 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:34:10
 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=    0.0905 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.6532 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0162 (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 =  45360
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   1561
   dimension x,y,z NGX =    30 NGY =   28 NGZ =   54
   dimension x,y,z NGXF=    60 NGYF=   56 NGZF=  108
   support grid    NGXF=    60 NGYF=   56 NGZF=  108
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  10.24, 10.03, 10.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.47, 20.06, 20.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   28 NGZ =   53
 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  =  600.0 eV  44.10 Ry    6.64 a.u.   9.73  9.27 17.71*2*pi/ulx,y,z
   ENINI  =  600.0     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  :      600.00
  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:    6715
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:    6696
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:    6682
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:    6720

 maximum and minimum number of plane-waves per node :      6720     6682

 maximum number of plane-waves:      6720
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   17
   IXMIN=  -10   IYMIN=   -9   IZMIN=  -17

 WARNING: aliasing errors must be expected set NGX to  40 to avoid them
 WARNING: aliasing errors must be expected set NGY to  38 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  70 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    53086. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16773. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   wavefun   :       1363. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 35
  (NGX  = 60   NGY  = 56   NGZ  =108)
  gives a total of  12635 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          142 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0017


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


    POTLOK:  cpu time    0.0160: real time    0.0223
    SETDIJ:  cpu time    0.3749: real time    0.3759
     EDDAV:  cpu time    0.3140: real time    0.3143
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7049: real time    0.7129

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3420437E+03  (-0.2814834E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00012563
  eigenvalues    EBANDS =      -180.30490403
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       342.04374682 eV

  energy without entropy =      342.04387244  energy(sigma->0) =      342.04380963


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




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


     EDDAV:  cpu time    0.4589: real time    0.4618
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4589: real time    0.4619

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4156802E+03  (-0.3915106E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -595.98519827
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.63642180 eV

  energy without entropy =      -73.63642180  energy(sigma->0) =      -73.63642180


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




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


     EDDAV:  cpu time    0.3949: real time    0.4076
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3949: real time    0.4077

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.5501589E+02  (-0.5440926E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -651.00109013
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -128.65231365 eV

  energy without entropy =     -128.65231365  energy(sigma->0) =     -128.65231365


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




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


     EDDAV:  cpu time    0.4699: real time    0.4776
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4699: real time    0.4777

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2118612E+01  (-0.2116281E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.11970174
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.77092526 eV

  energy without entropy =     -130.77092526  energy(sigma->0) =     -130.77092526


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




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


     EDDAV:  cpu time    0.4089: real time    0.4118
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0120: real time    0.0121
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4229: real time    0.4247

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1317530E-01  (-0.1317110E-01)
 number of electron      56.0000041 magnetization 
 augmentation part        0.5305490 magnetization 

 Broyden mixing:
  rms(total) = 0.19462E+01    rms(broyden)= 0.19423E+01
  rms(prec ) = 0.26520E+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  =       172.74907315
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -653.13287704
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.78410056 eV

  energy without entropy =     -130.78410056  energy(sigma->0) =     -130.78410056


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




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


    POTLOK:  cpu time    0.0140: real time    0.0161
    SETDIJ:  cpu time    0.3769: real time    0.3776
     EDDAV:  cpu time    0.4039: real time    0.4036
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0102
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.8059: real time    0.8083

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.9219118E+01  (-0.1395313E+01)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4182269 magnetization 

 Broyden mixing:
  rms(total) = 0.90757E+00    rms(broyden)= 0.90730E+00
  rms(prec ) = 0.11648E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4176
  1.4176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1161.54326230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.27840181
  PAW double counting   =      2195.73517129    -2179.45563539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -551.99696632
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.56498289 eV

  energy without entropy =     -121.56498289  energy(sigma->0) =     -121.56498289


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




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


    POTLOK:  cpu time    0.0130: real time    0.0154
    SETDIJ:  cpu time    0.3649: real time    0.3773
     EDDAV:  cpu time    0.4249: real time    0.4236
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.8139: real time    0.8271

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.1328004E+01  (-0.2392504E+00)
 number of electron      56.0000028 magnetization 
 augmentation part        0.4027673 magnetization 

 Broyden mixing:
  rms(total) = 0.40236E+00    rms(broyden)= 0.40220E+00
  rms(prec ) = 0.49142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7692
  1.2695  2.2690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1204.80660553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.91588583
  PAW double counting   =      2330.62555243    -2314.27027668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.11884258
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.23697851 eV

  energy without entropy =     -120.23697851  energy(sigma->0) =     -120.23697851


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




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


    POTLOK:  cpu time    0.0130: real time    0.0164
    SETDIJ:  cpu time    0.3769: real time    0.3772
     EDDAV:  cpu time    0.4109: real time    0.4110
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0101
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.8119: real time    0.8156

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.1457833E+00  (-0.4424570E-01)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4161218 magnetization 

 Broyden mixing:
  rms(total) = 0.63530E-01    rms(broyden)= 0.63478E-01
  rms(prec ) = 0.86240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6231
  2.2926  1.2883  1.2883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1218.37290508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.69503680
  PAW double counting   =      2358.24019769    -2341.64143155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.42940105
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09119516 eV

  energy without entropy =     -120.09119516  energy(sigma->0) =     -120.09119516


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




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


    POTLOK:  cpu time    0.0140: real time    0.0254
    SETDIJ:  cpu time    0.3769: real time    0.3774
     EDDAV:  cpu time    0.4039: real time    0.4144
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.8059: real time    0.8281

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3970226E-02  (-0.4097606E-02)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4141288 magnetization 

 Broyden mixing:
  rms(total) = 0.26428E-01    rms(broyden)= 0.26411E-01
  rms(prec ) = 0.32644E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6884
  2.5155  1.1947  1.1947  1.8486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.62762134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.01370775
  PAW double counting   =      2371.98574941    -2355.39854313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.48576610
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09516539 eV

  energy without entropy =     -120.09516539  energy(sigma->0) =     -120.09516539


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




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


    POTLOK:  cpu time    0.0140: real time    2.1067
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    0.3919: real time    0.3919
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0101
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.7929: real time    2.8869

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4100801E-02  (-0.8969467E-03)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4142081 magnetization 

 Broyden mixing:
  rms(total) = 0.12742E-01    rms(broyden)= 0.12731E-01
  rms(prec ) = 0.16407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6171
  2.5312  1.7697  1.4544  1.4544  0.8759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.40692102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11177465
  PAW double counting   =      2376.22649152    -2359.63094830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.81697104
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09926619 eV

  energy without entropy =     -120.09926619  energy(sigma->0) =     -120.09926619


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




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


    POTLOK:  cpu time    0.0150: real time    0.0153
    SETDIJ:  cpu time    0.3769: real time    0.3771
     EDDAV:  cpu time    0.4429: real time    0.4437
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0218
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.8459: real time    0.8588

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2715684E-03  (-0.1580519E-03)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4155890 magnetization 

 Broyden mixing:
  rms(total) = 0.71634E-02    rms(broyden)= 0.71545E-02
  rms(prec ) = 0.94484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5731
  2.6679  2.3160  1.4069  1.0748  1.0748  0.8983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.09372457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.09579029
  PAW double counting   =      2377.15575830    -2360.55771120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.11695860
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09953776 eV

  energy without entropy =     -120.09953776  energy(sigma->0) =     -120.09953776


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




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


    POTLOK:  cpu time    0.0140: real time    0.0148
    SETDIJ:  cpu time    0.3769: real time    0.3769
     EDDAV:  cpu time    0.3819: real time    0.3811
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0101
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7839: real time    0.7840

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2633159E-04  (-0.6376591E-04)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4149730 magnetization 

 Broyden mixing:
  rms(total) = 0.15435E-02    rms(broyden)= 0.15385E-02
  rms(prec ) = 0.20823E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5522
  2.7593  2.4024  1.3372  1.3372  0.9325  1.0483  1.0483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.48996358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11368723
  PAW double counting   =      2379.39928268    -2362.80767548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.73220296
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09956409 eV

  energy without entropy =     -120.09956409  energy(sigma->0) =     -120.09956409


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




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


    POTLOK:  cpu time    0.0130: real time    0.0152
    SETDIJ:  cpu time    0.3779: real time    0.3772
     EDDAV:  cpu time    0.4109: real time    0.4118
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.8139: real time    0.8158

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1999229E-04  (-0.9746156E-05)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4148151 magnetization 

 Broyden mixing:
  rms(total) = 0.71271E-03    rms(broyden)= 0.70845E-03
  rms(prec ) = 0.89727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5596
  2.8172  2.3244  1.7389  1.5321  1.1895  0.9803  0.9470  0.9470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.47174217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11297277
  PAW double counting   =      2379.52993774    -2362.93843340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.74962704
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09958408 eV

  energy without entropy =     -120.09958408  energy(sigma->0) =     -120.09958408


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




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


    POTLOK:  cpu time    0.0140: real time    0.0156
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    0.4019: real time    0.4138
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0100: real time    0.0100
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.8039: real time    0.8178

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3091443E-05  (-0.6458210E-06)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4148361 magnetization 

 Broyden mixing:
  rms(total) = 0.50505E-03    rms(broyden)= 0.50469E-03
  rms(prec ) = 0.64854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5826
  2.9151  2.5163  2.0037  1.3423  1.3423  0.9332  1.0808  1.0548  1.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.48303458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11453656
  PAW double counting   =      2379.62711597    -2363.03547138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.74004175
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09958717 eV

  energy without entropy =     -120.09958717  energy(sigma->0) =     -120.09958717


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




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


    POTLOK:  cpu time    0.0150: real time    0.0151
    SETDIJ:  cpu time    0.3769: real time    0.3768
     EDDAV:  cpu time    0.3559: real time    0.3556
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7489: real time    0.7476

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1690319E-06  (-0.1515607E-06)
 number of electron      56.0000030 magnetization 
 augmentation part        0.4148361 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1223.47938803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11397969
  PAW double counting   =      2379.68750980    -2363.09595599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.74304082
  atomic energy  EATOM  =      2514.71996896
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -120.09958734 eV

  energy without entropy =     -120.09958734  energy(sigma->0) =     -120.09958734


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




 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)
       1-109.8471       2-109.8471       3-109.8471       4-109.8471       5-108.8986
       6-108.8986       7-108.8986       8-108.8986       9 -38.2427      10 -38.2427
      11 -38.2427      12 -38.2427      13 -36.5769      14 -36.5769      15 -36.5769
      16 -36.5769      17 -36.9508      18 -36.9508      19 -36.9508      20 -36.9508
      21 -36.8095      22 -36.8095      23 -36.8095      24 -36.8095
 
 
 
 E-fermi :  -1.9084     XC(G=0):  -7.5801     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7909      2.00000
      2     -21.7457      2.00000
      3     -21.1792      2.00000
      4     -21.1443      2.00000
      5     -12.9229      2.00000
      6     -12.7779      2.00000
      7     -12.6322      2.00000
      8     -12.4094      2.00000
      9      -8.8898      2.00000
     10      -8.6897      2.00000
     11      -8.3215      2.00000
     12      -8.2729      2.00000
     13      -6.9888      2.00000
     14      -6.9865      2.00000
     15      -6.6144      2.00000
     16      -6.5965      2.00000
     17      -6.5053      2.00000
     18      -6.4898      2.00000
     19      -6.0164      2.00000
     20      -5.8437      2.00000
     21      -4.3886      2.00000
     22      -4.3647      2.00000
     23      -3.3474      2.00000
     24      -2.9824      2.00000
     25      -2.9519      2.00000
     26      -2.3529      2.00000
     27      -2.1590      2.00000
     28      -2.1160      2.00000
     29       3.7848      0.00000
     30       3.9865      0.00000
     31       5.1452      0.00000
     32       5.2384      0.00000
     33       6.1740      0.00000
     34       7.3540      0.00000
     35       7.6579      0.00000
     36       7.7432      0.00000
     37       7.7563      0.00000
     38       7.9400      0.00000
     39       8.1854      0.00000
     40       8.7550      0.00000
     41       8.9108      0.00000
     42       9.0633      0.00000
     43       9.2914      0.00000
     44       9.3116      0.00000
     45       9.5474      0.00000
     46      10.2764      0.00000
     47      10.5138      0.00000
     48      10.7545      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7513      2.00000
      2     -21.7513      2.00000
      3     -21.1610      2.00000
      4     -21.1610      2.00000
      5     -12.8343      2.00000
      6     -12.8343      2.00000
      7     -12.7747      2.00000
      8     -12.7747      2.00000
      9      -8.7495      2.00000
     10      -8.7495      2.00000
     11      -7.9723      2.00000
     12      -7.9723      2.00000
     13      -7.1015      2.00000
     14      -7.1015      2.00000
     15      -6.6444      2.00000
     16      -6.6444      2.00000
     17      -6.2637      2.00000
     18      -6.2637      2.00000
     19      -6.1562      2.00000
     20      -6.1562      2.00000
     21      -4.3773      2.00000
     22      -4.3773      2.00000
     23      -3.0035      2.00000
     24      -3.0035      2.00000
     25      -2.4006      2.00000
     26      -2.4006      2.00000
     27      -2.0822      2.00000
     28      -2.0822      2.00000
     29       3.6254      0.00000
     30       3.6254      0.00000
     31       5.0988      0.00000
     32       5.0988      0.00000
     33       5.8467      0.00000
     34       5.8467      0.00000
     35       7.1635      0.00000
     36       7.1635      0.00000
     37       7.6854      0.00000
     38       7.6854      0.00000
     39       8.4713      0.00000
     40       8.4713      0.00000
     41       9.2225      0.00000
     42       9.2225      0.00000
     43       9.4368      0.00000
     44       9.4368      0.00000
     45       9.6749      0.00000
     46       9.6749      0.00000
     47      10.7296      0.00000
     48      10.7399      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.4753      2.00000
      2     -21.4753      2.00000
      3     -21.4648      2.00000
      4     -21.4648      2.00000
      5     -12.7197      2.00000
      6     -12.7197      2.00000
      7     -12.6428      2.00000
      8     -12.6428      2.00000
      9      -8.7149      2.00000
     10      -8.7149      2.00000
     11      -8.4603      2.00000
     12      -8.4603      2.00000
     13      -6.9619      2.00000
     14      -6.9619      2.00000
     15      -6.6072      2.00000
     16      -6.6072      2.00000
     17      -6.4853      2.00000
     18      -6.4853      2.00000
     19      -5.8899      2.00000
     20      -5.8899      2.00000
     21      -4.2513      2.00000
     22      -4.2513      2.00000
     23      -3.7591      2.00000
     24      -3.7591      2.00000
     25      -2.5241      2.00000
     26      -2.5241      2.00000
     27      -2.1147      2.00000
     28      -2.1147      2.00000
     29       5.1301      0.00000
     30       5.1301      0.00000
     31       5.9556      0.00000
     32       5.9556      0.00000
     33       6.6115      0.00000
     34       6.6115      0.00000
     35       7.1064      0.00000
     36       7.1064      0.00000
     37       8.0160      0.00000
     38       8.0160      0.00000
     39       8.4545      0.00000
     40       8.4545      0.00000
     41       8.9485      0.00000
     42       8.9485      0.00000
     43       9.4600      0.00000
     44       9.4600      0.00000
     45      10.1400      0.00000
     46      10.1400      0.00000
     47      10.5780      0.00000
     48      10.5821      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.4645      2.00000
      2     -21.4645      2.00000
      3     -21.4557      2.00000
      4     -21.4557      2.00000
      5     -12.8382      2.00000
      6     -12.8382      2.00000
      7     -12.7645      2.00000
      8     -12.7645      2.00000
      9      -8.5083      2.00000
     10      -8.5083      2.00000
     11      -8.2839      2.00000
     12      -8.2839      2.00000
     13      -7.1017      2.00000
     14      -7.1017      2.00000
     15      -6.7493      2.00000
     16      -6.7493      2.00000
     17      -6.2220      2.00000
     18      -6.2220      2.00000
     19      -6.2184      2.00000
     20      -6.2184      2.00000
     21      -3.8994      2.00000
     22      -3.8994      2.00000
     23      -3.8396      2.00000
     24      -3.8396      2.00000
     25      -2.2797      2.00000
     26      -2.2797      2.00000
     27      -2.0337      2.00000
     28      -2.0337      2.00000
     29       5.1326      0.00000
     30       5.1326      0.00000
     31       5.3486      0.00000
     32       5.3486      0.00000
     33       5.8081      0.00000
     34       5.8081      0.00000
     35       7.0193      0.00000
     36       7.0193      0.00000
     37       7.9117      0.00000
     38       7.9117      0.00000
     39       8.2051      0.00000
     40       8.2051      0.00000
     41       9.3087      0.00000
     42       9.3087      0.00000
     43       9.4530      0.00000
     44       9.4530      0.00000
     45       9.9757      0.00000
     46       9.9757      0.00000
     47      10.7351      0.00000
     48      10.7407      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
 10.540  -0.032   0.042  -0.001   0.005   0.011  -0.000   0.001
 -0.032  -0.071   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.042   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.616   0.000   0.001  -0.106  -0.001
  0.005   0.001   0.001   0.000  -3.618  -0.003  -0.001  -0.104
  0.011   0.001   0.001   0.001  -0.003  -3.623  -0.000   0.001
 -0.000   0.000   0.000  -0.106  -0.001  -0.000  26.583   0.000
  0.001  -0.001  -0.000  -0.001  -0.104   0.001   0.000  26.581
  0.001  -0.003  -0.001  -0.000   0.001  -0.102   0.001  -0.004
 -0.000  -0.000  -0.000   0.105   0.000   0.000 -17.921  -0.000
  0.000   0.001   0.000   0.000   0.104  -0.001  -0.000 -17.919
  0.000   0.002   0.000   0.000  -0.001   0.102  -0.001   0.003
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.012  -0.002
 -0.000  -0.000  -0.000  -0.002   0.000  -0.000  -0.003   0.001
  0.001  -0.000   0.000   0.000  -0.001   0.000   0.002   0.008
 -0.003   0.000   0.000  -0.000  -0.001   0.002  -0.002   0.010
 -0.003   0.000   0.000   0.000   0.002  -0.000   0.002   0.009
 -0.000   0.000  -0.000  -0.001   0.001   0.000   0.000   0.001
  0.000   0.000  -0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.001  -0.004   0.001   0.001
  0.001  -0.000   0.000  -0.000  -0.003  -0.003  -0.000  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.440   0.008   0.310   0.020  -0.050  -0.120   0.000  -0.001  -0.003  -0.000   0.001   0.001   0.001  -0.002   0.003  -0.006
  0.008   0.002   0.002  -0.004   0.009   0.022  -0.000   0.001   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001
  0.310   0.002   0.068   0.009  -0.013  -0.041   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.002
  0.020  -0.004   0.009   1.216   0.008   0.021   0.047  -0.001   0.000  -0.000  -0.001  -0.001  -0.005  -0.038   0.006  -0.007
 -0.050   0.009  -0.013   0.008   1.155  -0.137  -0.001   0.048  -0.002  -0.001   0.002   0.003  -0.006   0.005   0.001  -0.013
 -0.120   0.022  -0.041   0.021  -0.137   0.949   0.000  -0.002   0.046  -0.001   0.003   0.006  -0.002  -0.006  -0.010   0.034
  0.000  -0.000   0.000   0.047  -0.001   0.000   0.002  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000
 -0.001   0.001  -0.000  -0.001   0.048  -0.002  -0.000   0.002   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.003   0.002  -0.001   0.000  -0.002   0.046  -0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.002
 -0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001   0.002   0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.000   0.000  -0.001   0.003   0.006  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.005  -0.006  -0.002  -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  -0.006  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.003  -0.000   0.001   0.006   0.001  -0.010   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.006   0.001  -0.002  -0.007  -0.013   0.034  -0.000  -0.000   0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.002
 -0.003   0.001  -0.001   0.002   0.036   0.009   0.000   0.001   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.005   0.006   0.004   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.032  -0.004   0.006   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.005   0.001   0.010  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.001  -0.001   0.000   0.006   0.008  -0.036   0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002
 -0.003  -0.001  -0.000  -0.001  -0.034  -0.016   0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    CHARGE:  cpu time    0.0110: real time    0.0104
    FORLOC:  cpu time    0.0030: real time    0.0030
    FORNL :  cpu time    0.1660: real time    0.1660
    STRESS:  cpu time    0.5179: real time    0.5311
    FORCOR:  cpu time    0.0140: real time    0.0142
    FORHAR:  cpu time    0.0050: real time    0.0048
    MIXING:  cpu time    0.0010: real time    0.0010
    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   463.96102   426.63369   332.87029     0.00000    -0.00000    -0.00000
  E(xc)    -238.93362  -239.04595  -239.75371    -0.00000     0.00000    -0.00000
  Local   -1000.52962  -820.02758  -587.68124    -0.00001     0.00003     0.00002
  n-local  -233.36598  -247.85958  -250.38771    -0.00000     0.00000    -0.00000
  augment     5.71032     6.40986     6.92442    -0.00000     0.00000     0.00000
  Kinetic  1167.63965  1188.89784  1216.28630    -0.00000     0.00000     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.44941   -22.93923   -21.09018     0.00000     0.00000     0.00000
  in kB    -123.43584  -183.27714  -168.50382     0.00000     0.00000     0.00000
  external pressure =     -158.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.932E+02 -.111E+02 0.422E+02   -.103E+03 0.121E+02 -.470E+02   0.967E+01 -.183E+01 0.397E+01   0.537E-03 -.117E-03 0.188E-03
   -.932E+02 0.111E+02 0.422E+02   0.103E+03 -.121E+02 -.470E+02   -.967E+01 0.183E+01 0.397E+01   -.537E-03 0.117E-03 0.188E-03
   -.932E+02 -.111E+02 -.422E+02   0.103E+03 0.121E+02 0.470E+02   -.967E+01 -.183E+01 -.397E+01   -.537E-03 -.117E-03 -.188E-03
   0.932E+02 0.111E+02 -.422E+02   -.103E+03 -.121E+02 0.470E+02   0.967E+01 0.183E+01 -.397E+01   0.537E-03 0.117E-03 -.188E-03
   -.842E+02 0.315E+02 -.294E+01   0.115E+03 -.638E+02 -.186E+01   -.287E+02 0.325E+02 0.583E+01   0.354E-04 -.300E-03 -.329E-03
   0.842E+02 -.315E+02 -.294E+01   -.115E+03 0.638E+02 -.186E+01   0.287E+02 -.325E+02 0.583E+01   -.353E-04 0.300E-03 -.328E-03
   0.842E+02 0.315E+02 0.294E+01   -.115E+03 -.638E+02 0.186E+01   0.287E+02 0.325E+02 -.583E+01   -.353E-04 -.300E-03 0.328E-03
   -.842E+02 -.315E+02 0.294E+01   0.115E+03 0.638E+02 0.186E+01   -.287E+02 -.325E+02 -.583E+01   0.353E-04 0.300E-03 0.329E-03
   -.192E+02 -.442E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.191E+01 -.588E+01 -.383E+01   -.382E-04 -.158E-03 -.104E-03
   0.192E+02 0.442E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.191E+01 0.588E+01 -.383E+01   0.382E-04 0.158E-03 -.104E-03
   0.192E+02 -.442E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.191E+01 -.588E+01 0.383E+01   0.382E-04 -.158E-03 0.104E-03
   -.192E+02 0.442E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.191E+01 0.588E+01 0.383E+01   -.382E-04 0.158E-03 0.104E-03
   0.124E+02 0.374E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.927E+00 0.483E+01 0.320E+01   0.302E-04 0.104E-03 0.759E-04
   -.124E+02 -.374E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.927E+00 -.483E+01 0.320E+01   -.302E-04 -.104E-03 0.759E-04
   -.124E+02 0.374E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.927E+00 0.483E+01 -.320E+01   -.302E-04 0.104E-03 -.759E-04
   0.124E+02 -.374E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.927E+00 -.483E+01 -.320E+01   0.302E-04 -.104E-03 -.758E-04
   0.398E+02 -.351E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.455E+01 -.320E+00 -.435E+01   0.855E-04 -.125E-04 -.875E-04
   -.398E+02 0.351E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.455E+01 0.320E+00 -.435E+01   -.855E-04 0.125E-04 -.875E-04
   -.398E+02 -.351E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.455E+01 -.320E+00 0.435E+01   -.855E-04 -.125E-04 0.875E-04
   0.398E+02 0.351E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.455E+01 0.320E+00 0.435E+01   0.855E-04 0.125E-04 0.875E-04
   0.506E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.286E-01 -.463E+01 0.406E+01   0.291E-05 -.939E-04 0.767E-04
   -.506E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.286E-01 0.463E+01 0.406E+01   -.291E-05 0.939E-04 0.767E-04
   -.506E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.286E-01 -.463E+01 -.406E+01   -.290E-05 -.939E-04 -.767E-04
   0.506E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.286E-01 0.463E+01 -.406E+01   0.291E-05 0.939E-04 -.767E-04
 -----------------------------------------------------------------------------------------------
   -.486E-03 -.422E-03 0.599E-03   0.284E-13 -.284E-13 0.355E-13   0.710E-14 0.533E-14 0.266E-14   0.842E-07 0.136E-07 -.811E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.163679     -0.913576     -0.762607
      1.53639      2.28621      5.36903        -0.163679      0.913576     -0.762607
      3.97279      0.03434      3.49807        -0.163679     -0.913576      0.762607
      3.33641      4.60676      7.93162         0.163679      0.913576      0.762607
      2.16840      2.20452      1.52603         1.718468      0.133734      1.029982
      0.26800      2.43658      5.95958        -1.718468     -0.133734      1.029982
      2.70440      4.52507      2.90752        -1.718468      0.133734     -1.029982
      4.60480      0.11603      7.34107         1.718468     -0.133734     -1.029982
      2.40716      3.03203      2.05362        -0.281590     -0.307654     -0.310010
      0.02924      1.60907      6.48717         0.281590      0.307654     -0.310010
      2.46564      0.71148      2.37993         0.281590     -0.307654      0.310010
      4.84356      3.92962      6.81348        -0.281590      0.307654      0.310010
      0.73287      1.45081      0.35202        -0.198438     -0.247536     -0.182671
      1.70353      3.19029      4.78557         0.198438      0.247536     -0.182671
      4.13993      3.77136      4.08153         0.198438     -0.247536      0.182671
      3.16927      0.86974      8.51508        -0.198438      0.247536      0.182671
      0.14082      2.42126      1.66879        -1.156314      0.327242      0.856406
      2.29558      2.21984      6.10234         1.156314     -0.327242      0.856406
      4.73198      0.10071      2.76476         1.156314      0.327242     -0.856406
      2.57722      4.54039      7.19831        -1.156314     -0.327242     -0.856406
      0.89513      3.16894      0.24385        -0.230293      0.977212     -0.527835
      1.54127      1.47216      4.67739         0.230293     -0.977212     -0.527835
      3.97767      0.84839      4.18970         0.230293      0.977212      0.527835
      3.33153      3.79271      8.62325        -0.230293     -0.977212      0.527835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000486     -0.000422      0.000599


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -120.09958734 eV

  energy  without entropy=     -120.09958734  energy(sigma->0) =     -120.09958734
 


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


    POTLOK:  cpu time    0.3909: real time    0.3904


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


 writing wavefunctions
     LOOP+:  cpu time   12.5191: real time   14.7333
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    53086. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16773. kBytes
   fftplans  :        996. kBytes
   grid      :       3397. kBytes
   one-center:        557. kBytes
   wavefun   :       1363. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.660
                            User time (sec):       12.854
                          System time (sec):        0.806
                         Elapsed time (sec):       16.017
  
                   Maximum memory used (kb):       59544.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16419
                          Major page faults:            0
                 Voluntary context switches:         1256
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           16.022700                                1   1
    2      brgrid                                0.000994                              1   2
    3      fft3d_mpi                             0.054379                            159   2
    4        fftbas_plan_mpi                       0.049375                          159   3
    5          dfftw_execute                         0.020990                        477   4
    6          map_backward                          0.010572                        144   4
    7            map_gather                            0.002642                       72   5
    8            map_scatter                           0.002387                       72   5
    9          map_forward                           0.014355                        174   4
   10            map_gather                            0.002799                       99   5
   11            map_scatter                           0.003722                       99   5
   12      spher                                 0.013485                              1   2
   13      phase                                 0.010810                              5   2
   14      setdij_                               0.009112                             13   2
   15      proj                                  0.028600                              4   2
   16        proj1                                 0.028568                           12   3
   17      orthch                                0.009215                              1   2
   18        overl                                 0.000105                            4   3
   19        redis_proj                            0.001707                           12   3
   20        redis_pw                              0.004424                            8   3
   21        orth1                                 0.001121                            8   3
   22        lincom                                0.000990                            4   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.514600                             12   2
   25        set_rsgf_all                          0.000008                           12   3
   26      eddav                                 6.105005                             15   2
   27        phase                                 0.151022                           60   3
   28        redis_proj                            0.068613                         2460   3
   29        redis_pw                              0.187733                         1965   3
   30        w1_copy                               0.028295                         2025   3
   31        fftwav_mpi                            0.442478                          675   3
   32          fftwav                                0.441928                        675   4
   33            fft3d                                 0.308169                      675   5
   34        eccp                                  0.033462                          180   3
   35        truncate_high_frequency_w1            0.000180                          855   3
   36        setup_precond                         0.014649                          180   3
   37        hamiltmu                              2.697599                          675   3
   38          vhamil                                0.176911                        675   4
   39          overl1                                0.030245                        675   4
   40          vnlac0                                2.088478                        675   4
   41            gemm                                  1.710534                    16200   5
   42            work_mul_crexp                        0.360013                    16200   5
   43          kinhamil                              0.374854                        675   4
   44            fftext_mpi                            0.359709                      675   5
   45              fft3d_mpi                             0.333652                    675   6
   46                fft3d                                 0.332979                  675   7
   47        overl                                 0.015994                         1170   3
   48        orth1                                 0.200896                         2025   3
   49        apply_precond                         0.006566                          495   3
   50        w1_projall                            1.385840                          495   3
   51          proj1                                 1.384863                        495   4
   52        pdssyex_zheevx                        0.094760                           60   3
   53        lincom                                0.019633                           60   3
   54      set_charge                            0.113408                             10   2
   55        soft_charge                           0.070711                           10   3
   56          fftwav_mpi                            0.040701                         80   4
   57            fftwav                                0.040656                       80   5
   58              fft3d                                 0.034460                     80   6
   59          pw_charge                             0.005609                         80   4
   60          fft3d_mpi                             0.005271                         10   4
   61            fftbas_plan_mpi                       0.003548                       10   5
   62              dfftw_execute                         0.001111                     30   6
   63              map_backward                          0.002184                     20   6
   64                map_gather                            0.000638                   20   7
   65                map_scatter                           0.000082                   20   7
   66        depsum                                0.003110                           10   3
   67        fft3d_mpi                             0.003724                           10   3
   68          fftbas_plan_mpi                       0.003568                         10   4
   69            dfftw_execute                         0.001309                       30   5
   70            map_backward                          0.001992                       20   5
   71              map_gather                            0.000425                     10   6
   72              map_scatter                           0.000342                     10   6
   73      brmix                                 0.006913                             10   2
   74        brpre                                 0.000174                           10   3
   75        setg0                                 0.002292                           11   3
   76        broyd                                 0.002955                           10   3
   77          brsav                                 0.000153                         96   4
   78          brget                                 0.000469                        309   4
   79      force_and_stress                      1.106834                              1   2
   80        set_charge                            0.010301                            1   3
   81          soft_charge                           0.006072                          1   4
   82            fftwav_mpi                            0.004061                        8   5
   83              fftwav                                0.004054                      8   6
   84                fft3d                                 0.003482                    8   7
   85            pw_charge                             0.000565                        8   5
   86            fft3d_mpi                             0.000533                        1   5
   87              fftbas_plan_mpi                       0.000360                      1   6
   88                dfftw_execute                         0.000112                    3   7
   89                map_backward                          0.000219                    2   7
   90                  map_gather                            0.000068                  2   8
   91                  map_scatter                           0.000009                  2   8
   92          depsum                                0.000294                          1   4
   93          fft3d_mpi                             0.000385                          1   4
   94            fftbas_plan_mpi                       0.000370                        1   5
   95              dfftw_execute                         0.000132                      3   6
   96              map_backward                          0.000209                      2   6
   97                map_gather                            0.000045                    1   7
   98                map_scatter                           0.000035                    1   7
   99        forloc                                0.003004                            1   3
  100        fornl                                 0.162885                            1   3
  101          phase                                 0.009578                          4   4
  102        fordep                                0.003103                            1   3
  103          setdij_                               0.003014                          6   4
  104        setdij_                               0.010331                           20   3
  105        set_dd_paw                            0.374014                            1   3
  106          set_rsgf_all                          0.000001                          1   4
  107        strkin                                0.000607                            1   3
  108        strelo                                0.001742                            1   3
  109        strenl                                0.518681                            1   3
  110          spher                                 0.191715                         19   4
  111          phase                                 0.087338                         36   4
  112          proj1                                 0.236231                        108   4
  113        fft3d_mpi                             0.003749                           11   3
  114          fftbas_plan_mpi                       0.003585                         11   4
  115            dfftw_execute                         0.001481                       33   5
  116            map_forward                           0.000839                       10   5
  117              map_gather                            0.000171                      5   6
  118              map_scatter                           0.000198                      5   6
  119            map_backward                          0.001017                       12   5
  120              map_gather                            0.000224                      6   6
  121              map_scatter                           0.000200                      6   6
  122        forhar                                0.004448                            2   3
  123        strehar                               0.001406                            1   3
  124        chggra                                0.001659                            1   3
  125          fft3d_mpi                             0.000989                          3   4
  126            fftbas_plan_mpi                       0.000945                        3   5
  127              dfftw_execute                         0.000393                      9   6
  128              map_forward                           0.000326                      4   6
  129                map_gather                            0.000064                    2   7
  130                map_scatter                           0.000078                    2   7
  131              map_backward                          0.000156                      2   6
  132                map_gather                            0.000036                    1   7
  133                map_scatter                           0.000033                    1   7
  134        brmix                                 0.000975                            1   3
  135          brpre                                 0.000015                          1   4
  136          setg0                                 0.000229                          1   4
  137          broyd                                 0.000596                          1   4
  138            brsav                                 0.000029                       16   5
  139            brget                                 0.000087                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 set_dd_paw                              4.888604          13
 total_time                              4.049345           1
 gemm                                    1.710534       16200
 proj1                                   1.649661         615
 eddav                                   0.757284          15
 fft3d                                   0.679090        1438
 work_mul_crexp                          0.360013       16200
 phase                                   0.258749         105
 spher                                   0.205200          20
 orth1                                   0.202017        2033
 redis_pw                                0.192157        1973
 vhamil                                  0.176911         675
 fornl                                   0.153307           1
 fftwav                                  0.140527         763
 pdssyex_zheevx                          0.094760          60
 redis_proj                              0.070320        2472
 set_charge                              0.039414          11
 eccp                                    0.033462         180
 overl1                                  0.030245         675
 w1_copy                                 0.028295        2025
 hamiltmu                                0.027111         675
 fftext_mpi                              0.026057         675
 dfftw_execute                           0.025528         585
 setdij_                                 0.022457          39
 lincom                                  0.020623          64
 soft_charge                             0.020043          11
 vnlac0                                  0.017930         675
 overl                                   0.016099        1174
 kinhamil                                0.015145         675
 setup_precond                           0.014649         180
 force_and_stress                        0.009929           1
 map_backward                            0.009185         202
 map_forward                             0.008488         188
 fft3d_mpi                               0.007953         870
 map_gather                              0.007112         218
 map_scatter                             0.007085         218
 apply_precond                           0.006566         495
 pw_charge                               0.006173          88
 forhar                                  0.004448           2
 fftbas_plan_mpi                         0.004354         195
 depsum                                  0.003404          11
 strenl                                  0.003397           1
 forloc                                  0.003004           1
 broyd                                   0.002813          11
 setg0                                   0.002521          12
 strelo                                  0.001742           1
 brmix                                   0.001626          11
 strehar                                 0.001406           1
 brgrid                                  0.000994           1
 w1_projall                              0.000977         495
 orthch                                  0.000868           1
 chggra                                  0.000670           1
 strkin                                  0.000607           1
 fftwav_mpi                              0.000602         763
 brget                                   0.000557         368
 brpre                                   0.000189          11
 brsav                                   0.000182         112
 truncate_high_frequency_w1              0.000180         855
 fordep                                  0.000089           1
 proj                                    0.000032           4
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    16.0226998329163     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             16.022700           1
 eddav                                   6.105005          15
 set_dd_paw                              4.888614          13
 hamiltmu                                2.697599         675
 vnlac0                                  2.088478         675
 gemm                                    1.710534       16200
 proj1                                   1.649661         615
 w1_projall                              1.385840         495
 force_and_stress                        1.106834           1
 fft3d                                   0.679090        1438
 strenl                                  0.518681           1
 fftwav_mpi                              0.487241         763
 fftwav                                  0.486638         763
 fft3d_mpi                               0.402683         870
 kinhamil                                0.374854         675
 work_mul_crexp                          0.360013       16200
 fftext_mpi                              0.359709         675
 phase                                   0.258749         105
 spher                                   0.205200          20
 orth1                                   0.202017        2033
 redis_pw                                0.192157        1973
 vhamil                                  0.176911         675
 fornl                                   0.162885           1
 set_charge                              0.123709          11
 pdssyex_zheevx                          0.094760          60
 soft_charge                             0.076783          11
 redis_proj                              0.070320        2472
 fftbas_plan_mpi                         0.061751         195
 eccp                                    0.033462         180
 overl1                                  0.030245         675
 proj                                    0.028600           4
 w1_copy                                 0.028295        2025
 dfftw_execute                           0.025528         585
 setdij_                                 0.022457          39
 lincom                                  0.020623          64
 map_backward                            0.016350         202
 overl                                   0.016099        1174
 map_forward                             0.015520         188
 setup_precond                           0.014649         180
 orthch                                  0.009215           1
 brmix                                   0.007888          11
 map_gather                              0.007112         218
 map_scatter                             0.007085         218
 apply_precond                           0.006566         495
 pw_charge                               0.006173          88
 forhar                                  0.004448           2
 broyd                                   0.003551          11
 depsum                                  0.003404          11
 fordep                                  0.003103           1
 forloc                                  0.003004           1
 setg0                                   0.002521          12
 strelo                                  0.001742           1
 chggra                                  0.001659           1
 strehar                                 0.001406           1
 brgrid                                  0.000994           1
 strkin                                  0.000607           1
 brget                                   0.000557         368
 brpre                                   0.000189          11
 brsav                                   0.000182         112
 truncate_high_frequency_w1              0.000180         855
 set_rsgf_all                            0.000009          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.013144  0.009464  0.003801  0.003771 seconds
Profiling took   0.010509 seconds
