 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:41:27
 running   16 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


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

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

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

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

  PAW_PBE C_h_GW 23May2013              :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0117 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0522 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0035 (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 =  73728
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2412
   dimension x,y,z NGX =    36 NGY =   32 NGZ =   64
   dimension x,y,z NGXF=    72 NGYF=   64 NGZF=  128
   support grid    NGXF=    72 NGYF=   64 NGZF=  128
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  12.28, 11.46, 12.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.56, 22.93, 24.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    34 NGY =   32 NGZ =   61
 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  =  800.0 eV  58.80 Ry    7.67 a.u.  11.24 10.70 20.45*2*pi/ulx,y,z
   ENINI  =  800.0     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  :      800.00
  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:   10335
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   10302
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   10322
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   10316

 maximum and minimum number of plane-waves per node :     10335    10302

 maximum number of plane-waves:     10335
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   10   IZMAX=   20
   IXMIN=  -11   IYMIN=  -11   IZMIN=  -20

 WARNING: aliasing errors must be expected set NGX to  46 to avoid them
 WARNING: aliasing errors must be expected set NGY to  44 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  82 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    65701. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      25798. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   wavefun   :       2058. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 21   NGZ = 41
  (NGX  = 72   NGY  = 64   NGZ  =128)
  gives a total of  19803 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          303 (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    0.0016


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


    POTLOK:  cpu time    0.0250: real time    0.0358
    SETDIJ:  cpu time    0.3759: real time    0.3758
     EDDAV:  cpu time    0.5059: real time    0.5066
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9069: real time    0.9186

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4262357E+03  (-0.3198500E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00010923
  eigenvalues    EBANDS =       -99.03542037
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       426.23573763 eV

  energy without entropy =      426.23584686  energy(sigma->0) =      426.23579224


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




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


     EDDAV:  cpu time    0.7659: real time    0.7876
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7659: real time    0.7878

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.4835437E+03  (-0.4549830E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -582.57917962
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -57.30791239 eV

  energy without entropy =      -57.30791239  energy(sigma->0) =      -57.30791239


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




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


     EDDAV:  cpu time    0.6569: real time    0.6587
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6569: real time    0.6589

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7104850E+02  (-0.6999279E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.62767996
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.35641273 eV

  energy without entropy =     -128.35641273  energy(sigma->0) =     -128.35641273


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




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


     EDDAV:  cpu time    0.7949: real time    0.7965
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7949: real time    0.7967

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.4920235E+01  (-0.4908719E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.54791483
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.27664760 eV

  energy without entropy =     -133.27664760  energy(sigma->0) =     -133.27664760


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




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


     EDDAV:  cpu time    0.6749: real time    0.6889
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0200: real time    0.0193
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.6959: real time    0.7093

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9054802E-01  (-0.9049681E-01)
 number of electron      56.0000024 magnetization 
 augmentation part        0.7112110 magnetization 

 Broyden mixing:
  rms(total) = 0.19570E+01    rms(broyden)= 0.19561E+01
  rms(prec ) = 0.26921E+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  =       172.74905283
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.63846285
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.36719562 eV

  energy without entropy =     -133.36719562  energy(sigma->0) =     -133.36719562


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




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


    POTLOK:  cpu time    0.0220: real time    0.0241
    SETDIJ:  cpu time    0.3769: real time    0.3772
     EDDAV:  cpu time    0.7519: real time    0.7523
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0166
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1688: real time    1.1713

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.9779807E+01  (-0.1572822E+01)
 number of electron      56.0000019 magnetization 
 augmentation part        0.5644561 magnetization 

 Broyden mixing:
  rms(total) = 0.88242E+00    rms(broyden)= 0.88230E+00
  rms(prec ) = 0.11452E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3541
  1.3541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.05985625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.42266230
  PAW double counting   =      2222.56306399    -2206.77040746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.08266980
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.58738814 eV

  energy without entropy =     -123.58738814  energy(sigma->0) =     -123.58738814


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




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


    POTLOK:  cpu time    0.0230: real time    0.0237
    SETDIJ:  cpu time    0.3649: real time    0.3769
     EDDAV:  cpu time    0.6829: real time    0.6824
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0163
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.0878: real time    1.1004

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.1352121E+01  (-0.2388259E+00)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5466715 magnetization 

 Broyden mixing:
  rms(total) = 0.41166E+00    rms(broyden)= 0.41160E+00
  rms(prec ) = 0.50706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7522
  1.2477  2.2567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1207.50826814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.86149715
  PAW double counting   =      2354.64897397    -2339.05451317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.52277617
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.23526728 eV

  energy without entropy =     -122.23526728  energy(sigma->0) =     -122.23526728


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




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


    POTLOK:  cpu time    0.0210: real time    0.0241
    SETDIJ:  cpu time    0.3789: real time    0.3772
     EDDAV:  cpu time    0.7319: real time    0.7321
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0163
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1488: real time    1.1509

 eigenvalue-minimisations  :   608
 total energy-change (2. order) : 0.1754719E+00  (-0.4690382E-01)
 number of electron      56.0000019 magnetization 
 augmentation part        0.5590065 magnetization 

 Broyden mixing:
  rms(total) = 0.68005E-01    rms(broyden)= 0.67994E-01
  rms(prec ) = 0.92995E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6104
  2.2492  1.2911  1.2911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.34002867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.70831037
  PAW double counting   =      2381.63864422    -2365.97839901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.42814135
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.05979536 eV

  energy without entropy =     -122.05979536  energy(sigma->0) =     -122.05979536


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




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


    POTLOK:  cpu time    0.0220: real time    0.0261
    SETDIJ:  cpu time    0.3639: real time    0.3771
     EDDAV:  cpu time    0.6839: real time    0.6837
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0163
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0878: real time    1.1044

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3857432E-02  (-0.4626555E-02)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5562502 magnetization 

 Broyden mixing:
  rms(total) = 0.27068E-01    rms(broyden)= 0.27064E-01
  rms(prec ) = 0.34193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6497
  2.4956  1.1736  1.1736  1.7559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.47632050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.02138039
  PAW double counting   =      2391.31054839    -2375.67854564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.58053451
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.06365279 eV

  energy without entropy =     -122.06365279  energy(sigma->0) =     -122.06365279


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




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


    POTLOK:  cpu time    0.0210: real time    0.0238
    SETDIJ:  cpu time    0.3769: real time    0.3770
     EDDAV:  cpu time    0.6979: real time    0.7104
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0163
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1128: real time    1.1287

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4675050E-02  (-0.1191264E-02)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5556535 magnetization 

 Broyden mixing:
  rms(total) = 0.14789E-01    rms(broyden)= 0.14785E-01
  rms(prec ) = 0.18951E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5936
  2.5017  1.5632  1.5632  0.8914  1.4487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.53068353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.14496152
  PAW double counting   =      2393.70553576    -2378.06946550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.65849517
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.06832784 eV

  energy without entropy =     -122.06832784  energy(sigma->0) =     -122.06832784


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




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


    POTLOK:  cpu time    0.0230: real time    0.0248
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    0.7529: real time    0.7543
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.1718: real time    1.1744

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3351888E-03  (-0.2278945E-03)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5573953 magnetization 

 Broyden mixing:
  rms(total) = 0.81995E-02    rms(broyden)= 0.81958E-02
  rms(prec ) = 0.10815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5632
  2.6776  2.2647  1.4000  0.9666  1.0352  1.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.16160531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12524838
  PAW double counting   =      2393.50629557    -2377.86364595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.01477481
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.06866303 eV

  energy without entropy =     -122.06866303  energy(sigma->0) =     -122.06866303


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




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


    POTLOK:  cpu time    0.0220: real time    0.4368
    SETDIJ:  cpu time    0.3639: real time    0.3773
     EDDAV:  cpu time    0.6449: real time    0.6455
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0163
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.0488: real time    1.4772

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9112679E-04  (-0.7947397E-04)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5566806 magnetization 

 Broyden mixing:
  rms(total) = 0.20845E-02    rms(broyden)= 0.20836E-02
  rms(prec ) = 0.26938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5556
  2.7503  2.4163  1.3485  1.3485  0.9384  1.0437  1.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.59289012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.14612762
  PAW double counting   =      2395.02037199    -2379.38348113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.59870159
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.06875415 eV

  energy without entropy =     -122.06875415  energy(sigma->0) =     -122.06875415


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




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


    POTLOK:  cpu time    0.0230: real time    0.0238
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    0.7079: real time    0.7084
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0163
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.1258: real time    1.1270

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.3572919E-04  (-0.1732094E-04)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5563276 magnetization 

 Broyden mixing:
  rms(total) = 0.87253E-03    rms(broyden)= 0.87000E-03
  rms(prec ) = 0.11030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5600
  2.8370  2.2576  1.6648  1.6648  1.0959  0.9982  0.9810  0.9810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.59001630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.14581731
  PAW double counting   =      2394.85643197    -2379.21941025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.60143170
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.06878988 eV

  energy without entropy =     -122.06878988  energy(sigma->0) =     -122.06878988


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




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


    POTLOK:  cpu time    0.0230: real time    0.0236
    SETDIJ:  cpu time    0.3649: real time    0.3772
     EDDAV:  cpu time    0.6819: real time    0.6820
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0164
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.0878: real time    1.1007

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3932811E-05  (-0.1013050E-05)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5563615 magnetization 

 Broyden mixing:
  rms(total) = 0.51942E-03    rms(broyden)= 0.51924E-03
  rms(prec ) = 0.67148E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5861
  2.8654  2.5560  1.9489  1.4152  1.4152  0.9451  1.0271  1.0508  1.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.58677183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.14711836
  PAW double counting   =      2394.67676597    -2379.03911550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.60660991
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.06879382 eV

  energy without entropy =     -122.06879382  energy(sigma->0) =     -122.06879382


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




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


    POTLOK:  cpu time    0.0220: real time    0.0229
    SETDIJ:  cpu time    0.3769: real time    0.3769
     EDDAV:  cpu time    0.6359: real time    0.6485
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.0348: real time    1.0485

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7332173E-06  (-0.2237067E-06)
 number of electron      56.0000018 magnetization 
 augmentation part        0.5563615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.59293439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.14690250
  PAW double counting   =      2394.67981885    -2379.04217429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.60022630
  atomic energy  EATOM  =      2517.64248002
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.06879455 eV

  energy without entropy =     -122.06879455  energy(sigma->0) =     -122.06879455


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




 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)
       1-109.7567       2-109.7567       3-109.7567       4-109.7567       5-108.4355
       6-108.4355       7-108.4355       8-108.4355       9 -38.2399      10 -38.2399
      11 -38.2399      12 -38.2399      13 -36.5812      14 -36.5812      15 -36.5812
      16 -36.5812      17 -36.9597      18 -36.9597      19 -36.9597      20 -36.9597
      21 -36.8182      22 -36.8182      23 -36.8182      24 -36.8182
 
 
 
 E-fermi :  -1.9866     XC(G=0):  -7.5601     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6570      2.00000
      2     -21.6107      2.00000
      3     -21.0406      2.00000
      4     -21.0047      2.00000
      5     -12.9025      2.00000
      6     -12.7614      2.00000
      7     -12.6101      2.00000
      8     -12.3885      2.00000
      9      -8.9071      2.00000
     10      -8.7071      2.00000
     11      -8.3390      2.00000
     12      -8.2936      2.00000
     13      -7.0146      2.00000
     14      -7.0057      2.00000
     15      -6.6374      2.00000
     16      -6.6146      2.00000
     17      -6.5337      2.00000
     18      -6.5152      2.00000
     19      -6.0490      2.00000
     20      -5.8692      2.00000
     21      -4.4136      2.00000
     22      -4.3938      2.00000
     23      -3.3753      2.00000
     24      -3.0066      2.00000
     25      -2.9878      2.00000
     26      -2.3935      2.00000
     27      -2.2093      2.00000
     28      -2.1567      2.00000
     29       3.8079      0.00000
     30       4.0116      0.00000
     31       5.1620      0.00000
     32       5.2480      0.00000
     33       6.1674      0.00000
     34       7.3906      0.00000
     35       7.6465      0.00000
     36       7.7386      0.00000
     37       7.7449      0.00000
     38       7.9297      0.00000
     39       8.1811      0.00000
     40       8.7453      0.00000
     41       8.9022      0.00000
     42       9.0451      0.00000
     43       9.2664      0.00000
     44       9.3140      0.00000
     45       9.5350      0.00000
     46      10.2455      0.00000
     47      10.5131      0.00000
     48      10.7146      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6163      2.00000
      2     -21.6163      2.00000
      3     -21.0216      2.00000
      4     -21.0216      2.00000
      5     -12.8183      2.00000
      6     -12.8183      2.00000
      7     -12.7531      2.00000
      8     -12.7531      2.00000
      9      -8.7706      2.00000
     10      -8.7706      2.00000
     11      -8.0012      2.00000
     12      -8.0012      2.00000
     13      -7.1233      2.00000
     14      -7.1233      2.00000
     15      -6.6707      2.00000
     16      -6.6707      2.00000
     17      -6.2909      2.00000
     18      -6.2909      2.00000
     19      -6.1822      2.00000
     20      -6.1822      2.00000
     21      -4.4047      2.00000
     22      -4.4047      2.00000
     23      -3.0300      2.00000
     24      -3.0300      2.00000
     25      -2.4389      2.00000
     26      -2.4389      2.00000
     27      -2.1279      2.00000
     28      -2.1279      2.00000
     29       3.6572      0.00000
     30       3.6572      0.00000
     31       5.1092      0.00000
     32       5.1092      0.00000
     33       5.8642      0.00000
     34       5.8642      0.00000
     35       7.1758      0.00000
     36       7.1758      0.00000
     37       7.6839      0.00000
     38       7.6839      0.00000
     39       8.4571      0.00000
     40       8.4571      0.00000
     41       9.2089      0.00000
     42       9.2089      0.00000
     43       9.4257      0.00000
     44       9.4257      0.00000
     45       9.6514      0.00000
     46       9.6514      0.00000
     47      10.6874      0.00000
     48      10.7177      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3388      2.00000
      2     -21.3388      2.00000
      3     -21.3280      2.00000
      4     -21.3280      2.00000
      5     -12.7023      2.00000
      6     -12.7023      2.00000
      7     -12.6241      2.00000
      8     -12.6241      2.00000
      9      -8.7376      2.00000
     10      -8.7376      2.00000
     11      -8.4784      2.00000
     12      -8.4784      2.00000
     13      -6.9879      2.00000
     14      -6.9879      2.00000
     15      -6.6355      2.00000
     16      -6.6355      2.00000
     17      -6.5094      2.00000
     18      -6.5093      2.00000
     19      -5.9181      2.00000
     20      -5.9181      2.00000
     21      -4.2754      2.00000
     22      -4.2754      2.00000
     23      -3.7833      2.00000
     24      -3.7833      2.00000
     25      -2.5634      2.00000
     26      -2.5634      2.00000
     27      -2.1630      2.00000
     28      -2.1630      2.00000
     29       5.1478      0.00000
     30       5.1478      0.00000
     31       5.9643      0.00000
     32       5.9643      0.00000
     33       6.5990      0.00000
     34       6.5990      0.00000
     35       7.0896      0.00000
     36       7.0896      0.00000
     37       8.0124      0.00000
     38       8.0124      0.00000
     39       8.4637      0.00000
     40       8.4637      0.00000
     41       8.9595      0.00000
     42       8.9595      0.00000
     43       9.4541      0.00000
     44       9.4541      0.00000
     45      10.1373      0.00000
     46      10.1373      0.00000
     47      10.5545      0.00000
     48      10.5789      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3274      2.00000
      2     -21.3274      2.00000
      3     -21.3187      2.00000
      4     -21.3187      2.00000
      5     -12.8195      2.00000
      6     -12.8195      2.00000
      7     -12.7456      2.00000
      8     -12.7456      2.00000
      9      -8.5273      2.00000
     10      -8.5273      2.00000
     11      -8.2994      2.00000
     12      -8.2994      2.00000
     13      -7.1219      2.00000
     14      -7.1219      2.00000
     15      -6.7749      2.00000
     16      -6.7749      2.00000
     17      -6.2458      2.00000
     18      -6.2458      2.00000
     19      -6.2426      2.00000
     20      -6.2426      2.00000
     21      -3.9200      2.00000
     22      -3.9200      2.00000
     23      -3.8642      2.00000
     24      -3.8642      2.00000
     25      -2.3199      2.00000
     26      -2.3199      2.00000
     27      -2.0788      2.00000
     28      -2.0788      2.00000
     29       5.1508      0.00000
     30       5.1508      0.00000
     31       5.3629      0.00000
     32       5.3629      0.00000
     33       5.8224      0.00000
     34       5.8224      0.00000
     35       7.0221      0.00000
     36       7.0221      0.00000
     37       7.9009      0.00000
     38       7.9009      0.00000
     39       8.2113      0.00000
     40       8.2113      0.00000
     41       9.3042      0.00000
     42       9.3042      0.00000
     43       9.4368      0.00000
     44       9.4368      0.00000
     45       9.9412      0.00000
     46       9.9412      0.00000
     47      10.7211      0.00000
     48      10.7356      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
 10.544  -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  -0.112  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.110
  0.011   0.001   0.001   0.001  -0.003  -3.621  -0.000   0.001
  0.000   0.000   0.000  -0.112  -0.001  -0.000  26.587  -0.000
  0.001  -0.001  -0.000  -0.001  -0.110   0.001  -0.000  26.586
  0.001  -0.003  -0.001  -0.000   0.001  -0.108   0.001  -0.004
 -0.000  -0.000  -0.000   0.110   0.000   0.000 -17.927  -0.000
 -0.000   0.001   0.000   0.000   0.109  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.002   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.430   0.016   0.290   0.020  -0.047  -0.114   0.000  -0.001  -0.002  -0.000  -0.000  -0.001   0.001  -0.002   0.002  -0.004
  0.016   0.001   0.003  -0.002  -0.000   0.002  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.290   0.003   0.061   0.003   0.011   0.011  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.020  -0.002   0.003   1.210   0.009   0.021   0.040  -0.001   0.000   0.017  -0.000  -0.000  -0.005  -0.038   0.006  -0.007
 -0.047  -0.000   0.011   0.009   1.149  -0.136  -0.001   0.041  -0.001  -0.000   0.018   0.000  -0.007   0.005   0.001  -0.011
 -0.114   0.002   0.011   0.021  -0.136   0.944   0.000  -0.001   0.040  -0.000   0.000   0.019  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
 -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.018   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.001  -0.000   0.000   0.019  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -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   0.000   0.000  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.037   0.013   0.000   0.001   0.001   0.000   0.001   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
 -0.002   0.000   0.000  -0.005   0.000   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.000   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.002  -0.031  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0160: real time    0.0165
    FORLOC:  cpu time    0.0050: real time    0.0047
    FORNL :  cpu time    0.2720: real time    0.2722
    STRESS:  cpu time    0.8749: real time    0.8743
    FORCOR:  cpu time    0.0220: real time    0.0228
    FORHAR:  cpu time    0.0080: real time    0.0075
    MIXING:  cpu time    0.0010: real time    0.0015
    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   465.56227   427.96827   334.03753     0.00000    -0.00000    -0.00000
  E(xc)    -239.01450  -239.10114  -239.83171    -0.00000     0.00000    -0.00000
  Local    -998.64125  -817.71137  -584.95968    -0.00001     0.00003     0.00002
  n-local  -205.82956  -219.52812  -221.16616    -0.00001    -0.00002    -0.00000
  augment     8.12338     8.90490     9.46990    -0.00000     0.00000    -0.00000
  Kinetic  1157.09493  1177.99408  1205.16987    -0.00000     0.00003     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36410     0.57910     3.37121     0.00000     0.00000     0.00000
  in kB      58.83680     4.62685    26.93490     0.00000     0.00000     0.00000
  external pressure =       30.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.999E+01 -.185E+01 0.411E+01   0.108E-02 -.210E-03 0.455E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.999E+01 0.185E+01 0.411E+01   -.108E-02 0.210E-03 0.455E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.999E+01 -.185E+01 -.411E+01   -.108E-02 -.210E-03 -.455E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.999E+01 0.185E+01 -.411E+01   0.108E-02 0.210E-03 -.455E-03
   -.843E+02 0.315E+02 -.293E+01   0.115E+03 -.638E+02 -.186E+01   -.291E+02 0.325E+02 0.565E+01   -.452E-03 -.456E-03 -.639E-03
   0.843E+02 -.315E+02 -.293E+01   -.115E+03 0.638E+02 -.186E+01   0.291E+02 -.325E+02 0.565E+01   0.453E-03 0.456E-03 -.639E-03
   0.843E+02 0.315E+02 0.293E+01   -.115E+03 -.638E+02 0.186E+01   0.291E+02 0.325E+02 -.565E+01   0.453E-03 -.456E-03 0.639E-03
   -.843E+02 -.315E+02 0.293E+01   0.115E+03 0.638E+02 0.186E+01   -.291E+02 -.325E+02 -.565E+01   -.453E-03 0.456E-03 0.639E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.189E+01 -.577E+01 -.377E+01   -.876E-04 -.260E-03 -.172E-03
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.189E+01 0.577E+01 -.377E+01   0.876E-04 0.260E-03 -.172E-03
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.189E+01 -.577E+01 0.377E+01   0.876E-04 -.260E-03 0.172E-03
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.189E+01 0.577E+01 0.377E+01   -.876E-04 0.260E-03 0.172E-03
   0.124E+02 0.375E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.923E+00 0.480E+01 0.318E+01   0.746E-04 0.129E-03 0.114E-03
   -.124E+02 -.375E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.923E+00 -.480E+01 0.318E+01   -.746E-04 -.129E-03 0.114E-03
   -.124E+02 0.375E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.923E+00 0.480E+01 -.318E+01   -.746E-04 0.129E-03 -.114E-03
   0.124E+02 -.375E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.923E+00 -.480E+01 -.318E+01   0.746E-04 -.129E-03 -.114E-03
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.452E+01 -.317E+00 -.432E+01   0.146E-03 -.219E-04 -.922E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.452E+01 0.317E+00 -.432E+01   -.146E-03 0.219E-04 -.921E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.452E+01 -.317E+00 0.432E+01   -.146E-03 -.219E-04 0.921E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.452E+01 0.317E+00 0.432E+01   0.146E-03 0.219E-04 0.922E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.345E-01 -.459E+01 0.404E+01   0.352E-04 -.127E-03 0.120E-03
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.345E-01 0.459E+01 0.404E+01   -.352E-04 0.127E-03 0.120E-03
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.345E-01 -.459E+01 -.404E+01   -.352E-04 -.127E-03 -.120E-03
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.345E-01 0.459E+01 -.404E+01   0.352E-04 0.127E-03 -.120E-03
 -----------------------------------------------------------------------------------------------
   -.483E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   0.000E+00 -.622E-14 0.000E+00   0.857E-07 0.152E-07 -.829E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.672927     -0.981382     -0.542878
      1.53639      2.28621      5.36903        -0.672927      0.981382     -0.542878
      3.97279      0.03434      3.49807        -0.672927     -0.981382      0.542878
      3.33641      4.60676      7.93162         0.672927      0.981382      0.542878
      2.16840      2.20452      1.52603         1.197572      0.229425      0.860078
      0.26800      2.43658      5.95958        -1.197572     -0.229425      0.860078
      2.70440      4.52507      2.90752        -1.197572      0.229425     -0.860078
      4.60480      0.11603      7.34107         1.197572     -0.229425     -0.860078
      2.40716      3.03203      2.05362        -0.272861     -0.298249     -0.301845
      0.02924      1.60907      6.48717         0.272861      0.298249     -0.301845
      2.46564      0.71148      2.37993         0.272861     -0.298249      0.301845
      4.84356      3.92962      6.81348        -0.272861      0.298249      0.301845
      0.73287      1.45081      0.35202        -0.198839     -0.257943     -0.190323
      1.70353      3.19029      4.78557         0.198839      0.257943     -0.190323
      4.13993      3.77136      4.08153         0.198839     -0.257943      0.190323
      3.16927      0.86974      8.51508        -0.198839      0.257943      0.190323
      0.14082      2.42126      1.66879        -1.157723      0.326749      0.873752
      2.29558      2.21984      6.10234         1.157723     -0.326749      0.873752
      4.73198      0.10071      2.76476         1.157723      0.326749     -0.873752
      2.57722      4.54039      7.19831        -1.157723     -0.326749     -0.873752
      0.89513      3.16894      0.24385        -0.220046      0.990294     -0.533741
      1.54127      1.47216      4.67739         0.220046     -0.990294     -0.533741
      3.97767      0.84839      4.18970         0.220046      0.990294      0.533741
      3.33153      3.79271      8.62325        -0.220046     -0.990294      0.533741
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.06879455 eV

  energy  without entropy=     -122.06879455  energy(sigma->0) =     -122.06879455
 


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


    POTLOK:  cpu time    0.4009: real time    0.3993


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


 writing wavefunctions
     LOOP+:  cpu time   17.7443: real time   18.3187
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    65701. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      25798. kBytes
   fftplans  :       1669. kBytes
   grid      :       5619. kBytes
   one-center:        557. kBytes
   wavefun   :       2058. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       19.412
                            User time (sec):       18.199
                          System time (sec):        1.213
                         Elapsed time (sec):       20.152
  
                   Maximum memory used (kb):       72632.
                   Average memory used (kb):           0.
  
                          Minor page faults:        20548
                          Major page faults:            0
                 Voluntary context switches:         1609
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           20.156827                                1   1
    2      brgrid                                0.000921                              1   2
    3      fft3d_mpi                             0.091098                            159   2
    4        fftbas_plan_mpi                       0.081628                          159   3
    5          dfftw_execute                         0.038631                        477   4
    6          map_backward                          0.016400                        144   4
    7            map_gather                            0.004102                       72   5
    8            map_scatter                           0.004367                       72   5
    9          map_forward                           0.023149                        174   4
   10            map_gather                            0.005296                       99   5
   11            map_scatter                           0.005258                       99   5
   12      spher                                 0.020979                              1   2
   13      phase                                 0.016481                              5   2
   14      setdij_                               0.010978                             13   2
   15      proj                                  0.051310                              4   2
   16        proj1                                 0.051265                           12   3
   17      orthch                                0.011706                              1   2
   18        overl                                 0.000116                            4   3
   19        redis_proj                            0.001554                           12   3
   20        redis_pw                              0.006254                            8   3
   21        orth1                                 0.001572                            8   3
   22        lincom                                0.001407                            4   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.512132                             12   2
   25        set_rsgf_all                          0.000009                           12   3
   26      eddav                                10.417259                             15   2
   27        phase                                 0.229585                           60   3
   28        redis_proj                            0.102365                         2592   3
   29        redis_pw                              0.261911                         2064   3
   30        w1_copy                               0.054140                         2124   3
   31        fftwav_mpi                            0.716209                          708   3
   32          fftwav                                0.715542                        708   4
   33            fft3d                                 0.467080                      708   5
   34        eccp                                  0.042196                          180   3
   35        truncate_high_frequency_w1            0.000175                          888   3
   36        setup_precond                         0.022572                          180   3
   37        hamiltmu                              4.910275                          708   3
   38          vhamil                                0.416757                        708   4
   39          overl1                                0.045936                        708   4
   40          vnlac0                                3.774659                        708   4
   41            gemm                                  3.101696                    16992   5
   42            work_mul_crexp                        0.649731                    16992   5
   43          kinhamil                              0.610264                        708   4
   44            fftext_mpi                            0.585744                      708   5
   45              fft3d_mpi                             0.536744                    708   6
   46                fft3d                                 0.535913                  708   7
   47        overl                                 0.018219                         1236   3
   48        orth1                                 0.328471                         2124   3
   49        apply_precond                         0.010732                          528   3
   50        w1_projall                            2.639643                          528   3
   51          proj1                                 2.638508                        528   4
   52        pdssyex_zheevx                        0.094527                           60   3
   53        lincom                                0.029248                           60   3
   54      set_charge                            0.165340                             10   2
   55        soft_charge                           0.098508                           10   3
   56          fftwav_mpi                            0.068932                         80   4
   57            fftwav                                0.068883                       80   5
   58              fft3d                                 0.057384                     80   6
   59          pw_charge                             0.009865                         80   4
   60          fft3d_mpi                             0.007309                         10   4
   61            fftbas_plan_mpi                       0.004368                       10   5
   62              dfftw_execute                         0.001281                     30   6
   63              map_backward                          0.002837                     20   6
   64                map_gather                            0.001029                   20   7
   65                map_scatter                           0.000130                   20   7
   66        depsum                                0.003600                           10   3
   67        fft3d_mpi                             0.005672                           10   3
   68          fftbas_plan_mpi                       0.005414                         10   4
   69            dfftw_execute                         0.001808                       30   5
   70            map_backward                          0.003262                       20   5
   71              map_gather                            0.000900                     10   6
   72              map_scatter                           0.000630                     10   6
   73      brmix                                 0.010331                             10   2
   74        brpre                                 0.000211                           10   3
   75        setg0                                 0.003795                           11   3
   76        broyd                                 0.003986                           10   3
   77          brsav                                 0.000159                         96   4
   78          brget                                 0.000483                        309   4
   79      force_and_stress                      1.575939                              1   2
   80        set_charge                            0.016387                            1   3
   81          soft_charge                           0.009762                          1   4
   82            fftwav_mpi                            0.006840                        8   5
   83              fftwav                                0.006835                      8   6
   84                fft3d                                 0.005710                    8   7
   85            pw_charge                             0.000958                        8   5
   86            fft3d_mpi                             0.000741                        1   5
   87              fftbas_plan_mpi                       0.000470                      1   6
   88                dfftw_execute                         0.000128                    3   7
   89                map_backward                          0.000317                    2   7
   90                  map_gather                            0.000107                  2   8
   91                  map_scatter                           0.000015                  2   8
   92          depsum                                0.000342                          1   4
   93          fft3d_mpi                             0.000594                          1   4
   94            fftbas_plan_mpi                       0.000568                        1   5
   95              dfftw_execute                         0.000185                      3   6
   96              map_backward                          0.000346                      2   6
   97                map_gather                            0.000095                    1   7
   98                map_scatter                           0.000062                    1   7
   99        forloc                                0.004743                            1   3
  100        fornl                                 0.268137                            1   3
  101          phase                                 0.015193                          4   4
  102        fordep                                0.004008                            1   3
  103          setdij_                               0.003913                          6   4
  104        setdij_                               0.012800                           20   3
  105        set_dd_paw                            0.373989                            1   3
  106          set_rsgf_all                          0.000000                          1   4
  107        strkin                                0.000864                            1   3
  108        strelo                                0.002781                            1   3
  109        strenl                                0.858243                            1   3
  110          spher                                 0.285841                         19   4
  111          phase                                 0.138826                         36   4
  112          proj1                                 0.426608                        108   4
  113        fft3d_mpi                             0.005228                           11   3
  114          fftbas_plan_mpi                       0.004934                         11   4
  115            dfftw_execute                         0.002084                       33   5
  116            map_forward                           0.001263                       10   5
  117              map_gather                            0.000299                      5   6
  118              map_scatter                           0.000268                      5   6
  119            map_backward                          0.001347                       12   5
  120              map_gather                            0.000342                      6   6
  121              map_scatter                           0.000363                      6   6
  122        forhar                                0.007051                            2   3
  123        strehar                               0.002287                            1   3
  124        chggra                                0.002538                            1   3
  125          fft3d_mpi                             0.001288                          3   4
  126            fftbas_plan_mpi                       0.001209                        3   5
  127              dfftw_execute                         0.000544                      9   6
  128              map_forward                           0.000401                      4   6
  129                map_gather                            0.000127                    2   7
  130                map_scatter                           0.000106                    2   7
  131              map_backward                          0.000187                      2   6
  132                map_gather                            0.000049                    1   7
  133                map_scatter                           0.000062                    1   7
  134        brmix                                 0.001457                            1   3
  135          brpre                                 0.000021                          1   4
  136          setg0                                 0.000374                          1   4
  137          broyd                                 0.000849                          1   4
  138            brsav                                 0.000027                       16   5
  139            brget                                 0.000086                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.886112          13
 total_time                              3.272353           1
 proj1                                   3.116381         648
 gemm                                    3.101696       16992
 fft3d                                   1.066087        1504
 eddav                                   0.956991          15
 work_mul_crexp                          0.649731       16992
 vhamil                                  0.416757         708
 phase                                   0.400085         105
 orth1                                   0.330043        2132
 spher                                   0.306819          20
 redis_pw                                0.268165        2072
 fftwav                                  0.261086         796
 fornl                                   0.252944           1
 redis_proj                              0.103919        2604
 pdssyex_zheevx                          0.094527          60
 set_charge                              0.063249          11
 hamiltmu                                0.062660         708
 w1_copy                                 0.054140        2124
 fftext_mpi                              0.049000         708
 overl1                                  0.045936         708
 dfftw_execute                           0.044662         585
 eccp                                    0.042196         180
 lincom                                  0.030655          64
 setdij_                                 0.027692          39
 kinhamil                                0.024520         708
 vnlac0                                  0.023232         708
 setup_precond                           0.022572         180
 overl                                   0.018335        1240
 force_and_stress                        0.015426           1
 fft3d_mpi                               0.014170         903
 soft_charge                             0.013625          11
 map_forward                             0.013458         188
 map_backward                            0.012443         202
 map_gather                              0.012347         218
 map_scatter                             0.011261         218
 pw_charge                               0.010823          88
 apply_precond                           0.010732         528
 forhar                                  0.007051           2
 strenl                                  0.006968           1
 forloc                                  0.004743           1
 fftbas_plan_mpi                         0.004419         195
 setg0                                   0.004169          12
 broyd                                   0.004080          11
 depsum                                  0.003942          11
 strelo                                  0.002781           1
 brmix                                   0.002552          11
 strehar                                 0.002287           1
 chggra                                  0.001250           1
 w1_projall                              0.001134         528
 brgrid                                  0.000921           1
 strkin                                  0.000864           1
 orthch                                  0.000803           1
 fftwav_mpi                              0.000721         796
 brget                                   0.000569         368
 brpre                                   0.000232          11
 brsav                                   0.000186         112
 truncate_high_frequency_w1              0.000175         888
 fordep                                  0.000095           1
 proj                                    0.000045           4
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    20.1568269729614     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             20.156827           1
 eddav                                  10.417259          15
 hamiltmu                                4.910275         708
 set_dd_paw                              4.886121          13
 vnlac0                                  3.774659         708
 proj1                                   3.116381         648
 gemm                                    3.101696       16992
 w1_projall                              2.639643         528
 force_and_stress                        1.575939           1
 fft3d                                   1.066087        1504
 strenl                                  0.858243           1
 fftwav_mpi                              0.791981         796
 fftwav                                  0.791260         796
 work_mul_crexp                          0.649731       16992
 fft3d_mpi                               0.648674         903
 kinhamil                                0.610264         708
 fftext_mpi                              0.585744         708
 vhamil                                  0.416757         708
 phase                                   0.400085         105
 orth1                                   0.330043        2132
 spher                                   0.306819          20
 redis_pw                                0.268165        2072
 fornl                                   0.268137           1
 set_charge                              0.181727          11
 soft_charge                             0.108270          11
 redis_proj                              0.103919        2604
 fftbas_plan_mpi                         0.098590         195
 pdssyex_zheevx                          0.094527          60
 w1_copy                                 0.054140        2124
 proj                                    0.051310           4
 overl1                                  0.045936         708
 dfftw_execute                           0.044662         585
 eccp                                    0.042196         180
 lincom                                  0.030655          64
 setdij_                                 0.027692          39
 map_forward                             0.024813         188
 map_backward                            0.024697         202
 setup_precond                           0.022572         180
 overl                                   0.018335        1240
 map_gather                              0.012347         218
 brmix                                   0.011788          11
 orthch                                  0.011706           1
 map_scatter                             0.011261         218
 pw_charge                               0.010823          88
 apply_precond                           0.010732         528
 forhar                                  0.007051           2
 broyd                                   0.004835          11
 forloc                                  0.004743           1
 setg0                                   0.004169          12
 fordep                                  0.004008           1
 depsum                                  0.003942          11
 strelo                                  0.002781           1
 chggra                                  0.002538           1
 strehar                                 0.002287           1
 brgrid                                  0.000921           1
 strkin                                  0.000864           1
 brget                                   0.000569         368
 brpre                                   0.000232          11
 brsav                                   0.000186         112
 truncate_high_frequency_w1              0.000175         888
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.014530  0.010082  0.003892  0.003848 seconds
Profiling took   0.013617 seconds
