 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:37:19
 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=    0.0305 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1896 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0076 (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 =  57600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1928
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   60
   dimension x,y,z NGXF=    64 NGYF=   60 NGZF=  120
   support grid    NGXF=    64 NGYF=   60 NGZF=  120
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.92, 10.75, 11.25 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.83, 21.49, 22.50 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    32 NGY =   30 NGZ =   57
 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  =  700.0 eV  51.45 Ry    7.17 a.u.  10.51 10.01 19.13*2*pi/ulx,y,z
   ENINI  =  700.0     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  :      700.00
  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:    8435
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:    8374
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:    8448
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:    8416

 maximum and minimum number of plane-waves per node :      8448     8374

 maximum number of plane-waves:      8448
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   19
   IXMIN=  -11   IYMIN=  -10   IZMIN=  -19

 WARNING: aliasing errors must be expected set NGX to  44 to avoid them
 WARNING: aliasing errors must be expected set NGY to  42 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  78 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    58743. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21086. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   wavefun   :       1695. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 39
  (NGX  = 64   NGY  = 60   NGZ  =120)
  gives a total of  17199 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          168 (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    0.0020: real time    0.0017


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


    POTLOK:  cpu time    0.0190: real time    0.0294
    SETDIJ:  cpu time    0.3759: real time    0.3760
     EDDAV:  cpu time    0.3959: real time    0.3958
       DOS:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.7919: real time    0.8017

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3923136E+03  (-0.3040117E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.26693565
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.31355009 eV

  energy without entropy =      392.31355009  energy(sigma->0) =      392.31355009


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




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


     EDDAV:  cpu time    0.6049: real time    0.6635
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6049: real time    0.6636

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.4591488E+03  (-0.4335186E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -591.41571527
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.83522953 eV

  energy without entropy =      -66.83522953  energy(sigma->0) =      -66.83522953


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




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


     EDDAV:  cpu time    0.4959: real time    0.4973
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4969: real time    0.4974

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6273456E+02  (-0.6191552E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -654.15027323
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.56978749 eV

  energy without entropy =     -129.56978749  energy(sigma->0) =     -129.56978749


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




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


     EDDAV:  cpu time    0.6499: real time    0.6527
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6499: real time    0.6528

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.3275092E+01  (-0.3270241E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -657.42536570
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.84487996 eV

  energy without entropy =     -132.84487996  energy(sigma->0) =     -132.84487996


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




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


     EDDAV:  cpu time    0.5169: real time    0.5182
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0154
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5329: real time    0.5345

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2620787E-01  (-0.2619936E-01)
 number of electron      55.9999979 magnetization 
 augmentation part        0.6603955 magnetization 

 Broyden mixing:
  rms(total) = 0.19601E+01    rms(broyden)= 0.19588E+01
  rms(prec ) = 0.26889E+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  =       172.74909933
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -657.45157357
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.87108783 eV

  energy without entropy =     -132.87108783  energy(sigma->0) =     -132.87108783


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




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


    POTLOK:  cpu time    0.0170: real time    0.0188
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    0.5189: real time    0.5191
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0129
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.9269: real time    0.9287

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.9672419E+01  (-0.1545241E+01)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5257715 magnetization 

 Broyden mixing:
  rms(total) = 0.88797E+00    rms(broyden)= 0.88782E+00
  rms(prec ) = 0.11491E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3684
  1.3684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1165.29024537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.40688939
  PAW double counting   =      2206.20707974    -2190.26756907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -551.90381416
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.19866837 eV

  energy without entropy =     -123.19866837  energy(sigma->0) =     -123.19866837


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




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


    POTLOK:  cpu time    0.0160: real time    0.0183
    SETDIJ:  cpu time    0.3769: real time    0.3767
     EDDAV:  cpu time    0.5439: real time    0.5433
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.9509: real time    0.9520

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1336370E+01  (-0.2448854E+00)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5061156 magnetization 

 Broyden mixing:
  rms(total) = 0.41303E+00    rms(broyden)= 0.41295E+00
  rms(prec ) = 0.50721E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7676
  1.2614  2.2739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1207.33920545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.89743995
  PAW double counting   =      2333.55383652    -2317.73682650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.88653443
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.86229881 eV

  energy without entropy =     -121.86229881  energy(sigma->0) =     -121.86229881


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




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


    POTLOK:  cpu time    0.0160: real time    0.0191
    SETDIJ:  cpu time    0.3769: real time    0.3768
     EDDAV:  cpu time    0.5419: real time    0.5421
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0128
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.9479: real time    0.9518

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1731884E+00  (-0.4812358E-01)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5204654 magnetization 

 Broyden mixing:
  rms(total) = 0.66478E-01    rms(broyden)= 0.66456E-01
  rms(prec ) = 0.91965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6044
  2.2565  1.2783  1.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1221.27863322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.71683058
  PAW double counting   =      2357.62487665    -2341.67252207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.72865349
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.68911045 eV

  energy without entropy =     -121.68911045  energy(sigma->0) =     -121.68911045


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




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


    POTLOK:  cpu time    0.0160: real time    0.0181
    SETDIJ:  cpu time    0.3779: real time    0.3768
     EDDAV:  cpu time    0.5179: real time    0.5175
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0128
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.9259: real time    0.9262

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2824178E-02  (-0.5116235E-02)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5175894 magnetization 

 Broyden mixing:
  rms(total) = 0.28654E-01    rms(broyden)= 0.28646E-01
  rms(prec ) = 0.35806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6523
  2.4981  1.1715  1.1715  1.7681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1225.82484917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.03505816
  PAW double counting   =      2371.21929440    -2355.29801573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.47241339
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.69193463 eV

  energy without entropy =     -121.69193463  energy(sigma->0) =     -121.69193463


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




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


    POTLOK:  cpu time    0.0160: real time    0.0183
    SETDIJ:  cpu time    0.3769: real time    0.3768
     EDDAV:  cpu time    0.5179: real time    0.5183
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9249: real time    0.9271

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4716674E-02  (-0.1210445E-02)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5172719 magnetization 

 Broyden mixing:
  rms(total) = 0.15087E-01    rms(broyden)= 0.15080E-01
  rms(prec ) = 0.19294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5811
  2.5295  1.5721  1.4682  1.4682  0.8677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.81156612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.15533450
  PAW double counting   =      2374.78872854    -2358.86175536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.61638396
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.69665130 eV

  energy without entropy =     -121.69665130  energy(sigma->0) =     -121.69665130


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




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


    POTLOK:  cpu time    0.0170: real time    0.0191
    SETDIJ:  cpu time    0.3769: real time    0.3772
     EDDAV:  cpu time    0.5709: real time    0.5720
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0140: real time    0.0133
    MIXING:  cpu time    0.0000: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.9789: real time    0.9827

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3701943E-03  (-0.2366607E-03)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5193124 magnetization 

 Broyden mixing:
  rms(total) = 0.90584E-02    rms(broyden)= 0.90527E-02
  rms(prec ) = 0.11880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5650
  2.6860  2.2597  1.4185  1.0600  1.0600  0.9056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.38234110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13632539
  PAW double counting   =      2375.02804680    -2359.09438482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.03365886
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.69702150 eV

  energy without entropy =     -121.69702150  energy(sigma->0) =     -121.69702150


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




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


    POTLOK:  cpu time    0.0170: real time    0.0182
    SETDIJ:  cpu time    0.3779: real time    0.3772
     EDDAV:  cpu time    0.4919: real time    0.4945
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0130: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9009: real time    0.9037

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6384450E-04  (-0.9633835E-04)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5185979 magnetization 

 Broyden mixing:
  rms(total) = 0.21423E-02    rms(broyden)= 0.21408E-02
  rms(prec ) = 0.28020E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5434
  2.7477  2.4229  1.3270  1.3270  0.9495  1.0147  1.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.87138783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.15794709
  PAW double counting   =      2377.83005656    -2361.90412158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.55857066
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.69708534 eV

  energy without entropy =     -121.69708534  energy(sigma->0) =     -121.69708534


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




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


    POTLOK:  cpu time    0.0170: real time    0.0180
    SETDIJ:  cpu time    0.3769: real time    0.3770
     EDDAV:  cpu time    0.5309: real time    0.5304
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0120: real time    0.0127
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.9379: real time    0.9393

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3012482E-04  (-0.1679604E-04)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5182966 magnetization 

 Broyden mixing:
  rms(total) = 0.81627E-03    rms(broyden)= 0.81269E-03
  rms(prec ) = 0.10295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5512
  2.8440  2.2867  1.6098  1.6098  1.1758  0.9803  0.9518  0.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.85007751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.15627111
  PAW double counting   =      2377.99541222    -2362.06969809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.57801430
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.69711547 eV

  energy without entropy =     -121.69711547  energy(sigma->0) =     -121.69711547


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




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


    POTLOK:  cpu time    0.0160: real time    0.0170
    SETDIJ:  cpu time    0.3779: real time    0.3771
     EDDAV:  cpu time    0.5309: real time    0.5309
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0120: real time    0.0128
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.9399: real time    0.9390

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4776829E-05  (-0.1157517E-05)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5183092 magnetization 

 Broyden mixing:
  rms(total) = 0.61097E-03    rms(broyden)= 0.61060E-03
  rms(prec ) = 0.78690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5725
  2.8472  2.5700  1.9780  1.3395  1.3395  1.1049  0.9220  1.0256  1.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.86582316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.15862627
  PAW double counting   =      2378.16989134    -2362.24388861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.56491718
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.69712024 eV

  energy without entropy =     -121.69712024  energy(sigma->0) =     -121.69712024


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




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


    POTLOK:  cpu time    0.0160: real time    0.0187
    SETDIJ:  cpu time    0.3779: real time    0.3771
     EDDAV:  cpu time    0.4699: real time    0.4702
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8639: real time    0.8661

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4020826E-06  (-0.2416864E-06)
 number of electron      55.9999985 magnetization 
 augmentation part        0.5183092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.85918884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.15768908
  PAW double counting   =      2378.27610216    -2362.35007961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.57063453
  atomic energy  EATOM  =      2516.95165204
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.69712065 eV

  energy without entropy =     -121.69712065  energy(sigma->0) =     -121.69712065


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




 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)
       1-109.7786       2-109.7786       3-109.7786       4-109.7786       5-108.5353
       6-108.5353       7-108.5353       8-108.5353       9 -38.2426      10 -38.2427
      11 -38.2427      12 -38.2426      13 -36.5832      14 -36.5832      15 -36.5832
      16 -36.5832      17 -36.9607      18 -36.9607      19 -36.9607      20 -36.9607
      21 -36.8189      22 -36.8189      23 -36.8189      24 -36.8189
 
 
 
 E-fermi :  -1.8906     XC(G=0):  -7.5630     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6837      2.00000
      2     -21.6375      2.00000
      3     -21.0684      2.00000
      4     -21.0328      2.00000
      5     -12.9049      2.00000
      6     -12.7638      2.00000
      7     -12.6130      2.00000
      8     -12.3920      2.00000
      9      -8.9043      2.00000
     10      -8.7054      2.00000
     11      -8.3352      2.00000
     12      -8.2912      2.00000
     13      -7.0080      2.00000
     14      -6.9998      2.00000
     15      -6.6290      2.00000
     16      -6.6096      2.00000
     17      -6.5285      2.00000
     18      -6.5086      2.00000
     19      -6.0443      2.00000
     20      -5.8649      2.00000
     21      -4.4064      2.00000
     22      -4.3894      2.00000
     23      -3.3678      2.00000
     24      -2.9979      2.00000
     25      -2.9798      2.00000
     26      -2.3807      2.00000
     27      -2.1974      2.00000
     28      -2.1472      2.00000
     29       3.8038      0.00000
     30       4.0077      0.00000
     31       5.1604      0.00000
     32       5.2477      0.00000
     33       6.1710      0.00000
     34       7.3853      0.00000
     35       7.6496      0.00000
     36       7.7426      0.00000
     37       7.7460      0.00000
     38       7.9323      0.00000
     39       8.1833      0.00000
     40       8.7497      0.00000
     41       8.9042      0.00000
     42       9.0525      0.00000
     43       9.2710      0.00000
     44       9.3137      0.00000
     45       9.5389      0.00000
     46      10.2526      0.00000
     47      10.5106      0.00000
     48      10.7294      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6430      2.00000
      2     -21.6430      2.00000
      3     -21.0494      2.00000
      4     -21.0494      2.00000
      5     -12.8196      2.00000
      6     -12.8196      2.00000
      7     -12.7555      2.00000
      8     -12.7555      2.00000
      9      -8.7653      2.00000
     10      -8.7653      2.00000
     11      -7.9955      2.00000
     12      -7.9955      2.00000
     13      -7.1164      2.00000
     14      -7.1164      2.00000
     15      -6.6630      2.00000
     16      -6.6630      2.00000
     17      -6.2838      2.00000
     18      -6.2838      2.00000
     19      -6.1754      2.00000
     20      -6.1754      2.00000
     21      -4.3983      2.00000
     22      -4.3983      2.00000
     23      -3.0204      2.00000
     24      -3.0204      2.00000
     25      -2.4290      2.00000
     26      -2.4290      2.00000
     27      -2.1171      2.00000
     28      -2.1171      2.00000
     29       3.6520      0.00000
     30       3.6520      0.00000
     31       5.1087      0.00000
     32       5.1087      0.00000
     33       5.8623      0.00000
     34       5.8623      0.00000
     35       7.1751      0.00000
     36       7.1751      0.00000
     37       7.6854      0.00000
     38       7.6854      0.00000
     39       8.4624      0.00000
     40       8.4624      0.00000
     41       9.2140      0.00000
     42       9.2140      0.00000
     43       9.4294      0.00000
     44       9.4294      0.00000
     45       9.6582      0.00000
     46       9.6582      0.00000
     47      10.7168      0.00000
     48      10.7396      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3662      2.00000
      2     -21.3662      2.00000
      3     -21.3553      2.00000
      4     -21.3553      2.00000
      5     -12.7049      2.00000
      6     -12.7049      2.00000
      7     -12.6269      2.00000
      8     -12.6269      2.00000
      9      -8.7349      2.00000
     10      -8.7349      2.00000
     11      -8.4750      2.00000
     12      -8.4750      2.00000
     13      -6.9822      2.00000
     14      -6.9822      2.00000
     15      -6.6305      2.00000
     16      -6.6305      2.00000
     17      -6.5006      2.00000
     18      -6.5006      2.00000
     19      -5.9133      2.00000
     20      -5.9133      2.00000
     21      -4.2695      2.00000
     22      -4.2695      2.00000
     23      -3.7795      2.00000
     24      -3.7795      2.00000
     25      -2.5527      2.00000
     26      -2.5527      2.00000
     27      -2.1544      2.00000
     28      -2.1544      2.00000
     29       5.1453      0.00000
     30       5.1453      0.00000
     31       5.9641      0.00000
     32       5.9641      0.00000
     33       6.6022      0.00000
     34       6.6022      0.00000
     35       7.0947      0.00000
     36       7.0947      0.00000
     37       8.0152      0.00000
     38       8.0152      0.00000
     39       8.4632      0.00000
     40       8.4632      0.00000
     41       8.9579      0.00000
     42       8.9579      0.00000
     43       9.4558      0.00000
     44       9.4558      0.00000
     45      10.1394      0.00000
     46      10.1395      0.00000
     47      10.5585      0.00000
     48      10.5949      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3547      2.00000
      2     -21.3547      2.00000
      3     -21.3461      2.00000
      4     -21.3461      2.00000
      5     -12.8214      2.00000
      6     -12.8214      2.00000
      7     -12.7477      2.00000
      8     -12.7477      2.00000
      9      -8.5229      2.00000
     10      -8.5229      2.00000
     11      -8.2958      2.00000
     12      -8.2958      2.00000
     13      -7.1153      2.00000
     14      -7.1153      2.00000
     15      -6.7675      2.00000
     16      -6.7675      2.00000
     17      -6.2396      2.00000
     18      -6.2396      2.00000
     19      -6.2373      2.00000
     20      -6.2373      2.00000
     21      -3.9132      2.00000
     22      -3.9132      2.00000
     23      -3.8585      2.00000
     24      -3.8585      2.00000
     25      -2.3094      2.00000
     26      -2.3094      2.00000
     27      -2.0677      2.00000
     28      -2.0677      2.00000
     29       5.1482      0.00000
     30       5.1482      0.00000
     31       5.3616      0.00000
     32       5.3616      0.00000
     33       5.8219      0.00000
     34       5.8219      0.00000
     35       7.0238      0.00000
     36       7.0238      0.00000
     37       7.9039      0.00000
     38       7.9039      0.00000
     39       8.2120      0.00000
     40       8.2120      0.00000
     41       9.3058      0.00000
     42       9.3058      0.00000
     43       9.4428      0.00000
     44       9.4428      0.00000
     45       9.9509      0.00000
     46       9.9509      0.00000
     47      10.7222      0.00000
     48      10.7328      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
 10.542  -0.031   0.041  -0.001   0.005   0.011   0.000   0.001
 -0.031  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.041   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.614   0.000   0.001  -0.110  -0.001
  0.005   0.001   0.001   0.000  -3.616  -0.003  -0.001  -0.109
  0.011   0.001   0.001   0.001  -0.003  -3.621  -0.000   0.001
  0.000   0.000   0.000  -0.110  -0.001  -0.000  26.586  -0.000
  0.001  -0.001  -0.000  -0.001  -0.109   0.001  -0.000  26.585
  0.001  -0.003  -0.001  -0.000   0.001  -0.107   0.001  -0.004
 -0.000  -0.000  -0.000   0.108   0.000   0.000 -17.926  -0.000
 -0.000   0.001   0.000   0.000   0.108  -0.001  -0.000 -17.924
 -0.000   0.002   0.000   0.000  -0.001   0.105  -0.001   0.003
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.012  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.003   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  -0.001   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.002   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000   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  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.438   0.006   0.319   0.020  -0.048  -0.117   0.000  -0.001  -0.003  -0.000   0.000   0.001   0.001  -0.002   0.002  -0.004
  0.006   0.001   0.002  -0.003   0.003   0.009  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.319   0.002   0.071   0.007   0.002  -0.009   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.020  -0.003   0.007   1.215   0.009   0.021   0.042  -0.001   0.000   0.010  -0.001  -0.000  -0.005  -0.038   0.006  -0.007
 -0.048   0.003   0.002   0.009   1.153  -0.137  -0.001   0.043  -0.002  -0.001   0.012   0.002  -0.007   0.005   0.001  -0.012
 -0.117   0.009  -0.009   0.021  -0.137   0.947   0.000  -0.002   0.041  -0.000   0.002   0.015  -0.003  -0.007  -0.011   0.037
  0.000  -0.000   0.000   0.042  -0.001   0.000   0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.001   0.043  -0.002  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.001   0.000   0.000  -0.002   0.041  -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   0.010  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.001   0.012   0.002  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.000   0.002   0.015  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000   0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.038   0.005  -0.007  -0.001   0.000  -0.000  -0.000   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   0.001  -0.000  -0.007  -0.012   0.037  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.001   0.001   0.002   0.037   0.012   0.000   0.001   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.006   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.001   0.000   0.000   0.033  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000  -0.000  -0.005   0.001   0.009  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.000   0.006   0.010  -0.032   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.001  -0.001  -0.001  -0.032  -0.011  -0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0150: real time    0.0139
    FORLOC:  cpu time    0.0030: real time    0.0037
    FORNL :  cpu time    0.2210: real time    0.2208
    STRESS:  cpu time    0.6879: real time    0.6879
    FORCOR:  cpu time    0.0180: real time    0.0173
    FORHAR:  cpu time    0.0060: real time    0.0059
    MIXING:  cpu time    0.0010: real time    0.0011
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.28297   427.72238   333.83861     0.00000    -0.00000    -0.00000
  E(xc)    -239.03035  -239.12887  -239.85253    -0.00000     0.00000    -0.00000
  Local    -999.02976  -818.27131  -585.58049    -0.00001     0.00003     0.00002
  n-local  -213.81914  -228.24503  -229.91066    -0.00001    -0.00000     0.00000
  augment     7.48275     8.22705     8.78502    -0.00000     0.00000    -0.00000
  Kinetic  1160.53343  1181.59265  1208.81285     0.00002     0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.48872    -6.05063    -3.25575     0.00000     0.00000     0.00000
  in kB      11.89436   -48.34264   -26.01239     0.00000     0.00000     0.00000
  external pressure =      -20.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  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
 -----------------------------------------------------------------------------------------------
   0.933E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.995E+01 -.185E+01 0.410E+01   0.598E-03 -.134E-03 0.239E-03
   -.933E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.995E+01 0.185E+01 0.410E+01   -.598E-03 0.133E-03 0.239E-03
   -.933E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.995E+01 -.185E+01 -.410E+01   -.598E-03 -.133E-03 -.239E-03
   0.933E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.995E+01 0.185E+01 -.410E+01   0.598E-03 0.134E-03 -.238E-03
   -.843E+02 0.315E+02 -.293E+01   0.115E+03 -.638E+02 -.186E+01   -.290E+02 0.325E+02 0.569E+01   -.279E-03 -.342E-03 -.450E-03
   0.843E+02 -.315E+02 -.293E+01   -.115E+03 0.638E+02 -.186E+01   0.290E+02 -.325E+02 0.569E+01   0.279E-03 0.342E-03 -.449E-03
   0.843E+02 0.315E+02 0.293E+01   -.115E+03 -.638E+02 0.186E+01   0.290E+02 0.325E+02 -.569E+01   0.279E-03 -.342E-03 0.449E-03
   -.843E+02 -.315E+02 0.293E+01   0.115E+03 0.638E+02 0.186E+01   -.290E+02 -.325E+02 -.569E+01   -.279E-03 0.342E-03 0.450E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.190E+01 -.582E+01 -.380E+01   -.539E-04 -.171E-03 -.114E-03
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.190E+01 0.582E+01 -.380E+01   0.539E-04 0.171E-03 -.114E-03
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.190E+01 -.582E+01 0.380E+01   0.539E-04 -.171E-03 0.114E-03
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.190E+01 0.582E+01 0.380E+01   -.539E-04 0.171E-03 0.114E-03
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.923E+00 0.480E+01 0.318E+01   0.386E-04 0.132E-03 0.102E-03
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.923E+00 -.480E+01 0.318E+01   -.386E-04 -.132E-03 0.102E-03
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.923E+00 0.480E+01 -.318E+01   -.386E-04 0.132E-03 -.102E-03
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.923E+00 -.480E+01 -.318E+01   0.386E-04 -.132E-03 -.102E-03
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.112E-03 -.161E-04 -.106E-03
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.112E-03 0.160E-04 -.106E-03
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.112E-03 -.160E-04 0.106E-03
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.112E-03 0.161E-04 0.106E-03
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.371E-01 -.460E+01 0.404E+01   0.461E-05 -.121E-03 0.103E-03
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.371E-01 0.460E+01 0.404E+01   -.461E-05 0.121E-03 0.103E-03
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.371E-01 -.460E+01 -.404E+01   -.461E-05 -.121E-03 -.103E-03
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.371E-01 0.460E+01 -.404E+01   0.461E-05 0.121E-03 -.103E-03
 -----------------------------------------------------------------------------------------------
   -.485E-03 -.420E-03 0.595E-03   0.284E-13 -.284E-13 0.355E-13   0.000E+00 0.888E-15 -.178E-14   0.919E-07 0.180E-07 -.900E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.582859     -0.964169     -0.573894
      1.53639      2.28621      5.36903        -0.582859      0.964169     -0.573894
      3.97279      0.03434      3.49807        -0.582859     -0.964169      0.573894
      3.33641      4.60676      7.93162         0.582859      0.964169      0.573894
      2.16840      2.20452      1.52603         1.286084      0.238182      0.896631
      0.26800      2.43658      5.95958        -1.286084     -0.238182      0.896631
      2.70440      4.52507      2.90752        -1.286084      0.238182     -0.896631
      4.60480      0.11603      7.34107         1.286084     -0.238182     -0.896631
      2.40716      3.03203      2.05362        -0.282324     -0.326393     -0.321049
      0.02924      1.60907      6.48717         0.282324      0.326393     -0.321049
      2.46564      0.71148      2.37993         0.282324     -0.326393      0.321049
      4.84356      3.92962      6.81348        -0.282324      0.326393      0.321049
      0.73287      1.45081      0.35202        -0.198860     -0.263298     -0.193774
      1.70353      3.19029      4.78557         0.198860      0.263298     -0.193774
      4.13993      3.77136      4.08153         0.198860     -0.263298      0.193774
      3.16927      0.86974      8.51508        -0.198860      0.263298      0.193774
      0.14082      2.42126      1.66879        -1.150930      0.326690      0.872433
      2.29558      2.21984      6.10234         1.150930     -0.326690      0.872433
      4.73198      0.10071      2.76476         1.150930      0.326690     -0.872433
      2.57722      4.54039      7.19831        -1.150930     -0.326690     -0.872433
      0.89513      3.16894      0.24385        -0.217282      0.988245     -0.531602
      1.54127      1.47216      4.67739         0.217282     -0.988245     -0.531602
      3.97767      0.84839      4.18970         0.217282      0.988245      0.531602
      3.33153      3.79271      8.62325        -0.217282     -0.988245      0.531602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000485     -0.000420      0.000595


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -121.69712065 eV

  energy  without entropy=     -121.69712065  energy(sigma->0) =     -121.69712065
 


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


    POTLOK:  cpu time    0.3929: real time    0.3931


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


 writing wavefunctions
     LOOP+:  cpu time   14.8037: real time   14.9078
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    58743. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21086. kBytes
   fftplans  :       1218. kBytes
   grid      :       4187. kBytes
   one-center:        557. kBytes
   wavefun   :       1695. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       16.169
                            User time (sec):       15.186
                          System time (sec):        0.983
                         Elapsed time (sec):       16.405
  
                   Maximum memory used (kb):       65660.
                   Average memory used (kb):           0.
  
                          Minor page faults:        18235
                          Major page faults:            0
                 Voluntary context switches:         1357
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           16.409731                                1   1
    2      brgrid                                0.002836                              1   2
    3      fft3d_mpi                             0.064912                            159   2
    4        fftbas_plan_mpi                       0.058012                          159   3
    5          dfftw_execute                         0.023196                        477   4
    6          map_backward                          0.013021                        144   4
    7            map_gather                            0.003891                       72   5
    8            map_scatter                           0.003388                       72   5
    9          map_forward                           0.018401                        174   4
   10            map_gather                            0.004055                       99   5
   11            map_scatter                           0.004555                       99   5
   12      spher                                 0.017095                              1   2
   13      phase                                 0.013408                              5   2
   14      setdij_                               0.009325                             13   2
   15      proj                                  0.038970                              4   2
   16        proj1                                 0.038933                           12   3
   17      orthch                                0.010032                              1   2
   18        overl                                 0.000111                            4   3
   19        redis_proj                            0.001638                           12   3
   20        redis_pw                              0.004915                            8   3
   21        orth1                                 0.001373                            8   3
   22        lincom                                0.001223                            4   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.512009                             12   2
   25        set_rsgf_all                          0.000009                           12   3
   26      eddav                                 7.909668                             15   2
   27        phase                                 0.178353                           60   3
   28        redis_proj                            0.099353                         2536   3
   29        redis_pw                              0.225500                         2022   3
   30        w1_copy                               0.040633                         2082   3
   31        fftwav_mpi                            0.561453                          694   3
   32          fftwav                                0.560848                        694   4
   33            fft3d                                 0.379187                      694   5
   34        eccp                                  0.035311                          180   3
   35        truncate_high_frequency_w1            0.000175                          874   3
   36        setup_precond                         0.018404                          180   3
   37        hamiltmu                              3.581236                          694   3
   38          vhamil                                0.249315                        694   4
   39          overl1                                0.037216                        694   4
   40          vnlac0                                2.761980                        694   4
   41            gemm                                  2.304847                    16656   5
   42            work_mul_crexp                        0.438121                    16656   5
   43          kinhamil                              0.487006                        694   4
   44            fftext_mpi                            0.467289                      694   5
   45              fft3d_mpi                             0.432990                    694   6
   46                fft3d                                 0.432283                  694   7
   47        overl                                 0.017214                         1208   3
   48        orth1                                 0.255584                         2082   3
   49        apply_precond                         0.007719                          514   3
   50        w1_projall                            1.909573                          514   3
   51          proj1                                 1.908559                        514   4
   52        pdssyex_zheevx                        0.094737                           60   3
   53        lincom                                0.025522                           60   3
   54      set_charge                            0.129372                             10   2
   55        soft_charge                           0.077490                           10   3
   56          fftwav_mpi                            0.049705                         80   4
   57            fftwav                                0.049663                       80   5
   58              fft3d                                 0.041327                     80   6
   59          pw_charge                             0.007065                         80   4
   60          fft3d_mpi                             0.007171                         10   4
   61            fftbas_plan_mpi                       0.004280                       10   5
   62              dfftw_execute                         0.001381                     30   6
   63              map_backward                          0.002636                     20   6
   64                map_gather                            0.000839                   20   7
   65                map_scatter                           0.000092                   20   7
   66        depsum                                0.003226                           10   3
   67        fft3d_mpi                             0.004140                           10   3
   68          fftbas_plan_mpi                       0.003965                         10   4
   69            dfftw_execute                         0.001443                       30   5
   70            map_backward                          0.002262                       20   5
   71              map_gather                            0.000612                     10   6
   72              map_scatter                           0.000486                     10   6
   73      brmix                                 0.008105                             10   2
   74        brpre                                 0.000172                           10   3
   75        setg0                                 0.002932                           11   3
   76        broyd                                 0.003213                           10   3
   77          brsav                                 0.000182                         96   4
   78          brget                                 0.000479                        309   4
   79      force_and_stress                      1.327033                              1   2
   80        set_charge                            0.013777                            1   3
   81          soft_charge                           0.008516                          1   4
   82            fftwav_mpi                            0.004959                        8   5
   83              fftwav                                0.004955                      8   6
   84                fft3d                                 0.004133                    8   7
   85            pw_charge                             0.000715                        8   5
   86            fft3d_mpi                             0.000682                        1   5
   87              fftbas_plan_mpi                       0.000399                      1   6
   88                dfftw_execute                         0.000137                    3   7
   89                map_backward                          0.000235                    2   7
   90                  map_gather                            0.000085                  2   8
   91                  map_scatter                           0.000009                  2   8
   92          depsum                                0.000426                          1   4
   93          fft3d_mpi                             0.000456                          1   4
   94            fftbas_plan_mpi                       0.000438                        1   5
   95              dfftw_execute                         0.000137                      3   6
   96              map_backward                          0.000271                      2   6
   97                map_gather                            0.000055                    1   7
   98                map_scatter                           0.000048                    1   7
   99        forloc                                0.003730                            1   3
  100        fornl                                 0.217546                            1   3
  101          phase                                 0.012249                          4   4
  102        fordep                                0.003229                            1   3
  103          setdij_                               0.003162                          6   4
  104        setdij_                               0.010676                           20   3
  105        set_dd_paw                            0.374080                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.000731                            1   3
  108        strelo                                0.002189                            1   3
  109        strenl                                0.674554                            1   3
  110          spher                                 0.229251                         19   4
  111          phase                                 0.111484                         36   4
  112          proj1                                 0.327029                        108   4
  113        fft3d_mpi                             0.004550                           11   3
  114          fftbas_plan_mpi                       0.004351                         11   4
  115            dfftw_execute                         0.001832                       33   5
  116            map_forward                           0.001113                       10   5
  117              map_gather                            0.000249                      5   6
  118              map_scatter                           0.000239                      5   6
  119            map_backward                          0.001158                       12   5
  120              map_gather                            0.000354                      6   6
  121              map_scatter                           0.000283                      6   6
  122        forhar                                0.005538                            2   3
  123        strehar                               0.001788                            1   3
  124        chggra                                0.001954                            1   3
  125          fft3d_mpi                             0.001093                          3   4
  126            fftbas_plan_mpi                       0.001040                        3   5
  127              dfftw_execute                         0.000436                      9   6
  128              map_forward                           0.000375                      4   6
  129                map_gather                            0.000096                    2   7
  130                map_scatter                           0.000096                    2   7
  131              map_backward                          0.000161                      2   6
  132                map_gather                            0.000051                    1   7
  133                map_scatter                           0.000046                    1   7
  134        brmix                                 0.001117                            1   3
  135          brpre                                 0.000017                          1   4
  136          setg0                                 0.000290                          1   4
  137          broyd                                 0.000644                          1   4
  138            brsav                                 0.000029                       16   5
  139            brget                                 0.000086                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.886079          13
 total_time                              2.366966           1
 gemm                                    2.304847       16656
 proj1                                   2.274521         634
 eddav                                   0.858900          15
 fft3d                                   0.856930        1476
 work_mul_crexp                          0.438121       16656
 phase                                   0.315495         105
 orth1                                   0.256958        2090
 vhamil                                  0.249315         694
 spher                                   0.246346          20
 redis_pw                                0.230416        2030
 fornl                                   0.205297           1
 fftwav                                  0.190819         782
 redis_proj                              0.100991        2548
 pdssyex_zheevx                          0.094737          60
 set_charge                              0.048895          11
 hamiltmu                                0.045719         694
 w1_copy                                 0.040633        2082
 overl1                                  0.037216         694
 eccp                                    0.035311         180
 fftext_mpi                              0.034299         694
 dfftw_execute                           0.028562         585
 lincom                                  0.026745          64
 setdij_                                 0.023163          39
 kinhamil                                0.019717         694
 vnlac0                                  0.019013         694
 setup_precond                           0.018404         180
 overl                                   0.017325        1212
 soft_charge                             0.015709          11
 force_and_stress                        0.011573           1
 fft3d_mpi                               0.011226         889
 map_forward                             0.010601         188
 map_gather                              0.010287         218
 map_backward                            0.009504         202
 map_scatter                             0.009242         218
 pw_charge                               0.007780          88
 apply_precond                           0.007719         514
 strenl                                  0.006789           1
 forhar                                  0.005538           2
 fftbas_plan_mpi                         0.004290         195
 forloc                                  0.003730           1
 depsum                                  0.003652          11
 setg0                                   0.003222          12
 broyd                                   0.003081          11
 brgrid                                  0.002836           1
 strelo                                  0.002189           1
 brmix                                   0.001954          11
 strehar                                 0.001788           1
 w1_projall                              0.001014         514
 chggra                                  0.000861           1
 orthch                                  0.000772           1
 strkin                                  0.000731           1
 fftwav_mpi                              0.000651         782
 brget                                   0.000565         368
 brsav                                   0.000211         112
 brpre                                   0.000189          11
 truncate_high_frequency_w1              0.000175         874
 fordep                                  0.000067           1
 proj                                    0.000037           4
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    16.4097309112549     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             16.409731           1
 eddav                                   7.909668          15
 set_dd_paw                              4.886089          13
 hamiltmu                                3.581236         694
 vnlac0                                  2.761980         694
 gemm                                    2.304847       16656
 proj1                                   2.274521         634
 w1_projall                              1.909573         514
 force_and_stress                        1.327033           1
 fft3d                                   0.856930        1476
 strenl                                  0.674554           1
 fftwav_mpi                              0.616117         782
 fftwav                                  0.615465         782
 fft3d_mpi                               0.515994         889
 kinhamil                                0.487006         694
 fftext_mpi                              0.467289         694
 work_mul_crexp                          0.438121       16656
 phase                                   0.315495         105
 orth1                                   0.256958        2090
 vhamil                                  0.249315         694
 spher                                   0.246346          20
 redis_pw                                0.230416        2030
 fornl                                   0.217546           1
 set_charge                              0.143149          11
 redis_proj                              0.100991        2548
 pdssyex_zheevx                          0.094737          60
 soft_charge                             0.086006          11
 fftbas_plan_mpi                         0.072485         195
 w1_copy                                 0.040633        2082
 proj                                    0.038970           4
 overl1                                  0.037216         694
 eccp                                    0.035311         180
 dfftw_execute                           0.028562         585
 lincom                                  0.026745          64
 setdij_                                 0.023163          39
 map_forward                             0.019890         188
 map_backward                            0.019743         202
 setup_precond                           0.018404         180
 overl                                   0.017325        1212
 map_gather                              0.010287         218
 orthch                                  0.010032           1
 map_scatter                             0.009242         218
 brmix                                   0.009222          11
 pw_charge                               0.007780          88
 apply_precond                           0.007719         514
 forhar                                  0.005538           2
 broyd                                   0.003857          11
 forloc                                  0.003730           1
 depsum                                  0.003652          11
 fordep                                  0.003229           1
 setg0                                   0.003222          12
 brgrid                                  0.002836           1
 strelo                                  0.002189           1
 chggra                                  0.001954           1
 strehar                                 0.001788           1
 strkin                                  0.000731           1
 brget                                   0.000565         368
 brsav                                   0.000211         112
 brpre                                   0.000189          11
 truncate_high_frequency_w1              0.000175         874
 set_rsgf_all                            0.000010          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.013742  0.009397  0.003784  0.003742 seconds
Profiling took   0.011128 seconds
