC:  cpu time   11.4123: real time   11.4192
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3255: real time   23.3424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5824878E-03  (-0.3410056E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4803728 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.82186472
  -exchange      EXHF   =       677.43738912
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2600.44876298    -2603.11495429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.73583290
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42804687 eV

  energy without entropy =     -219.42804687  energy(sigma->0) =     -219.42804687
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4973: real time   11.4922
    CORREC:  cpu time   11.4373: real time   11.4359
    CHARGE:  cpu time    0.0220: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.3804: real time   23.3746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3410312E-03  (-0.2572449E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4810331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.87974957
  -exchange      EXHF   =       677.45181837
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2599.47888618    -2602.14605886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.69173696
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42838790 eV

  energy without entropy =     -219.42838790  energy(sigma->0) =     -219.42838790
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4963: real time   11.4958
    CORREC:  cpu time   11.4223: real time   11.4214
    CHARGE:  cpu time    0.0230: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.3644: real time   23.3637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2571881E-03  (-0.1211874E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4816162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.91044930
  -exchange      EXHF   =       677.45649043
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2601.96279371    -2604.63189689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.66403597
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42864509 eV

  energy without entropy =     -219.42864509  energy(sigma->0) =     -219.42864509
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0327
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   11.4903: real time   11.4959
    CORREC:  cpu time   11.4293: real time   11.4274
    CHARGE:  cpu time    0.0230: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.3624: real time   23.3694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1211513E-03  (-0.1082147E-03)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4820867 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.89564081
  -exchange      EXHF   =       677.45188406
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2604.59964262    -2607.27028522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.67281982
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42876624 eV

  energy without entropy =     -219.42876624  energy(sigma->0) =     -219.42876624
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4943: real time   11.4920
    CORREC:  cpu time   11.4403: real time   11.4398
    CHARGE:  cpu time    0.0230: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time   23.3794: real time   23.3787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082304E-03  (-0.7121447E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4824939 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.83785432
  -exchange      EXHF   =       677.44108586
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2605.65678436    -2608.32875212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.71859119
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42887447 eV

  energy without entropy =     -219.42887447  energy(sigma->0) =     -219.42887447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time   11.5023: real time   11.4971
    CORREC:  cpu time   11.4183: real time   11.4285
    CHARGE:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   23.3634: real time   23.3709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7120807E-04  (-0.4882597E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4830566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79953107
  -exchange      EXHF   =       677.43446997
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2606.09816118    -2608.77122465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.74927404
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42894568 eV

  energy without entropy =     -219.42894568  energy(sigma->0) =     -219.42894568
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0340: real time    0.0328
    SETDIJ:  cpu time    0.3859: real time    0.3872
    TRIAL :  cpu time   11.5003: real time   11.4970
    CORREC:  cpu time   11.4323: real time   11.4306
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3764: real time   23.3731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4882581E-04  (-0.4612797E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4837726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79075610
  -exchange      EXHF   =       677.43235572
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2607.48063389    -2610.15503943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75464152
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42899450 eV

  energy without entropy =     -219.42899450  energy(sigma->0) =     -219.42899450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3873
    TRIAL :  cpu time   11.4973: real time   11.4959
    CORREC:  cpu time   11.4283: real time   11.4241
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3684: real time   23.3675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4612734E-04  (-0.2645841E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4841919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.79002494
  -exchange      EXHF   =       677.43126459
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2609.41445302    -2612.09047927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75270696
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42904063 eV

  energy without entropy =     -219.42904063  energy(sigma->0) =     -219.42904063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4873: real time   11.4929
    CORREC:  cpu time   11.4343: real time   11.4357
    CHARGE:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   23.3674: real time   23.3751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2645899E-04  (-0.2246577E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4845410 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.78240849
  -exchange      EXHF   =       677.42919572
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2610.63107465    -2613.30801767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75736424
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42906709 eV

  energy without entropy =     -219.42906709  energy(sigma->0) =     -219.42906709
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4943: real time   11.4915
    CORREC:  cpu time   11.4293: real time   11.4287
    CHARGE:  cpu time    0.0220: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.3674: real time   23.3668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2246533E-04  (-0.1534535E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4848037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76658052
  -exchange      EXHF   =       677.42534422
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2611.89562600    -2614.57330741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76862478
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42908956 eV

  energy without entropy =     -219.42908956  energy(sigma->0) =     -219.42908956
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4953: real time   11.4898
    CORREC:  cpu time   11.4323: real time   11.4380
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3714: real time   23.3743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534580E-04  (-0.1012293E-04)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4850219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75371707
  -exchange      EXHF   =       677.42196093
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2612.89632004    -2615.57455245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77756928
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42910490 eV

  energy without entropy =     -219.42910490  energy(sigma->0) =     -219.42910490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0327
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4843: real time   11.4856
    CORREC:  cpu time   11.4323: real time   11.4300
    CHARGE:  cpu time    0.0230: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time   23.3604: real time   23.6510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012376E-04  (-0.9190258E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4852914 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.74987589
  -exchange      EXHF   =       677.42032801
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2613.65207185    -2616.33076486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77932707
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42911503 eV

  energy without entropy =     -219.42911503  energy(sigma->0) =     -219.42911503
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3879
    TRIAL :  cpu time   11.4863: real time   11.4860
    CORREC:  cpu time   11.4263: real time   11.4219
    CHARGE:  cpu time    0.0220: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3574: real time   23.3550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9190405E-05  (-0.5012514E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4854699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.75566239
  -exchange      EXHF   =       677.42019552
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2614.64300971    -2617.32227148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.77284851
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42912422 eV

  energy without entropy =     -219.42912422  energy(sigma->0) =     -219.42912422
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3889: real time    0.3872
    TRIAL :  cpu time   11.4843: real time   11.4876
    CORREC:  cpu time   11.4183: real time   11.4220
    CHARGE:  cpu time    0.0220: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time   23.3484: real time   23.3560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5012829E-05  (-0.4629423E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4856258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.76511922
  -exchange      EXHF   =       677.42117847
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2615.38955224    -2618.06918084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.76401281
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42912923 eV

  energy without entropy =     -219.42912923  energy(sigma->0) =     -219.42912923
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0327
    SETDIJ:  cpu time    0.3869: real time    0.3872
    TRIAL :  cpu time   11.4813: real time   11.4762
    CORREC:  cpu time   11.4193: real time   11.4193
    CHARGE:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   23.3455: real time   23.3418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4629455E-05  (-0.2476328E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4856894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77516911
  -exchange      EXHF   =       677.42249915
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.08721279    -2618.76713772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75499190
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42913386 eV

  energy without entropy =     -219.42913386  energy(sigma->0) =     -219.42913386
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4793: real time   11.4755
    CORREC:  cpu time   11.4123: real time   11.4212
    CHARGE:  cpu time    0.0220: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time   23.3355: real time   23.3431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2476390E-05  (-0.1945296E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4857251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77804612
  -exchange      EXHF   =       677.42290956
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.43382541    -2619.11384407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75243404
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42913634 eV

  energy without entropy =     -219.42913634  energy(sigma->0) =     -219.42913634
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3889: real time    0.3872
    TRIAL :  cpu time   11.4763: real time   13.1857
    CORREC:  cpu time   11.4123: real time   11.4100
    CHARGE:  cpu time    0.0220: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.3345: real time   25.0421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1945308E-05  (-0.1356678E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4857690 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77778513
  -exchange      EXHF   =       677.42288626
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2616.70931567    -2619.38935389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75265413
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42913828 eV

  energy without entropy =     -219.42913828  energy(sigma->0) =     -219.42913828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0328
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   11.4803: real time   11.4801
    CORREC:  cpu time   11.4183: real time   11.4158
    CHARGE:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   23.3435: real time   23.3424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356645E-05  (-0.1022994E-05)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4858053 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77724699
  -exchange      EXHF   =       677.42270815
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2617.07009475    -2619.75016818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75298030
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42913964 eV

  energy without entropy =     -219.42913964  energy(sigma->0) =     -219.42913964
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0328
    SETDIJ:  cpu time    0.3879: real time    0.3872
    TRIAL :  cpu time   11.4743: real time   11.4796
    CORREC:  cpu time   11.4153: real time   11.4194
    CHARGE:  cpu time    0.0210: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time   23.3345: real time   23.3458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022953E-05  (-0.8275812E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4858355 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77778608
  -exchange      EXHF   =       677.42277497
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2617.35247343    -2620.03256599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75248991
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42914066 eV

  energy without entropy =     -219.42914066  energy(sigma->0) =     -219.42914066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0330: real time    0.0327
    SETDIJ:  cpu time    0.3869: real time    0.3871
    TRIAL :  cpu time   11.4933: real time   11.4893
    CORREC:  cpu time   11.4333: real time   11.4342
    CHARGE:  cpu time    0.0210: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   23.3704: real time   23.3700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8275483E-06  (-0.4561930E-06)
 number of electron      55.9999995 magnetization 
 augmentation part        0.4858347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1234.77939332
  -exchange      EXHF   =       677.42307269
  -V(xc)+E(xc)   XCENC  =         0.00000000
  PAW double counting   =      2617.57062882    -2620.25072631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -895.75117629
  atomic energy  EATOM  =      2354.66111387
  ---------------------------------------------------
  free energy    TOTEN  =      -219.42914149 eV

  energy without entropy =     -219.42914149  energy(sigma->0) =     -219.42914149
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5442


 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 -86.8823       2 -86.8823       3 -86.8823       4 -86.8823       5 -79.4170
       6 -79.4170       7 -79.4170       8 -79.4170       9 -20.6479      10 -20.6479
      11 -20.6479      12 -20.6479      13 -17.8608      14 -17.8607      15 -17.8608
      16 -17.8608      17 -18.0570      18 -18.0570      19 -18.0570      20 -18.0570
      21 -17.9986      22 -17.9986      23 -17.9986      24 -17.9986
 
 
 
 E-fermi :  -7.8153     XC(G=0):   0.0000     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2562      2.00000
      2     -33.2050      2.00000
      3     -32.4839      2.00000
      4     -32.4436      2.00000
      5     -21.4026      2.00000
      6     -21.2146      2.00000
      7     -21.0082      2.00000
      8     -20.7436      2.00000
      9     -15.7360      2.00000
     10     -15.4449      2.00000
     11     -14.5133      2.00000
     12     -14.5081      2.00000
     13     -13.4269      2.00000
     14     -13.3946      2.00000
     15     -12.7627      2.00000
     16     -12.7109      2.00000
     17     -12.6350      2.00000
     18     -12.3192      2.00000
     19     -11.9171      2.00000
     20     -11.7003      2.00000
     21     -10.0598      2.00000
     22      -9.9353      2.00000
     23      -9.2724      2.00000
     24      -8.9659      2.00000
     25      -8.7341      2.00000
     26      -8.1943      2.00000
     27      -8.0774      2.00000
     28      -7.9584      2.00000
     29       8.0793      0.00000
     30       8.3365      0.00000
     31       8.9874      0.00000
     32       9.4662      0.00000
     33      10.5613      0.00000
     34      11.8965      0.00000
     35      12.2889      0.00000
     36      12.3409      0.00000
     37      12.3925      0.00000
     38      13.0547      0.00000
     39      13.5950      0.00000
     40      13.7827      0.00000
     41      13.8555      0.00000
     42      14.5399      0.00000
     43      14.5704      0.00000
     44      14.8316      0.00000
     45      15.5027      0.00000
     46      15.5795      0.00000
     47      15.7260      0.00000
     48      15.9444      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.2103      2.00000
      2     -33.2103      2.00000
      3     -32.4599      2.00000
      4     -32.4599      2.00000
      5     -21.2683      2.00000
      6     -21.2683      2.00000
      7     -21.2265      2.00000
      8     -21.2265      2.00000
      9     -15.5421      2.00000
     10     -15.5421      2.00000
     11     -14.1659      2.00000
     12     -14.1659      2.00000
     13     -13.5494      2.00000
     14     -13.5494      2.00000
     15     -12.9780      2.00000
     16     -12.9780      2.00000
     17     -12.1855      2.00000
     18     -12.1854      2.00000
     19     -11.9443      2.00000
     20     -11.9443      2.00000
     21      -9.9859      2.00000
     22      -9.9859      2.00000
     23      -8.6655      2.00000
     24      -8.6655      2.00000
     25      -8.3891      2.00000
     26      -8.3891      2.00000
     27      -7.9914      2.00000
     28      -7.9914      2.00000
     29       7.9017      0.00000
     30       7.9017      0.00000
     31       9.2810      0.00000
     32       9.2810      0.00000
     33      10.3383      0.00000
     34      10.3383      0.00000
     35      11.3204      0.00000
     36      11.3204      0.00000
     37      12.1726      0.00000
     38      12.1726      0.00000
     39      13.6047      0.00000
     40      13.6047      0.00000
     41      14.6363      0.00000
     42      14.6363      0.00000
     43      14.8367      0.00000
     44      14.8367      0.00000
     45      15.2547      0.00000
     46      15.2547      0.00000
     47      17.1136      0.00000
     48      17.1463      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8658      2.00000
      2     -32.8658      2.00000
      3     -32.8464      2.00000
      4     -32.8464      2.00000
      5     -21.1244      2.00000
      6     -21.1244      2.00000
      7     -21.0372      2.00000
      8     -21.0372      2.00000
      9     -15.1936      2.00000
     10     -15.1936      2.00000
     11     -15.0354      2.00000
     12     -15.0354      2.00000
     13     -13.2736      2.00000
     14     -13.2736      2.00000
     15     -12.7667      2.00000
     16     -12.7667      2.00000
     17     -12.4873      2.00000
     18     -12.4873      2.00000
     19     -11.7242      2.00000
     20     -11.7242      2.00000
     21     -10.0215      2.00000
     22     -10.0215      2.00000
     23      -9.3983      2.00000
     24      -9.3983      2.00000
     25      -8.5244      2.00000
     26      -8.5244      2.00000
     27      -8.0081      2.00000
     28      -8.0081      2.00000
     29       9.4130      0.00000
     30       9.4130      0.00000
     31      10.4880      0.00000
     32      10.4880      0.00000
     33      11.1837      0.00000
     34      11.1837      0.00000
     35      11.7861      0.00000
     36      11.7861      0.00000
     37      12.8418      0.00000
     38      12.8418      0.00000
     39      13.1370      0.00000
     40      13.1371      0.00000
     41      13.8220      0.00000
     42      13.8220      0.00000
     43      14.5481      0.00000
     44      14.5481      0.00000
     45      15.4216      0.00000
     46      15.4217      0.00000
     47      15.9659      0.00000
     48      15.9758      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8491      2.00000
      2     -32.8491      2.00000
      3     -32.8366      2.00000
      4     -32.8366      2.00000
      5     -21.2753      2.00000
      6     -21.2753      2.00000
      7     -21.1931      2.00000
      8     -21.1931      2.00000
      9     -15.0402      2.00000
     10     -15.0402      2.00000
     11     -14.7543      2.00000
     12     -14.7543      2.00000
     13     -13.5075      2.00000
     14     -13.5075      2.00000
     15     -13.1279      2.00000
     16     -13.1279      2.00000
     17     -12.0426      2.00000
     18     -12.0426      2.00000
     19     -12.0128      2.00000
     20     -12.0128      2.00000
     21      -9.4922      2.00000
     22      -9.4922      2.00000
     23      -9.4637      2.00000
     24      -9.4636      2.00000
     25      -8.2580      2.00000
     26      -8.2580      2.00000
     27      -8.0166      2.00000
     28      -8.0166      2.00000
     29       9.5427      0.00000
     30       9.5427      0.00000
     31       9.8016      0.00000
     32       9.8016      0.00000
     33      10.3825      0.00000
     34      10.3825      0.00000
     35      11.3037      0.00000
     36      11.3037      0.00000
     37      12.5176      0.00000
     38      12.5176      0.00000
     39      12.9356      0.00000
     40      12.9356      0.00000
     41      14.4080      0.00000
     42      14.4083      0.00000
     43      15.0143      0.00000
     44      15.0143      0.00000
     45      15.4325      0.00000
     46      15.4493      0.00000
     47      16.7432      0.00000
     48      17.1595      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.928   0.012  -0.065  -0.001   0.006   0.013  -0.000   0.003
  0.012  -0.108   0.682  -0.000   0.001   0.002   0.000  -0.001
 -0.065   0.682   0.226  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.704   0.000   0.000  -1.311  -0.001
  0.006   0.001   0.001   0.000  -3.705  -0.002  -0.001  -1.307
  0.013   0.002   0.001   0.000  -0.002  -3.707  -0.001   0.009
 -0.000   0.000   0.000  -1.311  -0.001  -0.001  28.031   0.000
  0.003  -0.001  -0.000  -0.001  -1.307   0.009   0.000  28.028
  0.006  -0.002  -0.000  -0.001   0.009  -1.293   0.001  -0.007
 -0.000  -0.000  -0.000   1.022   0.000   0.001 -19.398  -0.000
 -0.000   0.001   0.000   0.000   1.019  -0.005  -0.000 -19.395
 -0.000   0.002   0.000   0.001  -0.005   1.011  -0.001   0.006
 -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.021   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.013  -0.002
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.012
  0.005   0.001   0.001   0.000  -0.001  -0.000   0.001   0.020
  0.005   0.001   0.001   0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.000   0.000  -0.003  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000  -0.002   0.000  -0.000  -0.003   0.000
  0.001   0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.003
 -0.002  -0.000  -0.000  -0.000  -0.003  -0.001  -0.000  -0.004
 -0.002  -0.000  -0.000  -0.000   0.001  -0.002  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.355   0.068   0.235   0.018  -0.049  -0.118   0.000  -0.001  -0.003  -0.000  -0.000  -0.001   0.001  -0.002   0.003  -0.006
  0.068   0.004   0.011   0.002  -0.006  -0.013   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.235   0.011   0.057  -0.014   0.034   0.073  -0.001   0.003   0.006  -0.000   0.001   0.003  -0.001  -0.000  -0.001   0.004
  0.018   0.002  -0.014   1.135   0.007   0.020   0.053  -0.001   0.000   0.017  -0.000  -0.000  -0.008  -0.049   0.007  -0.009
 -0.049  -0.006   0.034   0.007   1.074  -0.141  -0.001   0.054  -0.002  -0.000   0.018   0.000  -0.009   0.007   0.000  -0.016
 -0.118  -0.013   0.073   0.020  -0.141   0.864   0.000  -0.002   0.051  -0.000   0.000   0.019  -0.003  -0.009  -0.013   0.047
  0.000   0.000  -0.001   0.053  -0.001   0.000   0.003  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.001  -0.000   0.003  -0.001   0.054  -0.002  -0.000   0.003   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003  -0.000   0.006   0.000  -0.002   0.051  -0.000   0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.003
 -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.000  -0.000   0.001  -0.000   0.018   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.000   0.003  -0.000   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.001  -0.008  -0.009  -0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.049   0.007  -0.009  -0.002   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.003  -0.000  -0.000
  0.003   0.000  -0.001   0.007   0.000  -0.013   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.006  -0.001   0.004  -0.009  -0.016   0.047  -0.000  -0.000   0.003  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.003
 -0.002  -0.000   0.004   0.002   0.048   0.015   0.000   0.002   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001   0.000
 -0.000   0.000   0.001   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.001  -0.000   0.001  -0.005   0.001   0.008  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002   0.000  -0.003   0.006   0.011  -0.032   0.000   0.000  -0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001   0.000  -0.004  -0.001  -0.032  -0.011  -0.000  -0.002  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time    0.0080: real time    0.0080
    FORHF :  cpu time   14.6808: real time   14.6796
    FORNL :  cpu time    0.4419: real time    0.4414
    FORCOR:  cpu time    0.4159: real time    0.4167
    OFIELD:  cpu time    0.0010: real time    0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.933E+02 -.115E+02 0.420E+02   -.103E+03 0.121E+02 -.470E+02   0.733E+01 -.133E+01 0.301E+01
   -.933E+02 0.115E+02 0.420E+02   0.103E+03 -.121E+02 -.470E+02   -.733E+01 0.133E+01 0.301E+01
   -.933E+02 -.115E+02 -.420E+02   0.103E+03 0.121E+02 0.470E+02   -.733E+01 -.133E+01 -.301E+01
   0.933E+02 0.115E+02 -.420E+02   -.103E+03 -.121E+02 0.470E+02   0.733E+01 0.133E+01 -.301E+01
   -.831E+02 0.292E+02 -.288E+01   0.115E+03 -.638E+02 -.186E+01   -.233E+02 0.282E+02 0.481E+01
   0.831E+02 -.292E+02 -.288E+01   -.115E+03 0.638E+02 -.186E+01   0.233E+02 -.282E+02 0.481E+01
   0.831E+02 0.292E+02 0.288E+01   -.115E+03 -.638E+02 0.186E+01   0.233E+02 0.282E+02 -.481E+01
   -.831E+02 -.292E+02 0.289E+01   0.115E+03 0.638E+02 0.186E+01   -.233E+02 -.282E+02 -.481E+01
   -.195E+02 -.455E+02 -.321E+02   0.208E+02 0.498E+02 0.348E+02   -.194E+01 -.602E+01 -.392E+01
   0.195E+02 0.455E+02 -.321E+02   -.208E+02 -.498E+02 0.348E+02   0.194E+01 0.602E+01 -.392E+01
   0.195E+02 -.455E+02 0.321E+02   -.208E+02 0.498E+02 -.348E+02   0.194E+01 -.602E+01 0.392E+01
   -.195E+02 0.455E+02 0.321E+02   0.208E+02 -.498E+02 -.348E+02   -.194E+01 0.602E+01 0.392E+01
   0.125E+02 0.376E+02 0.250E+02   -.135E+02 -.425E+02 -.283E+02   0.945E+00 0.496E+01 0.329E+01
   -.125E+02 -.376E+02 0.250E+02   0.135E+02 0.425E+02 -.283E+02   -.945E+00 -.496E+01 0.329E+01
   -.125E+02 0.376E+02 -.250E+02   0.135E+02 -.425E+02 0.283E+02   -.945E+00 0.496E+01 -.329E+01
   0.125E+02 -.376E+02 -.250E+02   -.135E+02 0.425E+02 0.283E+02   0.945E+00 -.496E+01 -.329E+01
   0.400E+02 -.349E+01 -.308E+02   -.455E+02 0.416E+01 0.359E+02   0.467E+01 -.308E+00 -.443E+01
   -.400E+02 0.349E+01 -.308E+02   0.455E+02 -.416E+01 0.359E+02   -.467E+01 0.308E+00 -.443E+01
   -.400E+02 -.349E+01 0.308E+02   0.455E+02 0.416E+01 -.359E+02   -.467E+01 -.308E+00 0.443E+01
   0.400E+02 0.349E+01 0.308E+02   -.455E+02 -.416E+01 -.359E+02   0.467E+01 0.308E+00 0.443E+01
   0.508E+01 -.360E+02 0.312E+02   -.532E+01 0.415E+02 -.356E+02   0.401E-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
 -----------------------------------------------------------------------------------------------
   0.130E-04 0.984E-04 0.338E-03   0.284E-13 -.284E-13 0.355E-13   0.355E-14 0.178E-14 0.888E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548        -0.692782     -0.989379     -1.340600
      1.53639      2.28621      5.36903         0.692782      0.989379     -1.340600
      3.97279      0.03434      3.49807         0.692782     -0.989379      1.340600
      3.33641      4.60676      7.93162        -0.692782      0.989379      1.340600
      2.16840      2.20452      1.52603         6.235422     -4.319469      0.418279
      0.26800      2.43658      5.95958        -6.235422      4.319469      0.418279
      2.70440      4.52507      2.90752        -6.235422     -4.319469     -0.418279
      4.60480      0.11603      7.34107         6.235422      4.319469     -0.418279
      2.40716      3.03203      2.05362        -0.717533     -1.970857     -1.331677
      0.02924      1.60907      6.48717         0.717533      1.970857     -1.331677
      2.46564      0.71148      2.37993         0.717533     -1.970857      1.331677
      4.84356      3.92962      6.81348        -0.717533      1.970857      1.331677
      0.73287      1.45081      0.35202        -0.097753      0.310477      0.209831
      1.70353      3.19029      4.78557         0.097753     -0.310477      0.209831
      4.13993      3.77136      4.08153         0.097753      0.310477     -0.209831
      3.16927      0.86974      8.51508        -0.097753     -0.310477     -0.209831
      0.14082      2.42126      1.66879        -0.621846      0.345103      0.453306
      2.29558      2.21984      6.10234         0.621846     -0.345103      0.453306
      4.73198      0.10071      2.76476         0.621846      0.345103     -0.453306
      2.57722      4.54039      7.19831        -0.621846     -0.345103     -0.453306
      0.89513      3.16894      0.24385        -0.194749      0.511665     -0.001408
      1.54127      1.47216      4.67739         0.194749     -0.511665     -0.001408
      3.97767      0.84839      4.18970         0.194749      0.511665      0.001408
      3.33153      3.79271      8.62325        -0.194749     -0.511665      0.001408
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000098      0.000338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -219.42914149 eV

  energy  without entropy=     -219.42914149  energy(sigma->0) =     -219.42914149
 


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


    POTLOK:  cpu time    0.4199: real time    0.4200


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


     LOOP+:  cpu time  764.8647: real time  767.0423
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    97485. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41573. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   HF        :        290. kBytes
   nonlr-proj:       4443. kBytes
   wavefun   :       9813. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      767.625
                            User time (sec):      765.217
                          System time (sec):        2.409
                         Elapsed time (sec):      769.931
  
                   Maximum memory used (kb):      206200.
                   Average memory used (kb):           0.
  
                          Minor page faults:       104242
                          Major page faults:            0
                 Voluntary context switches:        13274
 
 PROFILE, used timers:     171
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                          769.935930                                1   1
    2      rspher_all                            0.003817                              1   2
    3      brgrid                                0.000137                              1   2
    4      fft3d_mpi                             0.694916                            848   2
    5        fftbas_plan_mpi                       0.624562                          848   3
    6          dfftw_execute                         0.271530                       2544   4
    7          map_backward                          0.161207                        780   4
    8            map_gather                            0.047925                      390   5
    9            map_scatter                           0.054859                      390   5
   10          map_forward                           0.167656                        916   4
   11            map_gather                            0.058389                      523   5
   12            map_scatter                           0.039179                      523   5
   13      spher                                 0.035161                              1   2
   14      phase                                 0.026017                              5   2
   15      setdij_                               0.063982                             66   2
   16      proj                                  0.146471                              4   2
   17        proj1                                 0.146421                           12   3
   18      orthch                                0.016212                              1   2
   19        overl                                 0.000129                            4   3
   20        redis_proj                            0.001665                           12   3
   21        redis_pw                              0.009138                            8   3
   22        orth1                                 0.002359                            8   3
   23        lincom                                0.002142                            4   3
   24      redis_pw_over_bands                   0.000001                              1   2
   25      set_charge                            1.487113                             65   2
   26        soft_charge_sym                       1.261231                           65   3
   27          w1_copy                               0.045598                        520   4
   28          fftwav_mpi                            0.786403                        520   4
   29            fftwav                                0.785969                      520   5
   30              fft3d                                 0.651550                    520   6
   31          pw_charge                             0.132848                        520   4
   32          fft3d_mpi                             0.070768                         65   4
   33            fftbas_plan_mpi                       0.042338                       65   5
   34              dfftw_execute                         0.018513                    195   6
   35              map_backward                          0.021827                    130   6
   36                map_gather                            0.010367                  130   7
   37                map_scatter                           0.001740                  130   7
   38        depsum_sym                            0.092485                           65   3
   39          w1_copy                               0.069120                        780   4
   40        fft3d_mpi                             0.057294                           65   3
   41          fftbas_plan_mpi                       0.054978                         65   4
   42            dfftw_execute                         0.020869                      195   5
   43            map_backward                          0.031698                      130   5
   44              map_gather                            0.009737                     65   6
   45              map_scatter                           0.009276                     65   6
   46      set_dd_paw                           25.098219                             65   2
   47        set_rsgf_all                          0.000031                           65   3
   48      edwav                               368.697129                             64   2
   49        phase                                 1.585469                          256   3
   50        fock_acc                            349.000245                          384   3
   51          w1_gather_glb                         6.720236                        384   4
   52            w1_copy                               0.070588                      384   5
   53            fftwav_mpi                            0.718712                      384   5
   54              fftwav                                0.718323                    384   6
   55                fft3d                                 0.491219                  384   7
   56          w1_copy                               0.390863                       3072   4
   57          fftwav_mpi                            7.898757                       3072   4
   58            fftwav                                7.893066                     3072   5
   59              fft3d                                 6.068633                   3072   6
   60          fock_charge_mu                       81.529940                       3072   4
   61            racc0mu_hf                           16.737403                     3072   5
   62          fft3d_mpi                           150.770353                      98304   4
   63            fft3d                               150.616893                    98304   5
   64          apply_gfac_exchange                  14.722737                      49152   4
   65          vhamil_trace                         34.032554                      49152   4
   66          rpromu_hf                            11.156126                       3072   4
   67          calc_dllmm_trans                      6.326416                      49152   4
   68          overl_fock                            0.778624                      49152   4
   69          m_sum                                12.555740                        384   4
   70          overl1                                0.015981                        384   4
   71          vnlac0                                5.730242                        384   4
   72            gemm                                  4.885257                     9216   5
   73            work_mul_crexp                        0.820485                     9216   5
   74          fftext_mpi                            0.564349                        384   4
   75            fft3d_mpi                             0.478133                      384   5
   76              fft3d                                 0.477556                    384   6
   77        overl                                 0.021754                          640   3
   78        redis_proj                            0.114819                         3200   3
   79        redis_pw                              0.554202                         1920   3
   80        fftwav_mpi                            1.485729                          768   3
   81          fftwav                                1.484705                        768   4
   82            fft3d                                 1.066020                      768   5
   83        hamilt_local                          1.065411                          384   3
   84          vhamil                                0.423178                        384   4
   85          kinhamil                              0.639583                        384   4
   86            fftext_mpi                            0.614926                      384   5
   87              fft3d_mpi                             0.564192                    384   6
   88                fft3d                                 0.563428                  384   7
   89        orth1                                 0.094558                          384   3
   90        vnlac0                                5.647884                          384   3
   91          gemm                                  4.815099                       9216   4
   92          work_mul_crexp                        0.812608                       9216   4
   93        proj1                                 5.229768                          384   3
   94        eccp                                  0.865674                         1152   3
   95        w1_dscal                              0.090589                          384   3
   96        pdssyex_zheevx                        0.391644                          256   3
   97        lincom                                0.483650                          512   3
   98        orthch                                0.369846                           64   3
   99          overl                                 0.009101                        256   4
  100          redis_proj                            0.024854                        768   4
  101          orth1                                 0.170629                        512   4
  102          lincom                                0.126938                        256   4
  103        redis_pw_over_bands                   0.131602                           64   3
  104          redis_pw_all                          0.131547                         64   4
  105            redis_pw                              0.131274                      256   5
  106      eddiag                              350.619580                             32   2
  107        phase                                 0.742316                          128   3
  108        fock_acc                            349.106910                          384   3
  109          w1_gather_glb                         6.622410                        384   4
  110            w1_copy                               0.069491                      384   5
  111            fftwav_mpi                            0.716749                      384   5
  112              fftwav                                0.716344                    384   6
  113                fft3d                                 0.493442                  384   7
  114          w1_copy                               0.418828                       3072   4
  115          fftwav_mpi                            8.291110                       3072   4
  116            fftwav                                8.286134                     3072   5
  117              fft3d                                 6.308319                   3072   6
  118          fock_charge_mu                       80.480807                       3072   4
  119            racc0mu_hf                           16.590390                     3072   5
  120          fft3d_mpi                           151.391560                      98304   4
  121            fft3d                               151.239576                    98304   5
  122          apply_gfac_exchange                  15.196780                      49152   4
  123          vhamil_trace                         34.165167                      49152   4
  124          rpromu_hf                            10.982599                       3072   4
  125          calc_dllmm_trans                      6.343911                      49152   4
  126          overl_fock                            0.782374                      49152   4
  127          m_sum                                12.274601                        384   4
  128          overl1                                0.015757                        384   4
  129          vnlac0                                5.755275                        384   4
  130            gemm                                  4.912874                     9216   5
  131            work_mul_crexp                        0.819165                     9216   5
  132          fftext_mpi                            0.571959                        384   4
  133            fft3d_mpi                             0.481469                      384   5
  134              fft3d                                 0.480872                    384   6
  135        fftwav_mpi                            0.590479                          384   3
  136          fftwav                                0.590111                        384   4
  137            fft3d                                 0.513081                      384   5
  138        eccp                                  0.113020                          384   3
  139        w1_dot                                0.014698                          384   3
  140      force_and_stress                     15.552270                              1   2
  141        forloc                                0.008021                            1   3
  142        rspher_all                            0.016321                            3   3
  143        phase                                 0.023813                            4   3
  144        projxyz                               0.309358                            4   3
  145          phase                                 0.000002                          4   4
  146        w1_copy                               0.009911                          108   3
  147        fftwav_mpi                            0.213532                          108   3
  148          fftwav                                0.213387                        108   4
  149            fft3d                                 0.167505                      108   5
  150        fft3d_mpi                             5.065459                         3083   3
  151          fft3d                                 5.050048                       3072   4
  152          fftbas_plan_mpi                       0.008750                         11   4
  153            dfftw_execute                         0.003639                       33   5
  154            map_backward                          0.002704                       12   5
  155              map_gather                            0.000736                      6   6
  156              map_scatter                           0.000842                      6   6
  157            map_forward                           0.002078                       10   5
  158              map_gather                            0.000752                      5   6
  159              map_scatter                           0.000377                      5   6
  160        apply_gfac                            0.528427                         1536   3
  161        rpro1_hf                              3.811134                         6144   3
  162        calc_dllmm_trans                      1.206197                         6144   3
  163        eccp_nl_fock                          0.225191                       110592   3
  164        fornl                                 0.435831                            1   3
  165          phase                                 0.024512                          4   4
  166        fordep                                0.005144                            1   3
  167          setdij_                               0.005046                          6   4
  168        setdij_                               0.000793                            1   3
  169        set_dd_paw                            0.384088                            1   3
  170          set_rsgf_all                          0.000000                          1   4
  171        forhar                                0.003354                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fft3d                                 324.188141      209524
 fock_charge_mu                        128.682953        6144
 vhamil_trace                           68.197721       98304
 racc0mu_hf                             33.327794        6144
 fock_acc                               31.621100         768
 apply_gfac_exchange                    29.919516       98304
 set_dd_paw                             25.482276          66
 m_sum                                  24.830341         768
 rpromu_hf                              22.138725        6144
 gemm                                   14.613230       27648
 calc_dllmm_trans                       13.876523      104448
 w1_gather_glb                          11.767107         768
 total_time                              7.494905           1
 proj1                                   5.376190         396
 fftwav                                  4.928272        8692
 rpro1_hf                                3.811134        6144
 force_and_stress                        3.305698           1
 work_mul_crexp                          2.452257       27648
 phase                                   2.402128         401
 edwav                                   1.564287          64
 overl_fock                              1.560998       98304
 w1_copy                                 1.074398        8320
 eccp                                    0.978693        1536
 redis_pw                                0.694614        2184
 lincom                                  0.612730         772
 apply_gfac                              0.528427        1536
 vhamil                                  0.423178         384
 fft3d_mpi                               0.415143      201821
 fornl                                   0.411319           1
 pdssyex_zheevx                          0.391644         256
 dfftw_execute                           0.314550        2967
 projxyz                                 0.309356           4
 orth1                                   0.267547         904
 fftext_mpi                              0.227440        1152
 soft_charge_sym                         0.225615          65
 eccp_nl_fock                            0.225191      110592
 redis_proj                              0.141338        3980
 pw_charge                               0.132848         520
 map_gather                              0.127906        1119
 map_scatter                             0.106273        1119
 w1_dscal                                0.090589         384
 map_backward                            0.081955        1052
 set_charge                              0.076103          65
 map_forward                             0.071036         926
 setdij_                                 0.069822          73
 vnlac0                                  0.067914        1152
 eddiag                                  0.052158          32
 orthch                                  0.039102          65
 spher                                   0.035161           1
 overl1                                  0.031737         768
 overl                                   0.030984         900
 fftbas_plan_mpi                         0.028907         989
 kinhamil                                0.024657         384
 depsum_sym                              0.023365          65
 rspher_all                              0.020138           4
 w1_dot                                  0.014698         384
 fftwav_mpi                              0.013430        8692
 forloc                                  0.008021           1
 forhar                                  0.003354           1
 hamilt_local                            0.002650         384
 redis_pw_all                            0.000273          64
 brgrid                                  0.000137           1
 fordep                                  0.000098           1
 redis_pw_over_bands                     0.000056          65
 proj                                    0.000050           4
 set_rsgf_all                            0.000031          66
 ---------------------------------------------------------------
  summed up times    769.935930013657     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                            769.935930           1
 fock_acc                              698.107154         768
 edwav                                 368.697129          64
 eddiag                                350.619580          32
 fft3d                                 324.188141      209524
 fft3d_mpi                             309.574145      201821
 fock_charge_mu                        162.010747        6144
 vhamil_trace                           68.197721       98304
 racc0mu_hf                             33.327794        6144
 apply_gfac_exchange                    29.919516       98304
 set_dd_paw                             25.482307          66
 m_sum                                  24.830341         768
 rpromu_hf                              22.138725        6144
 fftwav_mpi                             20.701470        8692
 fftwav                                 20.688039        8692
 vnlac0                                 17.133400        1152
 force_and_stress                       15.552270           1
 gemm                                   14.613230       27648
 calc_dllmm_trans                       13.876523      104448
 w1_gather_glb                          13.342647         768
 proj1                                   5.376190         396
 rpro1_hf                                3.811134        6144
 work_mul_crexp                          2.452257       27648
 phase                                   2.402128         401
 fftext_mpi                              1.751234        1152
 overl_fock                              1.560998       98304
 set_charge                              1.487113          65
 soft_charge_sym                         1.261231          65
 w1_copy                                 1.074398        8320
 hamilt_local                            1.065411         384
 eccp                                    0.978693        1536
 fftbas_plan_mpi                         0.730628         989
 redis_pw                                0.694614        2184
 kinhamil                                0.639583         384
 lincom                                  0.612730         772
 apply_gfac                              0.528427        1536
 fornl                                   0.435831           1
 vhamil                                  0.423178         384
 pdssyex_zheevx                          0.391644         256
 orthch                                  0.386058          65
 dfftw_execute                           0.314550        2967
 projxyz                                 0.309358           4
 orth1                                   0.267547         904
 eccp_nl_fock                            0.225191      110592
 map_backward                            0.217437        1052
 map_forward                             0.169734         926
 proj                                    0.146471           4
 redis_proj                              0.141338        3980
 pw_charge                               0.132848         520
 redis_pw_over_bands                     0.131603          65
 redis_pw_all                            0.131547          64
 map_gather                              0.127906        1119
 map_scatter                             0.106273        1119
 depsum_sym                              0.092485          65
 w1_dscal                                0.090589         384
 setdij_                                 0.069822          73
 spher                                   0.035161           1
 overl1                                  0.031737         768
 overl                                   0.030984         900
 rspher_all                              0.020138           4
 w1_dot                                  0.014698         384
 forloc                                  0.008021           1
 fordep                                  0.005144           1
 forhar                                  0.003354           1
 brgrid                                  0.000137           1
 set_rsgf_all                            0.000031          66
 ---------------------------------------------------------------
 
Profiling took   0.386042  0.149705  0.003848  0.003791 seconds
Profiling took   0.507922 seconds
