 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:01:27
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

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


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


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


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000     0.000000
    4     1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.102610  0.000000  0.000000      1.000000
  0.000000  0.107733  0.000000      1.000000
  0.102610  0.107733  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     22
   total plane-waves  NPLWV = 115200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3657
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   72
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  144
   support grid    NGXF=    80 NGYF=   80 NGZF=  144
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 14.33, 13.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 28.66, 27.00 a.u.


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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      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  = 1100.0 eV  80.85 Ry    8.99 a.u.  13.18 12.55 23.98*2*pi/ulx,y,z
   ENINI  = 1100.0     initial cutoff
   ENAUG  = 1782.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -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  :     1100.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


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


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16617
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   16630
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   16634
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   16648

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

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

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

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


 total amount of memory used by VASP on root node    86210. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41573. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   wavefun   :       3271. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 25   NGZ = 47
  (NGX  = 80   NGY  = 80   NGZ  =144)
  gives a total of  31725 points

 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          269 (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    0.0010: real time    0.0017


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


    POTLOK:  cpu time    0.0380: real time    0.0481
    SETDIJ:  cpu time    0.3769: real time    0.3769
     EDDAV:  cpu time    1.1768: real time    1.1908
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.5918: real time    1.6160

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5257456E+03  (-0.3779145E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.24748467
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       525.74557739 eV

  energy without entropy =      525.74557739  energy(sigma->0) =      525.74557739


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




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


     EDDAV:  cpu time    1.8427: real time    1.8606
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.8427: real time    1.8608

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.5658933E+03  (-0.5278360E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -565.64586242
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.14776971 eV

  energy without entropy =      -40.14776971  energy(sigma->0) =      -40.14776971


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




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


     EDDAV:  cpu time    1.5578: real time    1.5596
       DOS:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    1.5588: real time    1.5600

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8670220E+02  (-0.8528107E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -652.34805768
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.84996497 eV

  energy without entropy =     -126.84996497  energy(sigma->0) =     -126.84996497


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




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


     EDDAV:  cpu time    1.9477: real time    2.1105
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.9477: real time    2.1106

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.6489615E+01  (-0.6473279E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.83767231
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.33957959 eV

  energy without entropy =     -133.33957959  energy(sigma->0) =     -133.33957959


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




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


     EDDAV:  cpu time    1.5928: real time    1.5961
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0330: real time    0.0326
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.6268: real time    1.6301

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1213988E+00  (-0.1213634E+00)
 number of electron      55.9999991 magnetization 
 augmentation part        0.7319458 magnetization 

 Broyden mixing:
  rms(total) = 0.19526E+01    rms(broyden)= 0.19524E+01
  rms(prec ) = 0.26912E+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  =       172.74906580
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.95907106
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.46097835 eV

  energy without entropy =     -133.46097835  energy(sigma->0) =     -133.46097835


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




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


    POTLOK:  cpu time    0.0340: real time    0.0367
    SETDIJ:  cpu time    0.3779: real time    0.3778
     EDDAV:  cpu time    1.8907: real time    1.8911
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0310: real time    0.0308
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.3346: real time    2.3378

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.9765591E+01  (-0.1627169E+01)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5772472 magnetization 

 Broyden mixing:
  rms(total) = 0.88233E+00    rms(broyden)= 0.88231E+00
  rms(prec ) = 0.11461E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3370
  1.3370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.29261017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.42393493
  PAW double counting   =      2248.79489846    -2233.05844834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.12979342
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.69538694 eV

  energy without entropy =     -123.69538694  energy(sigma->0) =     -123.69538694


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




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


    POTLOK:  cpu time    0.0340: real time    0.0355
    SETDIJ:  cpu time    0.3769: real time    0.3778
     EDDAV:  cpu time    1.7347: real time    1.7347
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0290: real time    0.0290
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    2.1767: real time    2.1785

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1381940E+01  (-0.2119540E+00)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5617471 magnetization 

 Broyden mixing:
  rms(total) = 0.40886E+00    rms(broyden)= 0.40885E+00
  rms(prec ) = 0.50560E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7311
  1.2199  2.2423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1206.89454338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.80503534
  PAW double counting   =      2389.84461926    -2374.31703100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.31815907
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.31344725 eV

  energy without entropy =     -122.31344725  energy(sigma->0) =     -122.31344725


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




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


    POTLOK:  cpu time    0.0340: real time    0.0361
    SETDIJ:  cpu time    0.3769: real time    0.3774
     EDDAV:  cpu time    1.7337: real time    1.7330
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0290: real time    0.0289
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    2.1757: real time    2.1775

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1806361E+00  (-0.4562548E-01)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5707822 magnetization 

 Broyden mixing:
  rms(total) = 0.68475E-01    rms(broyden)= 0.68474E-01
  rms(prec ) = 0.92107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6155
  2.2563  1.1789  1.4114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.93273356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.71076658
  PAW double counting   =      2426.76942964    -2411.21336353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.03354188
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13281116 eV

  energy without entropy =     -122.13281116  energy(sigma->0) =     -122.13281116


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




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


    POTLOK:  cpu time    0.0340: real time    0.1015
    SETDIJ:  cpu time    0.3789: real time    0.3779
     EDDAV:  cpu time    1.7687: real time    1.7689
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0300: real time    0.0291
    MIXING:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.2127: real time    2.2789

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.6605762E-02  (-0.4569785E-02)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5690122 magnetization 

 Broyden mixing:
  rms(total) = 0.24783E-01    rms(broyden)= 0.24781E-01
  rms(prec ) = 0.31757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6784
  2.5164  1.2043  1.2043  1.7889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.34275727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.00052774
  PAW double counting   =      2433.01974867    -2417.48106183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.90250583
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13941692 eV

  energy without entropy =     -122.13941692  energy(sigma->0) =     -122.13941692


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




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


    POTLOK:  cpu time    0.0340: real time    0.0356
    SETDIJ:  cpu time    0.3779: real time    0.3777
     EDDAV:  cpu time    1.5468: real time    1.5462
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0290: real time    0.0289
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.9887: real time    1.9901

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4603184E-02  (-0.1046175E-02)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5683075 magnetization 

 Broyden mixing:
  rms(total) = 0.13487E-01    rms(broyden)= 0.13486E-01
  rms(prec ) = 0.17095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6138
  2.4856  1.6802  1.6802  0.8818  1.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.76567963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13679040
  PAW double counting   =      2437.03277833    -2421.49294785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.62159295
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.14402010 eV

  energy without entropy =     -122.14402010  energy(sigma->0) =     -122.14402010


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




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


    POTLOK:  cpu time    0.0350: real time    0.0366
    SETDIJ:  cpu time    0.3789: real time    0.3782
     EDDAV:  cpu time    1.8957: real time    1.8958
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0310: real time    0.0312
    MIXING:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    2.3426: real time    2.3436

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.3225065E-03  (-0.1585014E-03)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5695769 magnetization 

 Broyden mixing:
  rms(total) = 0.52421E-02    rms(broyden)= 0.52411E-02
  rms(prec ) = 0.69795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6092
  2.6934  2.3751  1.4148  1.1465  1.1465  0.8790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.43055069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11549079
  PAW double counting   =      2436.76107894    -2421.21507038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.94192287
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.14434261 eV

  energy without entropy =     -122.14434261  energy(sigma->0) =     -122.14434261


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




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


    POTLOK:  cpu time    0.0340: real time    0.0357
    SETDIJ:  cpu time    0.3779: real time    0.3781
     EDDAV:  cpu time    1.5118: real time    1.5108
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0290: real time    0.0289
    MIXING:  cpu time    0.0010: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    1.9537: real time    1.9554

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1347781E-03  (-0.4867750E-04)
 number of electron      55.9999993 magnetization 
 augmentation part        0.5691539 magnetization 

 Broyden mixing:
  rms(total) = 0.13529E-02    rms(broyden)= 0.13527E-02
  rms(prec ) = 0.18424E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5949
  2.7081  2.4919  1.3982  1.3982  0.9393  1.1142  1.1142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.73622926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13045736
  PAW double counting   =      2437.46706612    -2421.92498942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.64741379
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.14447739 eV

  energy without entropy =     -122.14447739  energy(sigma->0) =     -122.14447739


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




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


    POTLOK:  cpu time    0.0340: real time    0.0358
    SETDIJ:  cpu time    0.3779: real time    0.3782
     EDDAV:  cpu time    1.8157: real time    1.8149
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0290: real time    0.0289
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2597: real time    2.2602

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.2058796E-04  (-0.1017627E-04)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5688504 magnetization 

 Broyden mixing:
  rms(total) = 0.93709E-03    rms(broyden)= 0.93684E-03
  rms(prec ) = 0.11950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5803
  2.8464  2.2888  1.8567  1.5231  1.1448  0.9428  1.0201  1.0201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.71776368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12984986
  PAW double counting   =      2437.03320027    -2421.49112506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.66529096
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.14449797 eV

  energy without entropy =     -122.14449797  energy(sigma->0) =     -122.14449797


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




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


    POTLOK:  cpu time    0.0340: real time    0.0365
    SETDIJ:  cpu time    0.3779: real time    0.3782
     EDDAV:  cpu time    1.6258: real time    1.6246
       DOS:  cpu time    0.0000: real time    0.0008
    CHARGE:  cpu time    0.0280: real time    0.0288
    MIXING:  cpu time    0.0030: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.0687: real time    2.0709

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1732136E-05  (-0.9431138E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5689188 magnetization 

 Broyden mixing:
  rms(total) = 0.31698E-03    rms(broyden)= 0.31696E-03
  rms(prec ) = 0.39627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6097
  2.9138  2.5631  2.0308  1.4090  1.4090  0.9339  1.0251  1.1011  1.1011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.71357190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13109671
  PAW double counting   =      2436.81383480    -2421.27125817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.67123275
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.14449971 eV

  energy without entropy =     -122.14449971  energy(sigma->0) =     -122.14449971


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




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


    POTLOK:  cpu time    0.0340: real time    0.0367
    SETDIJ:  cpu time    0.3779: real time    0.3781
     EDDAV:  cpu time    1.3998: real time    1.4025
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.8117: real time    1.8174

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8139991E-06  (-0.1790111E-06)
 number of electron      55.9999994 magnetization 
 augmentation part        0.5689188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.71641657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13090356
  PAW double counting   =      2436.71142757    -2421.16884177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.66820490
  atomic energy  EATOM  =      2517.86929254
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.14450052 eV

  energy without entropy =     -122.14450052  energy(sigma->0) =     -122.14450052


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




 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)
       1-109.7388       2-109.7388       3-109.7388       4-109.7388       5-108.4108
       6-108.4108       7-108.4108       8-108.4108       9 -38.2284      10 -38.2284
      11 -38.2284      12 -38.2284      13 -36.5699      14 -36.5699      15 -36.5699
      16 -36.5699      17 -36.9487      18 -36.9487      19 -36.9487      20 -36.9487
      21 -36.8069      22 -36.8069      23 -36.8069      24 -36.8069
 
 
 
 E-fermi :  -1.9815     XC(G=0):  -7.5582     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     -21.0360      2.00000
      4     -21.0001      2.00000
      5     -12.9031      2.00000
      6     -12.7619      2.00000
      7     -12.6106      2.00000
      8     -12.3891      2.00000
      9      -8.9093      2.00000
     10      -8.7094      2.00000
     11      -8.3411      2.00000
     12      -8.2957      2.00000
     13      -7.0171      2.00000
     14      -7.0078      2.00000
     15      -6.6398      2.00000
     16      -6.6164      2.00000
     17      -6.5355      2.00000
     18      -6.5171      2.00000
     19      -6.0512      2.00000
     20      -5.8717      2.00000
     21      -4.4167      2.00000
     22      -4.3970      2.00000
     23      -3.3784      2.00000
     24      -3.0096      2.00000
     25      -2.9899      2.00000
     26      -2.3960      2.00000
     27      -2.2122      2.00000
     28      -2.1593      2.00000
     29       3.8098      0.00000
     30       4.0138      0.00000
     31       5.1649      0.00000
     32       5.2500      0.00000
     33       6.1672      0.00000
     34       7.3941      0.00000
     35       7.6457      0.00000
     36       7.7376      0.00000
     37       7.7447      0.00000
     38       7.9281      0.00000
     39       8.1805      0.00000
     40       8.7443      0.00000
     41       8.9022      0.00000
     42       9.0440      0.00000
     43       9.2646      0.00000
     44       9.3148      0.00000
     45       9.5339      0.00000
     46      10.2440      0.00000
     47      10.5108      0.00000
     48      10.7160      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6120      2.00000
      2     -21.6120      2.00000
      3     -21.0169      2.00000
      4     -21.0169      2.00000
      5     -12.8190      2.00000
      6     -12.8190      2.00000
      7     -12.7536      2.00000
      8     -12.7536      2.00000
      9      -8.7731      2.00000
     10      -8.7731      2.00000
     11      -8.0034      2.00000
     12      -8.0034      2.00000
     13      -7.1255      2.00000
     14      -7.1255      2.00000
     15      -6.6731      2.00000
     16      -6.6731      2.00000
     17      -6.2931      2.00000
     18      -6.2931      2.00000
     19      -6.1841      2.00000
     20      -6.1841      2.00000
     21      -4.4079      2.00000
     22      -4.4079      2.00000
     23      -3.0333      2.00000
     24      -3.0333      2.00000
     25      -2.4418      2.00000
     26      -2.4418      2.00000
     27      -2.1309      2.00000
     28      -2.1309      2.00000
     29       3.6593      0.00000
     30       3.6593      0.00000
     31       5.1109      0.00000
     32       5.1109      0.00000
     33       5.8652      0.00000
     34       5.8652      0.00000
     35       7.1776      0.00000
     36       7.1776      0.00000
     37       7.6831      0.00000
     38       7.6831      0.00000
     39       8.4564      0.00000
     40       8.4564      0.00000
     41       9.2080      0.00000
     42       9.2080      0.00000
     43       9.4251      0.00000
     44       9.4251      0.00000
     45       9.6504      0.00000
     46       9.6504      0.00000
     47      10.7025      0.00000
     48      10.7412      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     -12.7029      2.00000
      6     -12.7029      2.00000
      7     -12.6247      2.00000
      8     -12.6247      2.00000
      9      -8.7395      2.00000
     10      -8.7395      2.00000
     11      -8.4807      2.00000
     12      -8.4807      2.00000
     13      -6.9904      2.00000
     14      -6.9904      2.00000
     15      -6.6375      2.00000
     16      -6.6375      2.00000
     17      -6.5118      2.00000
     18      -6.5118      2.00000
     19      -5.9203      2.00000
     20      -5.9203      2.00000
     21      -4.2783      2.00000
     22      -4.2783      2.00000
     23      -3.7863      2.00000
     24      -3.7863      2.00000
     25      -2.5659      2.00000
     26      -2.5659      2.00000
     27      -2.1660      2.00000
     28      -2.1660      2.00000
     29       5.1493      0.00000
     30       5.1493      0.00000
     31       5.9652      0.00000
     32       5.9652      0.00000
     33       6.5984      0.00000
     34       6.5984      0.00000
     35       7.0890      0.00000
     36       7.0890      0.00000
     37       8.0128      0.00000
     38       8.0128      0.00000
     39       8.4642      0.00000
     40       8.4642      0.00000
     41       8.9604      0.00000
     42       8.9604      0.00000
     43       9.4536      0.00000
     44       9.4536      0.00000
     45      10.1372      0.00000
     46      10.1372      0.00000
     47      10.5560      0.00000
     48      10.5845      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     -21.3142      2.00000
      4     -21.3142      2.00000
      5     -12.8201      2.00000
      6     -12.8201      2.00000
      7     -12.7463      2.00000
      8     -12.7463      2.00000
      9      -8.5294      2.00000
     10      -8.5294      2.00000
     11      -8.3018      2.00000
     12      -8.3017      2.00000
     13      -7.1241      2.00000
     14      -7.1241      2.00000
     15      -6.7775      2.00000
     16      -6.7775      2.00000
     17      -6.2478      2.00000
     18      -6.2478      2.00000
     19      -6.2443      2.00000
     20      -6.2443      2.00000
     21      -3.9224      2.00000
     22      -3.9224      2.00000
     23      -3.8671      2.00000
     24      -3.8671      2.00000
     25      -2.3229      2.00000
     26      -2.3229      2.00000
     27      -2.0818      2.00000
     28      -2.0818      2.00000
     29       5.1521      0.00000
     30       5.1521      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       7.9019      0.00000
     38       7.9019      0.00000
     39       8.2123      0.00000
     40       8.2123      0.00000
     41       9.3044      0.00000
     42       9.3044      0.00000
     43       9.4358      0.00000
     44       9.4358      0.00000
     45       9.9388      0.00000
     46       9.9389      0.00000
     47      10.7151      0.00000
     48      10.7335      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
 10.546  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   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  -3.614  -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  26.587
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.111   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.110  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.108  -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
  1.412   0.042   0.206   0.019  -0.046  -0.112   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.042   0.002   0.007  -0.001  -0.002  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.206   0.007   0.033  -0.001   0.016   0.025  -0.000   0.001   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001  -0.001   1.207   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.046  -0.002   0.016   0.009   1.146  -0.135  -0.001   0.041  -0.001  -0.000   0.021  -0.000  -0.007   0.005   0.001  -0.012
 -0.112  -0.002   0.025   0.021  -0.135   0.942   0.000  -0.001   0.040  -0.000  -0.000   0.021  -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   0.000   0.002   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   0.021  -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   0.021  -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  -0.039   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  -0.012   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   0.002   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   0.005   0.005   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   0.031  -0.004   0.005   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  -0.030   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.000  -0.001  -0.001  -0.030  -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    0.0280: real time    0.0286
    FORLOC:  cpu time    0.0080: real time    0.0073
    FORNL :  cpu time    0.4399: real time    0.4419
    STRESS:  cpu time    1.7237: real time    1.7278
    FORCOR:  cpu time    0.0360: real time    0.0356
    FORHAR:  cpu time    0.0130: real time    0.0126
    MIXING:  cpu time    0.0020: real time    0.0022
    OFIELD:  cpu time    0.0000: real time    0.0001

  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   465.60644   428.02453   334.07949     0.00000    -0.00000    -0.00000
  E(xc)    -238.98157  -239.06419  -239.79939    -0.00000     0.00000    -0.00000
  Local    -998.48245  -817.54278  -584.76977    -0.00001     0.00003     0.00002
  n-local  -203.03541  -216.48018  -218.13999     0.00001     0.00001    -0.00001
  augment     8.32886     9.12143     9.68725    -0.00000     0.00000    -0.00000
  Kinetic  1156.03340  1176.82407  1204.00644     0.00000     0.00001     0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53809     2.93535     5.71548     0.00000     0.00000     0.00000
  in kB      76.20630    23.45249    45.66490     0.00000     0.00000     0.00000
  external pressure =       48.44 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.996E+01 -.185E+01 0.410E+01   0.380E-03 -.167E-03 0.703E-04
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.996E+01 0.185E+01 0.410E+01   -.380E-03 0.167E-03 0.705E-04
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.996E+01 -.185E+01 -.410E+01   -.380E-03 -.167E-03 -.705E-04
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.996E+01 0.185E+01 -.410E+01   0.380E-03 0.167E-03 -.703E-04
   -.843E+02 0.315E+02 -.293E+01   0.115E+03 -.638E+02 -.186E+01   -.291E+02 0.325E+02 0.565E+01   0.510E-03 -.249E-03 -.170E-04
   0.843E+02 -.315E+02 -.293E+01   -.115E+03 0.638E+02 -.186E+01   0.291E+02 -.325E+02 0.565E+01   -.510E-03 0.249E-03 -.166E-04
   0.843E+02 0.315E+02 0.293E+01   -.115E+03 -.638E+02 0.186E+01   0.291E+02 0.325E+02 -.565E+01   -.510E-03 -.249E-03 0.165E-04
   -.843E+02 -.315E+02 0.293E+01   0.115E+03 0.638E+02 0.186E+01   -.291E+02 -.325E+02 -.565E+01   0.510E-03 0.249E-03 0.169E-04
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.189E+01 -.577E+01 -.377E+01   -.166E-05 -.855E-04 -.399E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.189E+01 0.577E+01 -.377E+01   0.166E-05 0.855E-04 -.398E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.189E+01 -.577E+01 0.377E+01   0.166E-05 -.855E-04 0.398E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.189E+01 0.577E+01 0.377E+01   -.166E-05 0.855E-04 0.399E-04
   0.124E+02 0.375E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   0.135E-04 0.180E-04 0.125E-04
   -.124E+02 -.375E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   -.135E-04 -.180E-04 0.125E-04
   -.124E+02 0.375E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   -.134E-04 0.180E-04 -.125E-04
   0.124E+02 -.375E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   0.135E-04 -.180E-04 -.125E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.668E-05 -.150E-04 -.194E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.668E-05 0.150E-04 -.193E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.668E-05 -.150E-04 0.193E-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   0.668E-05 0.150E-04 0.194E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.348E-01 -.460E+01 0.405E+01   0.235E-05 -.230E-04 0.420E-05
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.348E-01 0.460E+01 0.405E+01   -.235E-05 0.230E-04 0.421E-05
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.348E-01 -.460E+01 -.405E+01   -.235E-05 -.230E-04 -.421E-05
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.348E-01 0.460E+01 -.405E+01   0.235E-05 0.230E-04 -.419E-05
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   -.881E-15 0.888E-15 -.888E-15   0.718E-07 0.114E-07 -.696E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.664215     -0.983834     -0.550808
      1.53639      2.28621      5.36903        -0.664215      0.983834     -0.550808
      3.97279      0.03434      3.49807        -0.664215     -0.983834      0.550808
      3.33641      4.60676      7.93162         0.664215      0.983834      0.550808
      2.16840      2.20452      1.52603         1.198991      0.235364      0.863784
      0.26800      2.43658      5.95958        -1.198991     -0.235364      0.863784
      2.70440      4.52507      2.90752        -1.198991      0.235364     -0.863784
      4.60480      0.11603      7.34107         1.198991     -0.235364     -0.863784
      2.40716      3.03203      2.05362        -0.272780     -0.300112     -0.302328
      0.02924      1.60907      6.48717         0.272780      0.300112     -0.302328
      2.46564      0.71148      2.37993         0.272780     -0.300112      0.302328
      4.84356      3.92962      6.81348        -0.272780      0.300112      0.302328
      0.73287      1.45081      0.35202        -0.197263     -0.247214     -0.184032
      1.70353      3.19029      4.78557         0.197263      0.247214     -0.184032
      4.13993      3.77136      4.08153         0.197263     -0.247214      0.184032
      3.16927      0.86974      8.51508        -0.197263      0.247214      0.184032
      0.14082      2.42126      1.66879        -1.150509      0.326290      0.867532
      2.29558      2.21984      6.10234         1.150509     -0.326290      0.867532
      4.73198      0.10071      2.76476         1.150509      0.326290     -0.867532
      2.57722      4.54039      7.19831        -1.150509     -0.326290     -0.867532
      0.89513      3.16894      0.24385        -0.219907      0.981802     -0.526896
      1.54127      1.47216      4.67739         0.219907     -0.981802     -0.526896
      3.97767      0.84839      4.18970         0.219907      0.981802      0.526896
      3.33153      3.79271      8.62325        -0.219907     -0.981802      0.526896
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.14450052 eV

  energy  without entropy=     -122.14450052  energy(sigma->0) =     -122.14450052
 


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


    POTLOK:  cpu time    0.4109: real time    0.4109


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


 writing wavefunctions
     LOOP+:  cpu time   34.3008: real time   34.6055
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    86210. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41573. kBytes
   fftplans  :       2451. kBytes
   grid      :       8358. kBytes
   one-center:        557. kBytes
   wavefun   :       3271. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       36.799
                            User time (sec):       35.016
                          System time (sec):        1.784
                         Elapsed time (sec):       38.952
  
                   Maximum memory used (kb):       94560.
                   Average memory used (kb):           0.
  
                          Minor page faults:        28526
                          Major page faults:            0
                 Voluntary context switches:         2064
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           38.954443                                1   1
    2      brgrid                                0.001772                              1   2
    3      fft3d_mpi                             0.136939                            159   2
    4        fftbas_plan_mpi                       0.123740                          159   3
    5          dfftw_execute                         0.051466                        477   4
    6          map_backward                          0.030761                        144   4
    7            map_gather                            0.008999                       72   5
    8            map_scatter                           0.010188                       72   5
    9          map_forward                           0.036716                        174   4
   10            map_gather                            0.011816                       99   5
   11            map_scatter                           0.007760                       99   5
   12      spher                                 0.035321                              1   2
   13      phase                                 0.026324                              5   2
   14      setdij_                               0.013112                             13   2
   15      proj                                  0.148801                              4   2
   16        proj1                                 0.148760                           12   3
   17      orthch                                0.016620                              1   2
   18        overl                                 0.000133                            4   3
   19        redis_proj                            0.001911                           12   3
   20        redis_pw                              0.009177                            8   3
   21        orth1                                 0.002363                            8   3
   22        lincom                                0.002187                            4   3
   23      redis_pw_over_bands                   0.000001                              1   2
   24      set_dd_paw                            4.519131                             12   2
   25        set_rsgf_all                          0.000005                           12   3
   26      eddav                                25.088325                             15   2
   27        phase                                 0.351735                           60   3
   28        redis_proj                            0.162331                         2712   3
   29        redis_pw                              0.462755                         2154   3
   30        w1_copy                               0.097603                         2214   3
   31        fftwav_mpi                            1.377992                          738   3
   32          fftwav                                1.377260                        738   4
   33            fft3d                                 0.886509                      738   5
   34        eccp                                  0.088100                          180   3
   35        truncate_high_frequency_w1            0.000228                          918   3
   36        setup_precond                         0.037194                          180   3
   37        hamiltmu                             12.895941                          738   3
   38          vhamil                                0.948594                        738   4
   39          overl1                                0.061178                        738   4
   40          vnlac0                               10.643594                        738   4
   41            gemm                                  9.051559                    17712   5
   42            work_mul_crexp                        1.548785                    17712   5
   43          kinhamil                              1.135332                        738   4
   44            fftext_mpi                            1.089311                      738   5
   45              fft3d_mpi                             0.982581                    738   6
   46                fft3d                                 0.981525                  738   7
   47        overl                                 0.024457                         1296   3
   48        orth1                                 0.565018                         2214   3
   49        apply_precond                         0.031309                          558   3
   50        w1_projall                            7.584751                          558   3
   51          proj1                                 7.583435                        558   4
   52        pdssyex_zheevx                        0.097885                           60   3
   53        lincom                                0.048015                           60   3
   54      set_charge                            0.294422                             10   2
   55        soft_charge                           0.185806                           10   3
   56          fftwav_mpi                            0.124189                         80   4
   57            fftwav                                0.124127                       80   5
   58              fft3d                                 0.101348                     80   6
   59          pw_charge                             0.020313                         80   4
   60          fft3d_mpi                             0.011803                         10   4
   61            fftbas_plan_mpi                       0.007314                       10   5
   62              dfftw_execute                         0.002881                     30   6
   63              map_backward                          0.004117                     20   6
   64                map_gather                            0.001608                   20   7
   65                map_scatter                           0.000275                   20   7
   66        depsum                                0.003845                           10   3
   67        fft3d_mpi                             0.009951                           10   3
   68          fftbas_plan_mpi                       0.009595                         10   4
   69            dfftw_execute                         0.003181                       30   5
   70            map_backward                          0.006029                       20   5
   71              map_gather                            0.002025                     10   6
   72              map_scatter                           0.001447                     10   6
   73      brmix                                 0.014788                             10   2
   74        brpre                                 0.000271                           10   3
   75        setg0                                 0.005941                           11   3
   76        broyd                                 0.005008                           10   3
   77          brsav                                 0.000183                         96   4
   78          brget                                 0.000602                        309   4
   79      force_and_stress                      2.633394                              1   2
   80        set_charge                            0.028306                            1   3
   81          soft_charge                           0.017614                          1   4
   82            fftwav_mpi                            0.012543                        8   5
   83              fftwav                                0.012535                      8   6
   84                fft3d                                 0.010615                    8   7
   85            pw_charge                             0.001934                        8   5
   86            fft3d_mpi                             0.001105                        1   5
   87              fftbas_plan_mpi                       0.000675                      1   6
   88                dfftw_execute                         0.000281                    3   7
   89                map_backward                          0.000364                    2   7
   90                  map_gather                            0.000155                  2   8
   91                  map_scatter                           0.000025                  2   8
   92          depsum                                0.000329                          1   4
   93          fft3d_mpi                             0.001076                          1   4
   94            fftbas_plan_mpi                       0.001040                        1   5
   95              dfftw_execute                         0.000326                      3   6
   96              map_backward                          0.000667                      2   6
   97                map_gather                            0.000194                    1   7
   98                map_scatter                           0.000144                    1   7
   99        forloc                                0.007330                            1   3
  100        fornl                                 0.436792                            1   3
  101          phase                                 0.024464                          4   4
  102        fordep                                0.005087                            1   3
  103          setdij_                               0.005014                          6   4
  104        setdij_                               0.016492                           20   3
  105        set_dd_paw                            0.374320                            1   3
  106          set_rsgf_all                          0.000000                          1   4
  107        strkin                                0.001349                            1   3
  108        strelo                                0.004231                            1   3
  109        strenl                                1.706312                            1   3
  110          spher                                 0.499525                         19   4
  111          phase                                 0.228626                         36   4
  112          proj1                                 0.971452                        108   4
  113        fft3d_mpi                             0.009154                           11   3
  114          fftbas_plan_mpi                       0.008741                         11   4
  115            dfftw_execute                         0.003654                       33   5
  116            map_forward                           0.002003                       10   5
  117              map_gather                            0.000685                      5   6
  118              map_scatter                           0.000377                      5   6
  119            map_backward                          0.002761                       12   5
  120              map_gather                            0.000734                      6   6
  121              map_scatter                           0.000855                      6   6
  122        forhar                                0.010822                            2   3
  123        strehar                               0.003674                            1   3
  124        chggra                                0.004977                            1   3
  125          fft3d_mpi                             0.002516                          3   4
  126            fftbas_plan_mpi                       0.002405                        3   5
  127              dfftw_execute                         0.000979                      9   6
  128              map_forward                           0.000894                      4   6
  129                map_gather                            0.000333                    2   7
  130                map_scatter                           0.000156                    2   7
  131              map_backward                          0.000421                      2   6
  132                map_gather                            0.000084                    1   7
  133                map_scatter                           0.000139                    1   7
  134        brmix                                 0.002193                            1   3
  135          brpre                                 0.000027                          1   4
  136          setg0                                 0.000593                          1   4
  137          broyd                                 0.001096                          1   4
  138            brsav                                 0.000037                       16   5
  139            brget                                 0.000114                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 gemm                                    9.051559       17712
 proj1                                   8.703647         678
 total_time                              6.025492           1
 set_dd_paw                              4.893447          13
 fft3d                                   1.979997        1564
 work_mul_crexp                          1.548785       17712
 eddav                                   1.263011          15
 vhamil                                  0.948594         738
 phase                                   0.631148         105
 orth1                                   0.567381        2222
 spher                                   0.534846          20
 fftwav                                  0.515450         826
 redis_pw                                0.471932        2162
 fornl                                   0.412328           1
 redis_proj                              0.164242        2724
 hamiltmu                                0.107243         738
 fftext_mpi                              0.106730         738
 set_charge                              0.104107          11
 pdssyex_zheevx                          0.097885          60
 w1_copy                                 0.097603        2214
 eccp                                    0.088100         180
 dfftw_execute                           0.062767         585
 overl1                                  0.061178         738
 lincom                                  0.050202          64
 kinhamil                                0.046021         738
 vnlac0                                  0.043250         738
 setup_precond                           0.037194         180
 setdij_                                 0.034618          39
 soft_charge                             0.031534          11
 apply_precond                           0.031309         558
 map_gather                              0.026634         218
 overl                                   0.024590        1300
 force_and_stress                        0.022354           1
 pw_charge                               0.022247          88
 map_scatter                             0.021366         218
 fft3d_mpi                               0.020090         933
 map_forward                             0.018487         188
 map_backward                            0.018245         202
 forhar                                  0.010822           2
 forloc                                  0.007330           1
 strenl                                  0.006710           1
 setg0                                   0.006534          12
 fftbas_plan_mpi                         0.006011         195
 broyd                                   0.005169          11
 strelo                                  0.004231           1
 depsum                                  0.004174          11
 brmix                                   0.004045          11
 strehar                                 0.003674           1
 chggra                                  0.002461           1
 brgrid                                  0.001772           1
 strkin                                  0.001349           1
 w1_projall                              0.001316         558
 orthch                                  0.000849           1
 fftwav_mpi                              0.000802         826
 brget                                   0.000715         368
 brpre                                   0.000298          11
 truncate_high_frequency_w1              0.000228         918
 brsav                                   0.000220         112
 fordep                                  0.000073           1
 proj                                    0.000041           4
 set_rsgf_all                            0.000005          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
  summed up times    38.9544429779053     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             38.954443           1
 eddav                                  25.088325          15
 hamiltmu                               12.895941         738
 vnlac0                                 10.643594         738
 gemm                                    9.051559       17712
 proj1                                   8.703647         678
 w1_projall                              7.584751         558
 set_dd_paw                              4.893451          13
 force_and_stress                        2.633394           1
 fft3d                                   1.979997        1564
 strenl                                  1.706312           1
 work_mul_crexp                          1.548785       17712
 fftwav_mpi                              1.514723         826
 fftwav                                  1.513921         826
 fft3d_mpi                               1.155125         933
 kinhamil                                1.135332         738
 fftext_mpi                              1.089311         738
 vhamil                                  0.948594         738
 phase                                   0.631148         105
 orth1                                   0.567381        2222
 spher                                   0.534846          20
 redis_pw                                0.471932        2162
 fornl                                   0.436792           1
 set_charge                              0.322728          11
 soft_charge                             0.203420          11
 redis_proj                              0.164242        2724
 fftbas_plan_mpi                         0.153510         195
 proj                                    0.148801           4
 pdssyex_zheevx                          0.097885          60
 w1_copy                                 0.097603        2214
 eccp                                    0.088100         180
 dfftw_execute                           0.062767         585
 overl1                                  0.061178         738
 lincom                                  0.050202          64
 map_backward                            0.045119         202
 map_forward                             0.039613         188
 setup_precond                           0.037194         180
 setdij_                                 0.034618          39
 apply_precond                           0.031309         558
 map_gather                              0.026634         218
 overl                                   0.024590        1300
 pw_charge                               0.022247          88
 map_scatter                             0.021366         218
 brmix                                   0.016981          11
 orthch                                  0.016620           1
 forhar                                  0.010822           2
 forloc                                  0.007330           1
 setg0                                   0.006534          12
 broyd                                   0.006104          11
 fordep                                  0.005087           1
 chggra                                  0.004977           1
 strelo                                  0.004231           1
 depsum                                  0.004174          11
 strehar                                 0.003674           1
 brgrid                                  0.001772           1
 strkin                                  0.001349           1
 brget                                   0.000715         368
 brpre                                   0.000298          11
 truncate_high_frequency_w1              0.000228         918
 brsav                                   0.000220         112
 set_rsgf_all                            0.000005          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
 
Profiling took   0.016135  0.012297  0.003852  0.003810 seconds
Profiling took   0.022967 seconds
