 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:46:49
 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=    0.0058 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0205 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0015 (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
 


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




 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 =  90720
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2922
   dimension x,y,z NGX =    36 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    72 NGYF=   72 NGZF=  140
   support grid    NGXF=    72 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    36 NGY =   34 NGZ =   65
 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 =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  900.0 eV  66.15 Ry    8.13 a.u.  11.92 11.35 21.69*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # 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   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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  =     38    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        =      T    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
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  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


 
 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:   12323
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   12300
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   12270
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   12300

 maximum and minimum number of plane-waves per node :     12323    12270

 maximum number of plane-waves:     12323
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   11   IZMAX=   21
   IXMIN=  -12   IYMIN=  -11   IZMIN=  -21

 WARNING: aliasing errors must be expected set NGX to  48 to avoid them
 WARNING: aliasing errors must be expected set NGY to  46 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  86 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)


 total amount of memory used by VASP on root node    72751. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30790. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   wavefun   :       2442. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 43
  (NGX  = 72   NGY  = 72   NGZ  =140)
  gives a total of  22747 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      56.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          368 (set IRDMAX)


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


 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    0.0030: real time    0.0017


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


    POTLOK:  cpu time    0.0330: real time    0.0416
    SETDIJ:  cpu time    0.3759: real time    0.3762
     EDDAV:  cpu time    0.6719: real time    0.6720
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.0808: real time    1.0903

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4595521E+03  (-0.3383718E+04)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00011925
  eigenvalues    EBANDS =       -65.90137410
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       459.55210085 eV

  energy without entropy =      459.55222010  energy(sigma->0) =      459.55216047


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




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


     EDDAV:  cpu time    1.0198: real time    1.0263
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0265

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.5073792E+03  (-0.4751951E+03)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -573.28074230
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.82714809 eV

  energy without entropy =      -47.82714809  energy(sigma->0) =      -47.82714809


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




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


     EDDAV:  cpu time    0.8709: real time    0.8720
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8719: real time    0.8721

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7886490E+02  (-0.7757334E+02)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -652.14564129
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.69204708 eV

  energy without entropy =     -126.69204708  energy(sigma->0) =     -126.69204708


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




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


     EDDAV:  cpu time    1.1438: real time    1.1442
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.1438: real time    1.1443

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.6633033E+01  (-0.6617930E+01)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.77867423
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.32508003 eV

  energy without entropy =     -133.32508003  energy(sigma->0) =     -133.32508003


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




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


     EDDAV:  cpu time    0.8239: real time    0.8259
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0250
    MIXING:  cpu time    0.0020: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8509: real time    0.8520

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1130158E+00  (-0.1129549E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.7350604 magnetization 

 Broyden mixing:
  rms(total) = 0.19539E+01    rms(broyden)= 0.19534E+01
  rms(prec ) = 0.26913E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1063.70938929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       172.74907047
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.89169002
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.43809582 eV

  energy without entropy =     -133.43809582  energy(sigma->0) =     -133.43809582


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




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


    POTLOK:  cpu time    0.0300: real time    0.0311
    SETDIJ:  cpu time    0.3779: real time    0.3775
     EDDAV:  cpu time    1.0668: real time    1.0666
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0220
    MIXING:  cpu time    0.0020: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.4988: real time    1.4986

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.9776015E+01  (-0.1609810E+01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5780601 magnetization 

 Broyden mixing:
  rms(total) = 0.88277E+00    rms(broyden)= 0.88269E+00
  rms(prec ) = 0.11461E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3424
  1.3424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.22155823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41958092
  PAW double counting   =      2249.28143509    -2233.54847898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.11518779
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.66208056 eV

  energy without entropy =     -123.66208056  energy(sigma->0) =     -123.66208056


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




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


    POTLOK:  cpu time    0.0270: real time    0.0315
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    0.9339: real time    0.9325
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0218
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.3608: real time    1.3642

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1373422E+01  (-0.2180552E+00)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5609338 magnetization 

 Broyden mixing:
  rms(total) = 0.40905E+00    rms(broyden)= 0.40902E+00
  rms(prec ) = 0.50519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7393
  1.2284  2.2501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1207.11217526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.82213237
  PAW double counting   =      2382.50827680    -2366.98862201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.04039911
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.28865879 eV

  energy without entropy =     -122.28865879  energy(sigma->0) =     -122.28865879


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




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


    POTLOK:  cpu time    0.0280: real time    1.8989
    SETDIJ:  cpu time    0.3759: real time    0.3773
     EDDAV:  cpu time    0.9838: real time    0.9831
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0216
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.4108: real time    3.2822

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1767881E+00  (-0.4608667E-01)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5702226 magnetization 

 Broyden mixing:
  rms(total) = 0.68507E-01    rms(broyden)= 0.68499E-01
  rms(prec ) = 0.92704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6231
  2.2530  1.2114  1.4049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.82229347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.71244645
  PAW double counting   =      2411.26413301    -2395.70826293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.08002222
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.11187074 eV

  energy without entropy =     -122.11187074  energy(sigma->0) =     -122.11187074


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




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


    POTLOK:  cpu time    0.0280: real time    0.0289
    SETDIJ:  cpu time    0.3749: real time    0.3773
     EDDAV:  cpu time    0.9858: real time    0.9847
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0216
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.4118: real time    1.4139

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.5805128E-02  (-0.4716881E-02)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5675829 magnetization 

 Broyden mixing:
  rms(total) = 0.24812E-01    rms(broyden)= 0.24807E-01
  rms(prec ) = 0.31653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6627
  2.5033  1.2063  1.2063  1.7349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.44188071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.00816694
  PAW double counting   =      2416.15418538    -2400.61754899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.74272690
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.11767587 eV

  energy without entropy =     -122.11767587  energy(sigma->0) =     -122.11767587


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




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


    POTLOK:  cpu time    0.0280: real time    0.0305
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    0.8429: real time    0.8417
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0218
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.2708: real time    1.2725

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4389853E-02  (-0.9696529E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5672657 magnetization 

 Broyden mixing:
  rms(total) = 0.12834E-01    rms(broyden)= 0.12832E-01
  rms(prec ) = 0.16249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6192
  2.4869  1.6818  1.6818  0.9002  1.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.63253203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13333010
  PAW double counting   =      2417.08938435    -2401.54818481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.68619175
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.12206572 eV

  energy without entropy =     -122.12206572  energy(sigma->0) =     -122.12206572


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




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


    POTLOK:  cpu time    0.0290: real time    0.0306
    SETDIJ:  cpu time    0.3779: real time    0.3780
     EDDAV:  cpu time    1.1358: real time    1.1382
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0230: real time    0.0224
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.5668: real time    1.5706

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4502913E-03  (-0.1542061E-03)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5684147 magnetization 

 Broyden mixing:
  rms(total) = 0.62030E-02    rms(broyden)= 0.62004E-02
  rms(prec ) = 0.82415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5944
  2.6703  2.3552  1.4211  1.1149  1.1149  0.8900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.36198460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11642637
  PAW double counting   =      2416.11259626    -2400.56571740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.94596506
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.12251601 eV

  energy without entropy =     -122.12251601  energy(sigma->0) =     -122.12251601


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




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


    POTLOK:  cpu time    0.0280: real time    0.0299
    SETDIJ:  cpu time    0.3769: real time    0.3778
     EDDAV:  cpu time    0.8469: real time    0.8454
       DOS:  cpu time    0.0000: real time    0.0006
    CHARGE:  cpu time    0.0210: real time    0.0219
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2769

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9903117E-04  (-0.4789887E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5678356 magnetization 

 Broyden mixing:
  rms(total) = 0.14387E-02    rms(broyden)= 0.14381E-02
  rms(prec ) = 0.19219E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5911
  2.7110  2.4694  1.3943  1.3943  0.9263  1.1211  1.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.70106271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13344932
  PAW double counting   =      2416.14210284    -2400.59934114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.61989177
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.12261504 eV

  energy without entropy =     -122.12261504  energy(sigma->0) =     -122.12261504


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




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


    POTLOK:  cpu time    0.0280: real time    0.0307
    SETDIJ:  cpu time    0.3779: real time    0.3778
     EDDAV:  cpu time    1.0218: real time    1.0221
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0218
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.4518: real time    1.4540

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.2703753E-04  (-0.1240633E-04)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5675046 magnetization 

 Broyden mixing:
  rms(total) = 0.10378E-02    rms(broyden)= 0.10366E-02
  rms(prec ) = 0.13253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5850
  2.8851  2.3073  1.8662  1.5006  1.1467  0.9573  1.0084  1.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.69304030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13355467
  PAW double counting   =      2415.45265750    -2399.90977245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.62816992
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.12264208 eV

  energy without entropy =     -122.12264208  energy(sigma->0) =     -122.12264208


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




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


    POTLOK:  cpu time    0.0280: real time    0.0298
    SETDIJ:  cpu time    0.3769: real time    0.3781
     EDDAV:  cpu time    0.9119: real time    0.9120
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0219
    MIXING:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.3398: real time    1.3434

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1568054E-05  (-0.7532827E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5675868 magnetization 

 Broyden mixing:
  rms(total) = 0.33773E-03    rms(broyden)= 0.33767E-03
  rms(prec ) = 0.42066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6082
  2.8919  2.5222  2.0153  1.4544  1.4544  0.9356  1.0203  1.0899  1.0899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.68381591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13436746
  PAW double counting   =      2415.06819664    -2399.52474358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.63877667
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.12264365 eV

  energy without entropy =     -122.12264365  energy(sigma->0) =     -122.12264365


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




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


    POTLOK:  cpu time    0.0290: real time    0.0298
    SETDIJ:  cpu time    0.3779: real time    0.3778
     EDDAV:  cpu time    0.8049: real time    0.8055
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2118: real time    1.2133

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6660916E-06  (-0.1593919E-06)
 number of electron      56.0000000 magnetization 
 augmentation part        0.5675868 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.68909236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13434180
  PAW double counting   =      2414.89990519    -2399.35648868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.63343868
  atomic energy  EATOM  =      2517.82478936
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.12264431 eV

  energy without entropy =     -122.12264431  energy(sigma->0) =     -122.12264431


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




 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)
       1-109.7466       2-109.7466       3-109.7466       4-109.7466       5-108.4137
       6-108.4137       7-108.4137       8-108.4137       9 -38.2350      10 -38.2350
      11 -38.2350      12 -38.2350      13 -36.5764      14 -36.5764      15 -36.5764
      16 -36.5764      17 -36.9552      18 -36.9552      19 -36.9552      20 -36.9552
      21 -36.8134      22 -36.8134      23 -36.8134      24 -36.8134
 
 
 
 E-fermi :  -1.9694     XC(G=0):  -7.5586     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6528      2.00000
      2     -21.6064      2.00000
      3     -21.0361      2.00000
      4     -21.0002      2.00000
      5     -12.9025      2.00000
      6     -12.7614      2.00000
      7     -12.6101      2.00000
      8     -12.3885      2.00000
      9      -8.9085      2.00000
     10      -8.7085      2.00000
     11      -8.3404      2.00000
     12      -8.2950      2.00000
     13      -7.0164      2.00000
     14      -7.0072      2.00000
     15      -6.6390      2.00000
     16      -6.6159      2.00000
     17      -6.5350      2.00000
     18      -6.5165      2.00000
     19      -6.0505      2.00000
     20      -5.8711      2.00000
     21      -4.4157      2.00000
     22      -4.3960      2.00000
     23      -3.3775      2.00000
     24      -3.0085      2.00000
     25      -2.9893      2.00000
     26      -2.3952      2.00000
     27      -2.2116      2.00000
     28      -2.1587      2.00000
     29       3.8097      0.00000
     30       4.0136      0.00000
     31       5.1647      0.00000
     32       5.2499      0.00000
     33       6.1674      0.00000
     34       7.3942      0.00000
     35       7.6456      0.00000
     36       7.7376      0.00000
     37       7.7449      0.00000
     38       7.9284      0.00000
     39       8.1807      0.00000
     40       8.7446      0.00000
     41       8.9021      0.00000
     42       9.0443      0.00000
     43       9.2650      0.00000
     44       9.3149      0.00000
     45       9.5342      0.00000
     46      10.2444      0.00000
     47      10.5129      0.00000
     48      10.7612      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6121      2.00000
      2     -21.6121      2.00000
      3     -21.0170      2.00000
      4     -21.0170      2.00000
      5     -12.8185      2.00000
      6     -12.8185      2.00000
      7     -12.7531      2.00000
      8     -12.7531      2.00000
      9      -8.7721      2.00000
     10      -8.7721      2.00000
     11      -8.0025      2.00000
     12      -8.0025      2.00000
     13      -7.1249      2.00000
     14      -7.1249      2.00000
     15      -6.6723      2.00000
     16      -6.6723      2.00000
     17      -6.2924      2.00000
     18      -6.2924      2.00000
     19      -6.1835      2.00000
     20      -6.1835      2.00000
     21      -4.4069      2.00000
     22      -4.4069      2.00000
     23      -3.0323      2.00000
     24      -3.0323      2.00000
     25      -2.4412      2.00000
     26      -2.4412      2.00000
     27      -2.1302      2.00000
     28      -2.1302      2.00000
     29       3.6592      0.00000
     30       3.6592      0.00000
     31       5.1107      0.00000
     32       5.1107      0.00000
     33       5.8652      0.00000
     34       5.8652      0.00000
     35       7.1776      0.00000
     36       7.1776      0.00000
     37       7.6834      0.00000
     38       7.6834      0.00000
     39       8.4565      0.00000
     40       8.4565      0.00000
     41       9.2085      0.00000
     42       9.2085      0.00000
     43       9.4254      0.00000
     44       9.4254      0.00000
     45       9.6507      0.00000
     46       9.6507      0.00000
     47      10.7003      0.00000
     48      10.7145      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3344      2.00000
      2     -21.3344      2.00000
      3     -21.3235      2.00000
      4     -21.3235      2.00000
      5     -12.7023      2.00000
      6     -12.7023      2.00000
      7     -12.6242      2.00000
      8     -12.6242      2.00000
      9      -8.7388      2.00000
     10      -8.7388      2.00000
     11      -8.4799      2.00000
     12      -8.4799      2.00000
     13      -6.9896      2.00000
     14      -6.9896      2.00000
     15      -6.6368      2.00000
     16      -6.6368      2.00000
     17      -6.5111      2.00000
     18      -6.5111      2.00000
     19      -5.9197      2.00000
     20      -5.9197      2.00000
     21      -4.2773      2.00000
     22      -4.2773      2.00000
     23      -3.7853      2.00000
     24      -3.7853      2.00000
     25      -2.5652      2.00000
     26      -2.5652      2.00000
     27      -2.1652      2.00000
     28      -2.1652      2.00000
     29       5.1493      0.00000
     30       5.1493      0.00000
     31       5.9651      0.00000
     32       5.9651      0.00000
     33       6.5985      0.00000
     34       6.5985      0.00000
     35       7.0890      0.00000
     36       7.0890      0.00000
     37       8.0130      0.00000
     38       8.0130      0.00000
     39       8.4645      0.00000
     40       8.4645      0.00000
     41       8.9603      0.00000
     42       8.9603      0.00000
     43       9.4538      0.00000
     44       9.4538      0.00000
     45      10.1374      0.00000
     46      10.1378      0.00000
     47      10.5542      0.00000
     48      10.6457      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3230      2.00000
      2     -21.3230      2.00000
      3     -21.3143      2.00000
      4     -21.3143      2.00000
      5     -12.8196      2.00000
      6     -12.8196      2.00000
      7     -12.7457      2.00000
      8     -12.7457      2.00000
      9      -8.5286      2.00000
     10      -8.5286      2.00000
     11      -8.3008      2.00000
     12      -8.3008      2.00000
     13      -7.1234      2.00000
     14      -7.1234      2.00000
     15      -6.7768      2.00000
     16      -6.7768      2.00000
     17      -6.2472      2.00000
     18      -6.2472      2.00000
     19      -6.2437      2.00000
     20      -6.2437      2.00000
     21      -3.9215      2.00000
     22      -3.9215      2.00000
     23      -3.8661      2.00000
     24      -3.8661      2.00000
     25      -2.3221      2.00000
     26      -2.3221      2.00000
     27      -2.0810      2.00000
     28      -2.0810      2.00000
     29       5.1519      0.00000
     30       5.1519      0.00000
     31       5.3633      0.00000
     32       5.3633      0.00000
     33       5.8235      0.00000
     34       5.8235      0.00000
     35       7.0217      0.00000
     36       7.0217      0.00000
     37       7.9017      0.00000
     38       7.9017      0.00000
     39       8.2126      0.00000
     40       8.2126      0.00000
     41       9.3046      0.00000
     42       9.3046      0.00000
     43       9.4362      0.00000
     44       9.4362      0.00000
     45       9.9394      0.00000
     46       9.9394      0.00000
     47      10.7242      0.00000
     48      10.7281      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
 10.545  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.113  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.113  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.109  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.421   0.028   0.251   0.019  -0.047  -0.114   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.028   0.002   0.005  -0.001  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.251   0.005   0.046   0.001   0.011   0.015  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001   0.001   1.208   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.038   0.006  -0.007
 -0.047  -0.000   0.011   0.009   1.147  -0.136  -0.001   0.041  -0.001  -0.000   0.020  -0.000  -0.007   0.005   0.001  -0.011
 -0.114   0.001   0.015   0.021  -0.136   0.943   0.000  -0.001   0.040  -0.000  -0.000   0.020  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.000   0.020  -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   0.001  -0.000  -0.000   0.020  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -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  -0.038   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   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   0.032  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.001  -0.031  -0.010  -0.000  -0.001  -0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0220: real time    0.0217
    FORLOC:  cpu time    0.0060: real time    0.0058
    FORNL :  cpu time    0.3080: real time    0.3091
    STRESS:  cpu time    1.0748: real time    1.0736
    FORCOR:  cpu time    0.0290: real time    0.0292
    FORHAR:  cpu time    0.0100: real time    0.0098
    MIXING:  cpu time    0.0000: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.59870   428.00829   334.06794     0.00000    -0.00000    -0.00000
  E(xc)    -238.99067  -239.07243  -239.80750    -0.00000     0.00000    -0.00000
  Local    -998.54165  -817.59874  -584.83051    -0.00001     0.00003     0.00002
  n-local  -203.28154  -216.75027  -218.39864     0.00000     0.00002    -0.00001
  augment     8.31129     9.10324     9.66986    -0.00000     0.00000    -0.00000
  Kinetic  1155.98213  1176.78550  1203.95592    -0.00001     0.00001     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14707     2.52807     5.30852     0.00000     0.00000     0.00000
  in kB      73.08221    20.19851    42.41341     0.00000     0.00000     0.00000
  external pressure =       45.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  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 (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.998E+01 -.185E+01 0.410E+01   0.720E-03 -.219E-03 0.246E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.998E+01 0.185E+01 0.410E+01   -.720E-03 0.219E-03 0.246E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.998E+01 -.185E+01 -.410E+01   -.720E-03 -.219E-03 -.246E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.998E+01 0.185E+01 -.410E+01   0.720E-03 0.219E-03 -.246E-03
   -.843E+02 0.315E+02 -.293E+01   0.115E+03 -.638E+02 -.186E+01   -.291E+02 0.325E+02 0.565E+01   0.199E-03 -.320E-03 -.156E-03
   0.843E+02 -.315E+02 -.293E+01   -.115E+03 0.638E+02 -.186E+01   0.291E+02 -.325E+02 0.565E+01   -.199E-03 0.320E-03 -.156E-03
   0.843E+02 0.315E+02 0.293E+01   -.115E+03 -.638E+02 0.186E+01   0.291E+02 0.325E+02 -.565E+01   -.199E-03 -.320E-03 0.156E-03
   -.843E+02 -.315E+02 0.293E+01   0.115E+03 0.638E+02 0.186E+01   -.291E+02 -.325E+02 -.565E+01   0.199E-03 0.320E-03 0.156E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.352E-04 -.163E-03 -.921E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.352E-04 0.163E-03 -.920E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.352E-04 -.163E-03 0.920E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.352E-04 0.163E-03 0.921E-04
   0.124E+02 0.375E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.924E+00 0.481E+01 0.318E+01   0.428E-04 0.229E-04 0.327E-04
   -.124E+02 -.375E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.924E+00 -.481E+01 0.318E+01   -.428E-04 -.229E-04 0.327E-04
   -.124E+02 0.375E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.924E+00 0.481E+01 -.318E+01   -.428E-04 0.229E-04 -.327E-04
   0.124E+02 -.375E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.924E+00 -.481E+01 -.318E+01   0.428E-04 -.229E-04 -.327E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.428E-04 -.177E-04 -.110E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.428E-04 0.177E-04 -.109E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.428E-04 -.177E-04 0.109E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.428E-04 0.177E-04 0.110E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.341E-01 -.460E+01 0.404E+01   0.255E-04 -.360E-04 0.259E-04
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.341E-01 0.460E+01 0.404E+01   -.256E-04 0.360E-04 0.259E-04
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.341E-01 -.460E+01 -.404E+01   -.255E-04 -.360E-04 -.259E-04
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.341E-01 0.460E+01 -.404E+01   0.255E-04 0.360E-04 -.259E-04
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.592E-03   0.284E-13 -.284E-13 0.355E-13   0.266E-14 0.888E-15 -.178E-14   0.727E-07 0.118E-07 -.701E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.667142     -0.984018     -0.548847
      1.53639      2.28621      5.36903        -0.667142      0.984018     -0.548847
      3.97279      0.03434      3.49807        -0.667142     -0.984018      0.548847
      3.33641      4.60676      7.93162         0.667142      0.984018      0.548847
      2.16840      2.20452      1.52603         1.198909      0.232169      0.862600
      0.26800      2.43658      5.95958        -1.198909     -0.232169      0.862600
      2.70440      4.52507      2.90752        -1.198909      0.232169     -0.862600
      4.60480      0.11603      7.34107         1.198909     -0.232169     -0.862600
      2.40716      3.03203      2.05362        -0.271013     -0.296218     -0.299543
      0.02924      1.60907      6.48717         0.271013      0.296218     -0.299543
      2.46564      0.71148      2.37993         0.271013     -0.296218      0.299543
      4.84356      3.92962      6.81348        -0.271013      0.296218      0.299543
      0.73287      1.45081      0.35202        -0.198509     -0.250356     -0.186569
      1.70353      3.19029      4.78557         0.198509      0.250356     -0.186569
      4.13993      3.77136      4.08153         0.198509     -0.250356      0.186569
      3.16927      0.86974      8.51508        -0.198509      0.250356      0.186569
      0.14082      2.42126      1.66879        -1.154043      0.326369      0.869829
      2.29558      2.21984      6.10234         1.154043     -0.326369      0.869829
      4.73198      0.10071      2.76476         1.154043      0.326369     -0.869829
      2.57722      4.54039      7.19831        -1.154043     -0.326369     -0.869829
      0.89513      3.16894      0.24385        -0.220523      0.984911     -0.529885
      1.54127      1.47216      4.67739         0.220523     -0.984911     -0.529885
      3.97767      0.84839      4.18970         0.220523      0.984911      0.529885
      3.33153      3.79271      8.62325        -0.220523     -0.984911      0.529885
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.12264431 eV

  energy  without entropy=     -122.12264431  energy(sigma->0) =     -122.12264431
 


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


    POTLOK:  cpu time    0.4059: real time    0.4059


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


 writing wavefunctions
     LOOP+:  cpu time   22.0996: real time   24.1338
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    72751. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30790. kBytes
   fftplans  :       2053. kBytes
   grid      :       6909. kBytes
   one-center:        557. kBytes
   wavefun   :       2442. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       24.112
                            User time (sec):       22.639
                          System time (sec):        1.474
                         Elapsed time (sec):       26.266
  
                   Maximum memory used (kb):       80184.
                   Average memory used (kb):           0.
  
                          Minor page faults:        22773
                          Major page faults:            0
                 Voluntary context switches:         1643
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           26.272192                                1   1
    2      brgrid                                0.001844                              1   2
    3      fft3d_mpi                             0.113280                            159   2
    4        fftbas_plan_mpi                       0.102798                          159   3
    5          dfftw_execute                         0.046959                        477   4
    6          map_backward                          0.021651                        144   4
    7            map_gather                            0.005970                       72   5
    8            map_scatter                           0.006048                       72   5
    9          map_forward                           0.029853                        174   4
   10            map_gather                            0.007472                       99   5
   11            map_scatter                           0.008441                       99   5
   12      spher                                 0.025755                              1   2
   13      phase                                 0.019491                              5   2
   14      setdij_                               0.012361                             13   2
   15      proj                                  0.071347                              4   2
   16        proj1                                 0.071296                           12   3
   17      orthch                                0.014023                              1   2
   18        overl                                 0.000123                            4   3
   19        redis_proj                            0.001652                           12   3
   20        redis_pw                              0.007859                            8   3
   21        orth1                                 0.001897                            8   3
   22        lincom                                0.001744                            4   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.515999                             12   2
   25        set_rsgf_all                          0.000008                           12   3
   26      eddav                                14.059088                             15   2
   27        phase                                 0.258837                           60   3
   28        redis_proj                            0.109882                         2640   3
   29        redis_pw                              0.324786                         2100   3
   30        w1_copy                               0.069612                         2160   3
   31        fftwav_mpi                            1.062881                          720   3
   32          fftwav                                1.062157                        720   4
   33            fft3d                                 0.726257                      720   5
   34        eccp                                  0.062008                          180   3
   35        truncate_high_frequency_w1            0.000182                          900   3
   36        setup_precond                         0.027066                          180   3
   37        hamiltmu                              6.836786                          720   3
   38          vhamil                                0.672542                        720   4
   39          overl1                                0.049822                        720   4
   40          vnlac0                                5.168168                        720   4
   41            gemm                                  4.261847                    17280   5
   42            work_mul_crexp                        0.875000                    17280   5
   43          kinhamil                              0.878185                        720   4
   44            fftext_mpi                            0.846864                      720   5
   45              fft3d_mpi                             0.781102                    720   6
   46                fft3d                                 0.780071                  720   7
   47        overl                                 0.020200                         1260   3
   48        orth1                                 0.409395                         2160   3
   49        apply_precond                         0.015757                          540   3
   50        w1_projall                            3.683100                          540   3
   51          proj1                                 3.681949                        540   4
   52        pdssyex_zheevx                        0.095478                           60   3
   53        lincom                                0.036549                           60   3
   54      set_charge                            0.219727                             10   2
   55        soft_charge                           0.136286                           10   3
   56          fftwav_mpi                            0.094657                         80   4
   57            fftwav                                0.094616                       80   5
   58              fft3d                                 0.079158                     80   6
   59          pw_charge                             0.013876                         80   4
   60          fft3d_mpi                             0.009225                         10   4
   61            fftbas_plan_mpi                       0.005679                       10   5
   62              dfftw_execute                         0.002082                     30   6
   63              map_backward                          0.003318                     20   6
   64                map_gather                            0.001286                   20   7
   65                map_scatter                           0.000185                   20   7
   66        depsum                                0.003647                           10   3
   67        fft3d_mpi                             0.007889                           10   3
   68          fftbas_plan_mpi                       0.007577                         10   4
   69            dfftw_execute                         0.002958                       30   5
   70            map_backward                          0.004282                       20   5
   71              map_gather                            0.001222                     10   6
   72              map_scatter                           0.000865                     10   6
   73      brmix                                 0.011325                             10   2
   74        brpre                                 0.000221                           10   3
   75        setg0                                 0.004519                           11   3
   76        broyd                                 0.003825                           10   3
   77          brsav                                 0.000245                         96   4
   78          brget                                 0.000658                        309   4
   79      force_and_stress                      1.828046                              1   2
   80        set_charge                            0.021583                            1   3
   81          soft_charge                           0.013288                          1   4
   82            fftwav_mpi                            0.009482                        8   5
   83              fftwav                                0.009479                      8   6
   84                fft3d                                 0.008032                    8   7
   85            pw_charge                             0.001392                        8   5
   86            fft3d_mpi                             0.000946                        1   5
   87              fftbas_plan_mpi                       0.000592                      1   6
   88                dfftw_execute                         0.000203                    3   7
   89                map_backward                          0.000361                    2   7
   90                  map_gather                            0.000131                  2   8
   91                  map_scatter                           0.000018                  2   8
   92          depsum                                0.000352                          1   4
   93          fft3d_mpi                             0.000825                          1   4
   94            fftbas_plan_mpi                       0.000793                        1   5
   95              dfftw_execute                         0.000296                      3   6
   96              map_backward                          0.000461                      2   6
   97                map_gather                            0.000129                    1   7
   98                map_scatter                           0.000091                    1   7
   99        forloc                                0.005821                            1   3
  100        fornl                                 0.304411                            1   3
  101          phase                                 0.017525                          4   4
  102        fordep                                0.004666                            1   3
  103          setdij_                               0.004592                          6   4
  104        setdij_                               0.015459                           20   3
  105        set_dd_paw                            0.374344                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.001062                            1   3
  108        strelo                                0.003379                            1   3
  109        strenl                                1.054255                            1   3
  110          spher                                 0.350628                         19   4
  111          phase                                 0.165568                         36   4
  112          proj1                                 0.528521                        108   4
  113        fft3d_mpi                             0.007460                           11   3
  114          fftbas_plan_mpi                       0.007078                         11   4
  115            dfftw_execute                         0.003396                       33   5
  116            map_forward                           0.001559                       10   5
  117              map_gather                            0.000425                      5   6
  118              map_scatter                           0.000445                      5   6
  119            map_backward                          0.001827                       12   5
  120              map_gather                            0.000483                      6   6
  121              map_scatter                           0.000509                      6   6
  122        forhar                                0.008596                            2   3
  123        strehar                               0.002857                            1   3
  124        chggra                                0.003736                            1   3
  125          fft3d_mpi                             0.002011                          3   4
  126            fftbas_plan_mpi                       0.001916                        3   5
  127              dfftw_execute                         0.000905                      9   6
  128              map_forward                           0.000679                      4   6
  129                map_gather                            0.000193                    2   7
  130                map_scatter                           0.000183                    2   7
  131              map_backward                          0.000241                      2   6
  132                map_gather                            0.000067                    1   7
  133                map_scatter                           0.000083                    1   7
  134        brmix                                 0.001555                            1   3
  135          brpre                                 0.000023                          1   4
  136          setg0                                 0.000449                          1   4
  137          broyd                                 0.000780                          1   4
  138            brsav                                 0.000042                       16   5
  139            brget                                 0.000127                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              5.379907           1
 set_dd_paw                              4.890334          13
 proj1                                   4.281767         660
 gemm                                    4.261847       17280
 fft3d                                   1.593517        1528
 eddav                                   1.046569          15
 work_mul_crexp                          0.875000       17280
 vhamil                                  0.672542         720
 phase                                   0.461421         105
 orth1                                   0.411292        2168
 spher                                   0.376383          20
 fftwav                                  0.352806         808
 redis_pw                                0.332645        2108
 fornl                                   0.286886           1
 redis_proj                              0.111535        2652
 pdssyex_zheevx                          0.095478          60
 set_charge                              0.079023          11
 w1_copy                                 0.069612        2160
 hamiltmu                                0.068069         720
 fftext_mpi                              0.065762         720
 eccp                                    0.062008         180
 dfftw_execute                           0.056799         585
 overl1                                  0.049822         720
 lincom                                  0.038293          64
 setdij_                                 0.032413          39
 vnlac0                                  0.031321         720
 kinhamil                                0.031321         720
 setup_precond                           0.027066         180
 overl                                   0.020323        1264
 soft_charge                             0.019995          11
 force_and_stress                        0.018862           1
 map_gather                              0.017377         218
 map_scatter                             0.016867         218
 fft3d_mpi                               0.016233         915
 apply_precond                           0.015757         540
 pw_charge                               0.015269          88
 map_backward                            0.015054         202
 map_forward                             0.014933         188
 strenl                                  0.009538           1
 forhar                                  0.008596           2
 forloc                                  0.005821           1
 fftbas_plan_mpi                         0.005402         195
 setg0                                   0.004968          12
 depsum                                  0.003999          11
 broyd                                   0.003532          11
 strelo                                  0.003379           1
 brmix                                   0.003062          11
 strehar                                 0.002857           1
 brgrid                                  0.001844           1
 chggra                                  0.001725           1
 w1_projall                              0.001150         540
 strkin                                  0.001062           1
 brget                                   0.000785         368
 fftwav_mpi                              0.000768         808
 orthch                                  0.000748           1
 brsav                                   0.000288         112
 brpre                                   0.000244          11
 truncate_high_frequency_w1              0.000182         900
 fordep                                  0.000073           1
 proj                                    0.000051           4
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    26.2721920013428     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             26.272192           1
 eddav                                  14.059088          15
 hamiltmu                                6.836786         720
 vnlac0                                  5.168168         720
 set_dd_paw                              4.890343          13
 proj1                                   4.281767         660
 gemm                                    4.261847       17280
 w1_projall                              3.683100         540
 force_and_stress                        1.828046           1
 fft3d                                   1.593517        1528
 fftwav_mpi                              1.167020         808
 fftwav                                  1.166252         808
 strenl                                  1.054255           1
 fft3d_mpi                               0.922737         915
 kinhamil                                0.878185         720
 work_mul_crexp                          0.875000       17280
 fftext_mpi                              0.846864         720
 vhamil                                  0.672542         720
 phase                                   0.461421         105
 orth1                                   0.411292        2168
 spher                                   0.376383          20
 redis_pw                                0.332645        2108
 fornl                                   0.304411           1
 set_charge                              0.241310          11
 soft_charge                             0.149574          11
 fftbas_plan_mpi                         0.126433         195
 redis_proj                              0.111535        2652
 pdssyex_zheevx                          0.095478          60
 proj                                    0.071347           4
 w1_copy                                 0.069612        2160
 eccp                                    0.062008         180
 dfftw_execute                           0.056799         585
 overl1                                  0.049822         720
 lincom                                  0.038293          64
 setdij_                                 0.032413          39
 map_backward                            0.032141         202
 map_forward                             0.032091         188
 setup_precond                           0.027066         180
 overl                                   0.020323        1264
 map_gather                              0.017377         218
 map_scatter                             0.016867         218
 apply_precond                           0.015757         540
 pw_charge                               0.015269          88
 orthch                                  0.014023           1
 brmix                                   0.012880          11
 forhar                                  0.008596           2
 forloc                                  0.005821           1
 setg0                                   0.004968          12
 fordep                                  0.004666           1
 broyd                                   0.004605          11
 depsum                                  0.003999          11
 chggra                                  0.003736           1
 strelo                                  0.003379           1
 strehar                                 0.002857           1
 brgrid                                  0.001844           1
 strkin                                  0.001062           1
 brget                                   0.000785         368
 brsav                                   0.000288         112
 brpre                                   0.000244          11
 truncate_high_frequency_w1              0.000182         900
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.014976  0.010803  0.003827  0.003783 seconds
Profiling took   0.016032 seconds
