 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:54:48
 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=    0.0041 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0172 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0006 (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 = 100800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3225
   dimension x,y,z NGX =    40 NGY =   36 NGZ =   70
   dimension x,y,z NGXF=    80 NGYF=   72 NGZF=  140
   support grid    NGXF=    80 NGYF=   72 NGZF=  140
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  13.65, 12.90, 13.12 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.29, 25.79, 26.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    38 NGY =   36 NGZ =   69
 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  = 1000.0 eV  73.50 Ry    8.57 a.u.  12.56 11.97 22.86*2*pi/ulx,y,z
   ENINI  = 1000.0     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  :     1000.00
  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:   14399
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   14370
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   14408
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   14412

 maximum and minimum number of plane-waves per node :     14412    14370

 maximum number of plane-waves:     14412
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   11   IZMAX=   22
   IXMIN=  -13   IYMIN=  -12   IZMIN=  -22

 WARNING: aliasing errors must be expected set NGX to  52 to avoid them
 WARNING: aliasing errors must be expected set NGY to  48 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  90 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    78839. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35982. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   wavefun   :       2841. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 23   NGZ = 45
  (NGX  = 80   NGY  = 72   NGZ  =140)
  gives a total of  25875 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          236 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0017


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


    POTLOK:  cpu time    0.0330: real time    0.0482
    SETDIJ:  cpu time    0.3769: real time    0.3764
     EDDAV:  cpu time    0.8869: real time    0.8997
       DOS:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.2968: real time    1.3250

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4942128E+03  (-0.3591255E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -31.27403043
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       494.21278074 eV

  energy without entropy =      494.21278074  energy(sigma->0) =      494.21278074


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




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


     EDDAV:  cpu time    1.3738: real time    4.4394
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3738: real time    4.4395

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.5373982E+03  (-0.5061980E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -568.67221961
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.18540844 eV

  energy without entropy =      -43.18540844  energy(sigma->0) =      -43.18540844


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




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


     EDDAV:  cpu time    1.1398: real time    1.1423
       DOS:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.1408: real time    1.1430

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8309129E+02  (-0.8162666E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -651.76351349
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.27670231 eV

  energy without entropy =     -126.27670231  energy(sigma->0) =     -126.27670231


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




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


     EDDAV:  cpu time    1.4828: real time    1.4848
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.4828: real time    1.4850

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.7030550E+01  (-0.7013304E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.79406397
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.30725279 eV

  energy without entropy =     -133.30725279  energy(sigma->0) =     -133.30725279


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




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


     EDDAV:  cpu time    1.1928: real time    1.2013
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0290: real time    0.0283
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.2228: real time    1.2309

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1442642E+00  (-0.1442021E+00)
 number of electron      55.9999989 magnetization 
 augmentation part        0.7358497 magnetization 

 Broyden mixing:
  rms(total) = 0.19522E+01    rms(broyden)= 0.19519E+01
  rms(prec ) = 0.26902E+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  =       172.74906945
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.93832816
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.45151699 eV

  energy without entropy =     -133.45151699  energy(sigma->0) =     -133.45151699


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




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


    POTLOK:  cpu time    0.0300: real time    0.0318
    SETDIJ:  cpu time    0.3779: real time    0.3774
     EDDAV:  cpu time    1.4398: real time    1.4423
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0251
    MIXING:  cpu time    0.0020: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.8747: real time    1.8779

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.9769704E+01  (-0.1610212E+01)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5805020 magnetization 

 Broyden mixing:
  rms(total) = 0.88270E+00    rms(broyden)= 0.88264E+00
  rms(prec ) = 0.11464E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3404
  1.3404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.20601331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41862637
  PAW double counting   =      2251.54425110    -2235.81718825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.17683514
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.68181283 eV

  energy without entropy =     -123.68181283  energy(sigma->0) =     -123.68181283


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




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


    POTLOK:  cpu time    0.0290: real time    0.0337
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    1.2948: real time    1.2939
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0240: real time    0.0250
    MIXING:  cpu time    0.0020: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.7277: real time    1.7311

 eigenvalue-minimisations  :   608
 total energy-change (2. order) : 0.1379684E+01  (-0.2142553E+00)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5630557 magnetization 

 Broyden mixing:
  rms(total) = 0.40802E+00    rms(broyden)= 0.40800E+00
  rms(prec ) = 0.50428E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7392
  1.2259  2.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1207.04689841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.81679878
  PAW double counting   =      2392.42880178    -2376.91904755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.13712991
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.30212891 eV

  energy without entropy =     -122.30212891  energy(sigma->0) =     -122.30212891


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




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


    POTLOK:  cpu time    0.0300: real time    0.0309
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    1.3218: real time    1.3215
       DOS:  cpu time    0.0010: real time    0.0006
    CHARGE:  cpu time    0.0240: real time    0.0250
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.7547: real time    1.7565

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1765779E+00  (-0.4626750E-01)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5723264 magnetization 

 Broyden mixing:
  rms(total) = 0.68300E-01    rms(broyden)= 0.68296E-01
  rms(prec ) = 0.92436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6290
  2.2485  1.2008  1.4377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.91167998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.71658846
  PAW double counting   =      2426.91095796    -2411.36919174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.02757214
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.12555103 eV

  energy without entropy =     -122.12555103  energy(sigma->0) =     -122.12555103


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




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


    POTLOK:  cpu time    0.0300: real time    2.0491
    SETDIJ:  cpu time    0.3789: real time    0.3775
     EDDAV:  cpu time    1.2778: real time    1.2795
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0248
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    3.7324

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.5971787E-02  (-0.4888429E-02)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5698194 magnetization 

 Broyden mixing:
  rms(total) = 0.24408E-01    rms(broyden)= 0.24405E-01
  rms(prec ) = 0.31192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6683
  2.5055  1.2206  1.2206  1.7263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.42940187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.00357041
  PAW double counting   =      2431.60895240    -2416.08741434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.78257582
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13152282 eV

  energy without entropy =     -122.13152282  energy(sigma->0) =     -122.13152282


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




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


    POTLOK:  cpu time    0.0300: real time    0.0322
    SETDIJ:  cpu time    0.3779: real time    0.3776
     EDDAV:  cpu time    1.1398: real time    1.1405
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0248
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.5738: real time    1.5766

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4333790E-02  (-0.1021166E-02)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5693067 magnetization 

 Broyden mixing:
  rms(total) = 0.13005E-01    rms(broyden)= 0.13003E-01
  rms(prec ) = 0.16453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6148
  2.4788  1.6875  1.6875  0.8887  1.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.65711038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12941177
  PAW double counting   =      2432.92310284    -2417.39779618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.68881107
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13585661 eV

  energy without entropy =     -122.13585661  energy(sigma->0) =     -122.13585661


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




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


    POTLOK:  cpu time    0.0300: real time    0.0325
    SETDIJ:  cpu time    0.3759: real time    0.3778
     EDDAV:  cpu time    1.4718: real time    1.4741
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0264
    MIXING:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.9057: real time    1.9123

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4344848E-03  (-0.1707312E-03)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5703371 magnetization 

 Broyden mixing:
  rms(total) = 0.61111E-02    rms(broyden)= 0.61095E-02
  rms(prec ) = 0.81253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6029
  2.6721  2.3775  1.4250  1.1363  1.1363  0.8704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.36787585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11153398
  PAW double counting   =      2431.86249063    -2416.33099978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.96678647
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13629109 eV

  energy without entropy =     -122.13629109  energy(sigma->0) =     -122.13629109


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




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


    POTLOK:  cpu time    0.0300: real time    0.0313
    SETDIJ:  cpu time    0.3779: real time    0.3778
     EDDAV:  cpu time    1.1498: real time    1.1492
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0251
    MIXING:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    1.5848: real time    1.5850

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1241459E-03  (-0.5116107E-04)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5698172 magnetization 

 Broyden mixing:
  rms(total) = 0.14297E-02    rms(broyden)= 0.14293E-02
  rms(prec ) = 0.19285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5919
  2.6934  2.4912  1.3991  1.3991  0.9316  1.1145  1.1145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.71127152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12888744
  PAW double counting   =      2431.48658496    -2415.95896823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.63699430
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13641524 eV

  energy without entropy =     -122.13641524  energy(sigma->0) =     -122.13641524


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




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


    POTLOK:  cpu time    0.0300: real time    0.0316
    SETDIJ:  cpu time    0.3789: real time    0.3776
     EDDAV:  cpu time    1.4098: real time    1.4098
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0251
    MIXING:  cpu time    0.0010: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.8447: real time    1.8457

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2316730E-04  (-0.1183350E-04)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5695128 magnetization 

 Broyden mixing:
  rms(total) = 0.97992E-03    rms(broyden)= 0.97930E-03
  rms(prec ) = 0.12561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5905
  2.8951  2.3113  1.8938  1.4900  1.1538  0.9435  1.0183  1.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.69829282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12880926
  PAW double counting   =      2430.63823228    -2415.11039776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.65013578
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13643840 eV

  energy without entropy =     -122.13643840  energy(sigma->0) =     -122.13643840


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




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


    POTLOK:  cpu time    0.0300: real time    0.0313
    SETDIJ:  cpu time    0.3769: real time    0.3776
     EDDAV:  cpu time    1.1798: real time    1.1784
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0250: real time    0.0250
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    1.6138: real time    1.6145

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1799478E-05  (-0.8010669E-06)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5695971 magnetization 

 Broyden mixing:
  rms(total) = 0.30207E-03    rms(broyden)= 0.30203E-03
  rms(prec ) = 0.37461E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5975
  2.8828  2.4861  1.9972  1.4885  1.4063  0.9229  1.0182  1.0877  1.0877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.69116755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12984385
  PAW double counting   =      2430.16336656    -2414.63498209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.65884739
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13644020 eV

  energy without entropy =     -122.13644020  energy(sigma->0) =     -122.13644020


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




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


    POTLOK:  cpu time    0.0300: real time    2.2350
    SETDIJ:  cpu time    0.3769: real time    0.3775
     EDDAV:  cpu time    1.1168: real time    1.1161
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.5238: real time    3.7287

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6081909E-06  (-0.1467887E-06)
 number of electron      55.9999992 magnetization 
 augmentation part        0.5695971 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.69695851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.12987732
  PAW double counting   =      2429.98960125    -2414.46129565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.65301163
  atomic energy  EATOM  =      2517.85800735
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13644081 eV

  energy without entropy =     -122.13644081  energy(sigma->0) =     -122.13644081


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




 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)
       1-109.7413       2-109.7413       3-109.7413       4-109.7413       5-108.4101
       6-108.4101       7-108.4101       8-108.4101       9 -38.2309      10 -38.2309
      11 -38.2309      12 -38.2309      13 -36.5725      14 -36.5725      15 -36.5725
      16 -36.5725      17 -36.9513      18 -36.9513      19 -36.9513      20 -36.9513
      21 -36.8095      22 -36.8095      23 -36.8095      24 -36.8095
 
 
 
 E-fermi :  -1.9786     XC(G=0):  -7.5584     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6526      2.00000
      2     -21.6062      2.00000
      3     -21.0358      2.00000
      4     -21.0000      2.00000
      5     -12.9029      2.00000
      6     -12.7617      2.00000
      7     -12.6104      2.00000
      8     -12.3889      2.00000
      9      -8.9090      2.00000
     10      -8.7091      2.00000
     11      -8.3408      2.00000
     12      -8.2954      2.00000
     13      -7.0168      2.00000
     14      -7.0075      2.00000
     15      -6.6395      2.00000
     16      -6.6162      2.00000
     17      -6.5352      2.00000
     18      -6.5169      2.00000
     19      -6.0509      2.00000
     20      -5.8714      2.00000
     21      -4.4163      2.00000
     22      -4.3966      2.00000
     23      -3.3780      2.00000
     24      -3.0092      2.00000
     25      -2.9896      2.00000
     26      -2.3956      2.00000
     27      -2.2119      2.00000
     28      -2.1590      2.00000
     29       3.8098      0.00000
     30       4.0137      0.00000
     31       5.1647      0.00000
     32       5.2500      0.00000
     33       6.1673      0.00000
     34       7.3942      0.00000
     35       7.6457      0.00000
     36       7.7376      0.00000
     37       7.7449      0.00000
     38       7.9282      0.00000
     39       8.1806      0.00000
     40       8.7444      0.00000
     41       8.9022      0.00000
     42       9.0442      0.00000
     43       9.2648      0.00000
     44       9.3148      0.00000
     45       9.5341      0.00000
     46      10.2440      0.00000
     47      10.5428      0.00000
     48      10.7459      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6119      2.00000
      2     -21.6119      2.00000
      3     -21.0168      2.00000
      4     -21.0168      2.00000
      5     -12.8188      2.00000
      6     -12.8188      2.00000
      7     -12.7534      2.00000
      8     -12.7534      2.00000
      9      -8.7727      2.00000
     10      -8.7727      2.00000
     11      -8.0030      2.00000
     12      -8.0030      2.00000
     13      -7.1253      2.00000
     14      -7.1253      2.00000
     15      -6.6728      2.00000
     16      -6.6728      2.00000
     17      -6.2928      2.00000
     18      -6.2928      2.00000
     19      -6.1838      2.00000
     20      -6.1838      2.00000
     21      -4.4075      2.00000
     22      -4.4075      2.00000
     23      -3.0330      2.00000
     24      -3.0330      2.00000
     25      -2.4415      2.00000
     26      -2.4415      2.00000
     27      -2.1306      2.00000
     28      -2.1306      2.00000
     29       3.6593      0.00000
     30       3.6593      0.00000
     31       5.1108      0.00000
     32       5.1108      0.00000
     33       5.8652      0.00000
     34       5.8652      0.00000
     35       7.1775      0.00000
     36       7.1775      0.00000
     37       7.6832      0.00000
     38       7.6832      0.00000
     39       8.4564      0.00000
     40       8.4564      0.00000
     41       9.2082      0.00000
     42       9.2082      0.00000
     43       9.4252      0.00000
     44       9.4252      0.00000
     45       9.6505      0.00000
     46       9.6505      0.00000
     47      10.6857      0.00000
     48      10.7050      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3342      2.00000
      2     -21.3342      2.00000
      3     -21.3234      2.00000
      4     -21.3234      2.00000
      5     -12.7027      2.00000
      6     -12.7027      2.00000
      7     -12.6245      2.00000
      8     -12.6245      2.00000
      9      -8.7392      2.00000
     10      -8.7392      2.00000
     11      -8.4804      2.00000
     12      -8.4804      2.00000
     13      -6.9901      2.00000
     14      -6.9901      2.00000
     15      -6.6372      2.00000
     16      -6.6372      2.00000
     17      -6.5115      2.00000
     18      -6.5115      2.00000
     19      -5.9201      2.00000
     20      -5.9201      2.00000
     21      -4.2780      2.00000
     22      -4.2780      2.00000
     23      -3.7859      2.00000
     24      -3.7859      2.00000
     25      -2.5656      2.00000
     26      -2.5656      2.00000
     27      -2.1657      2.00000
     28      -2.1657      2.00000
     29       5.1493      0.00000
     30       5.1493      0.00000
     31       5.9651      0.00000
     32       5.9651      0.00000
     33       6.5985      0.00000
     34       6.5985      0.00000
     35       7.0891      0.00000
     36       7.0891      0.00000
     37       8.0128      0.00000
     38       8.0128      0.00000
     39       8.4643      0.00000
     40       8.4643      0.00000
     41       8.9603      0.00000
     42       8.9603      0.00000
     43       9.4537      0.00000
     44       9.4537      0.00000
     45      10.1374      0.00000
     46      10.1381      0.00000
     47      10.5534      0.00000
     48      10.7039      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3229      2.00000
      2     -21.3229      2.00000
      3     -21.3141      2.00000
      4     -21.3141      2.00000
      5     -12.8199      2.00000
      6     -12.8199      2.00000
      7     -12.7461      2.00000
      8     -12.7461      2.00000
      9      -8.5290      2.00000
     10      -8.5290      2.00000
     11      -8.3014      2.00000
     12      -8.3014      2.00000
     13      -7.1238      2.00000
     14      -7.1238      2.00000
     15      -6.7772      2.00000
     16      -6.7772      2.00000
     17      -6.2475      2.00000
     18      -6.2475      2.00000
     19      -6.2440      2.00000
     20      -6.2440      2.00000
     21      -3.9221      2.00000
     22      -3.9221      2.00000
     23      -3.8668      2.00000
     24      -3.8668      2.00000
     25      -2.3226      2.00000
     26      -2.3226      2.00000
     27      -2.0815      2.00000
     28      -2.0815      2.00000
     29       5.1521      0.00000
     30       5.1521      0.00000
     31       5.3633      0.00000
     32       5.3633      0.00000
     33       5.8235      0.00000
     34       5.8235      0.00000
     35       7.0216      0.00000
     36       7.0216      0.00000
     37       7.9017      0.00000
     38       7.9017      0.00000
     39       8.2124      0.00000
     40       8.2124      0.00000
     41       9.3045      0.00000
     42       9.3045      0.00000
     43       9.4360      0.00000
     44       9.4360      0.00000
     45       9.9390      0.00000
     46       9.9391      0.00000
     47      10.7200      0.00000
     48      10.7285      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.545  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.113  -0.001
  0.005   0.001   0.001   0.000  -3.615  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.113  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.587
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.111   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.110  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.107  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.415   0.037   0.222   0.019  -0.047  -0.113   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.037   0.002   0.006  -0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.222   0.006   0.037   0.000   0.012   0.019  -0.000   0.001   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001   0.000   1.207   0.009   0.021   0.040  -0.001   0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.047  -0.001   0.012   0.009   1.146  -0.135  -0.001   0.042  -0.001  -0.000   0.021  -0.000  -0.007   0.005   0.001  -0.011
 -0.113  -0.000   0.019   0.021  -0.135   0.942   0.000  -0.001   0.040  -0.000  -0.000   0.021  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.042  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.001   0.001   0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.000  -0.000   0.021  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.001   0.000   0.001  -0.000  -0.000   0.021  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.011   0.038  -0.000  -0.000   0.002  -0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.001   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   0.006   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.031  -0.004   0.006   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.031   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.000  -0.000  -0.001  -0.001  -0.031  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0250: real time    0.0251
    FORLOC:  cpu time    0.0060: real time    0.0064
    FORNL :  cpu time    0.3609: real time    0.3605
    STRESS:  cpu time    1.3308: real time    1.3297
    FORCOR:  cpu time    0.0310: real time    0.0312
    FORHAR:  cpu time    0.0110: real time    0.0108
    MIXING:  cpu time    0.0010: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.59903   428.01470   334.07148     0.00000    -0.00000    -0.00000
  E(xc)    -238.97961  -239.06222  -239.79719    -0.00000     0.00000    -0.00000
  Local    -998.50877  -817.56884  -584.79726    -0.00001     0.00003     0.00002
  n-local  -202.80939  -216.24599  -217.89612     0.00000     0.00002     0.00001
  augment     8.34365     9.13566     9.70275    -0.00000     0.00000    -0.00000
  Kinetic  1155.83631  1176.61932  1203.79393    -0.00002    -0.00002     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55004     2.94511     5.72904     0.00000     0.00000     0.00000
  in kB      76.30176    23.53052    45.77322     0.00000     0.00000     0.00000
  external pressure =       48.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.997E+01 -.185E+01 0.410E+01   0.649E-03 -.195E-03 0.219E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.997E+01 0.185E+01 0.410E+01   -.649E-03 0.195E-03 0.220E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.997E+01 -.185E+01 -.410E+01   -.649E-03 -.195E-03 -.220E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.997E+01 0.185E+01 -.410E+01   0.649E-03 0.195E-03 -.219E-03
   -.843E+02 0.315E+02 -.293E+01   0.115E+03 -.638E+02 -.186E+01   -.291E+02 0.325E+02 0.565E+01   0.367E-03 -.278E-03 -.124E-04
   0.843E+02 -.315E+02 -.293E+01   -.115E+03 0.638E+02 -.186E+01   0.291E+02 -.325E+02 0.565E+01   -.367E-03 0.278E-03 -.121E-04
   0.843E+02 0.315E+02 0.293E+01   -.115E+03 -.638E+02 0.186E+01   0.291E+02 0.325E+02 -.565E+01   -.367E-03 -.278E-03 0.120E-04
   -.843E+02 -.315E+02 0.293E+01   0.115E+03 0.638E+02 0.186E+01   -.291E+02 -.325E+02 -.565E+01   0.367E-03 0.278E-03 0.124E-04
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.266E-04 -.148E-03 -.803E-04
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.266E-04 0.148E-03 -.802E-04
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.266E-04 -.148E-03 0.802E-04
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.266E-04 0.148E-03 0.803E-04
   0.124E+02 0.375E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   0.322E-04 -.810E-05 0.115E-04
   -.124E+02 -.375E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   -.322E-04 0.810E-05 0.115E-04
   -.124E+02 0.375E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   -.322E-04 -.810E-05 -.115E-04
   0.124E+02 -.375E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   0.322E-04 0.810E-05 -.115E-04
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.109E-04 -.139E-04 0.152E-04
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.109E-04 0.139E-04 0.153E-04
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.109E-04 -.139E-04 -.153E-04
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.109E-04 0.139E-04 -.152E-04
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.347E-01 -.460E+01 0.405E+01   0.223E-04 -.452E-05 0.106E-05
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.347E-01 0.460E+01 0.405E+01   -.223E-04 0.452E-05 0.107E-05
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.347E-01 -.460E+01 -.405E+01   -.223E-04 -.452E-05 -.107E-05
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.347E-01 0.460E+01 -.405E+01   0.223E-04 0.452E-05 -.105E-05
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.592E-03   0.284E-13 -.284E-13 0.355E-13   0.694E-17 0.000E+00 -.178E-14   0.777E-07 0.129E-07 -.749E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.663611     -0.983788     -0.550991
      1.53639      2.28621      5.36903        -0.663611      0.983788     -0.550991
      3.97279      0.03434      3.49807        -0.663611     -0.983788      0.550991
      3.33641      4.60676      7.93162         0.663611      0.983788      0.550991
      2.16840      2.20452      1.52603         1.199555      0.234648      0.863558
      0.26800      2.43658      5.95958        -1.199555     -0.234648      0.863558
      2.70440      4.52507      2.90752        -1.199555      0.234648     -0.863558
      4.60480      0.11603      7.34107         1.199555     -0.234648     -0.863558
      2.40716      3.03203      2.05362        -0.272345     -0.299228     -0.301620
      0.02924      1.60907      6.48717         0.272345      0.299228     -0.301620
      2.46564      0.71148      2.37993         0.272345     -0.299228      0.301620
      4.84356      3.92962      6.81348        -0.272345      0.299228      0.301620
      0.73287      1.45081      0.35202        -0.197500     -0.247628     -0.184433
      1.70353      3.19029      4.78557         0.197500      0.247628     -0.184433
      4.13993      3.77136      4.08153         0.197500     -0.247628      0.184433
      3.16927      0.86974      8.51508        -0.197500      0.247628      0.184433
      0.14082      2.42126      1.66879        -1.151051      0.326297      0.867933
      2.29558      2.21984      6.10234         1.151051     -0.326297      0.867933
      4.73198      0.10071      2.76476         1.151051      0.326297     -0.867933
      2.57722      4.54039      7.19831        -1.151051     -0.326297     -0.867933
      0.89513      3.16894      0.24385        -0.219931      0.982237     -0.527378
      1.54127      1.47216      4.67739         0.219931     -0.982237     -0.527378
      3.97767      0.84839      4.18970         0.219931      0.982237      0.527378
      3.33153      3.79271      8.62325        -0.219931     -0.982237      0.527378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.13644081 eV

  energy  without entropy=     -122.13644081  energy(sigma->0) =     -122.13644081
 


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


    POTLOK:  cpu time    0.4079: real time    0.4075


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


 writing wavefunctions
     LOOP+:  cpu time   27.4108: real time   34.7654
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    78839. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35982. kBytes
   fftplans  :       2140. kBytes
   grid      :       7319. kBytes
   one-center:        557. kBytes
   wavefun   :       2841. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       29.626
                            User time (sec):       27.945
                          System time (sec):        1.682
                         Elapsed time (sec):       37.106
  
                   Maximum memory used (kb):       86568.
                   Average memory used (kb):           0.
  
                          Minor page faults:        25073
                          Major page faults:            0
                 Voluntary context switches:         1864
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           37.112292                                1   1
    2      brgrid                                0.001351                              1   2
    3      fft3d_mpi                             0.122001                            159   2
    4        fftbas_plan_mpi                       0.110903                          159   3
    5          dfftw_execute                         0.046645                        477   4
    6          map_backward                          0.026153                        144   4
    7            map_gather                            0.007496                       72   5
    8            map_scatter                           0.008680                       72   5
    9          map_forward                           0.033518                        174   4
   10            map_gather                            0.009978                       99   5
   11            map_scatter                           0.008115                       99   5
   12      spher                                 0.030652                              1   2
   13      phase                                 0.022946                              5   2
   14      setdij_                               0.012308                             13   2
   15      proj                                  0.104500                              4   2
   16        proj1                                 0.104448                           12   3
   17      orthch                                0.014766                              1   2
   18        overl                                 0.000129                            4   3
   19        redis_proj                            0.001748                           12   3
   20        redis_pw                              0.008015                            8   3
   21        orth1                                 0.002126                            8   3
   22        lincom                                0.001907                            4   3
   23      redis_pw_over_bands                   0.000001                              1   2
   24      set_dd_paw                            4.516009                             12   2
   25        set_rsgf_all                          0.000004                           12   3
   26      eddav                                18.894338                             15   2
   27        phase                                 0.303844                           60   3
   28        redis_proj                            0.118666                         2688   3
   29        redis_pw                              0.373050                         2136   3
   30        w1_copy                               0.082537                         2196   3
   31        fftwav_mpi                            1.276174                          732   3
   32          fftwav                                1.275203                        732   4
   33            fft3d                                 0.873309                      732   5
   34        eccp                                  0.072464                          180   3
   35        truncate_high_frequency_w1            0.000191                          912   3
   36        setup_precond                         0.031447                          180   3
   37        hamiltmu                              9.472432                          732   3
   38          vhamil                                0.827892                        732   4
   39          overl1                                0.059275                        732   4
   40          vnlac0                                7.464455                        732   4
   41            gemm                                  6.261688                    17568   5
   42            work_mul_crexp                        1.165941                    17568   5
   43          kinhamil                              1.033345                        732   4
   44            fftext_mpi                            0.996336                      732   5
   45              fft3d_mpi                             0.909581                    732   6
   46                fft3d                                 0.908569                  732   7
   47        overl                                 0.021913                         1284   3
   48        orth1                                 0.486912                         2196   3
   49        apply_precond                         0.020344                          552   3
   50        w1_projall                            5.360585                          552   3
   51          proj1                                 5.359348                        552   4
   52        pdssyex_zheevx                        0.095656                           60   3
   53        lincom                                0.041379                           60   3
   54      set_charge                            0.252145                             10   2
   55        soft_charge                           0.158122                           10   3
   56          fftwav_mpi                            0.106480                         80   4
   57            fftwav                                0.106433                       80   5
   58              fft3d                                 0.088364                     80   6
   59          pw_charge                             0.015351                         80   4
   60          fft3d_mpi                             0.010024                         10   4
   61            fftbas_plan_mpi                       0.006053                       10   5
   62              dfftw_execute                         0.002285                     30   6
   63              map_backward                          0.003469                     20   6
   64                map_gather                            0.001402                   20   7
   65                map_scatter                           0.000203                   20   7
   66        depsum                                0.003613                           10   3
   67        fft3d_mpi                             0.008861                           10   3
   68          fftbas_plan_mpi                       0.008543                         10   4
   69            dfftw_execute                         0.002897                       30   5
   70            map_backward                          0.005288                       20   5
   71              map_gather                            0.001847                     10   6
   72              map_scatter                           0.001239                     10   6
   73      brmix                                 0.012572                             10   2
   74        brpre                                 0.000256                           10   3
   75        setg0                                 0.005023                           11   3
   76        broyd                                 0.004139                           10   3
   77          brsav                                 0.000244                         96   4
   78          brget                                 0.000737                        309   4
   79      force_and_stress                      2.142488                              1   2
   80        set_charge                            0.024904                            1   3
   81          soft_charge                           0.015587                          1   4
   82            fftwav_mpi                            0.010876                        8   5
   83              fftwav                                0.010869                      8   6
   84                fft3d                                 0.009095                    8   7
   85            pw_charge                             0.001455                        8   5
   86            fft3d_mpi                             0.000992                        1   5
   87              fftbas_plan_mpi                       0.000603                      1   6
   88                dfftw_execute                         0.000227                    3   7
   89                map_backward                          0.000342                    2   7
   90                  map_gather                            0.000137                  2   8
   91                  map_scatter                           0.000020                  2   8
   92          depsum                                0.000298                          1   4
   93          fft3d_mpi                             0.000960                          1   4
   94            fftbas_plan_mpi                       0.000929                        1   5
   95              dfftw_execute                         0.000297                      3   6
   96              map_backward                          0.000593                      2   6
   97                map_gather                            0.000178                    1   7
   98                map_scatter                           0.000124                    1   7
   99        forloc                                0.006429                            1   3
  100        fornl                                 0.355844                            1   3
  101          phase                                 0.020541                          4   4
  102        fordep                                0.004633                            1   3
  103          setdij_                               0.004537                          6   4
  104        setdij_                               0.014931                           20   3
  105        set_dd_paw                            0.374408                            1   3
  106          set_rsgf_all                          0.000000                          1   4
  107        strkin                                0.001169                            1   3
  108        strelo                                0.003744                            1   3
  109        strenl                                1.310343                            1   3
  110          spher                                 0.425055                         19   4
  111          phase                                 0.198149                         36   4
  112          proj1                                 0.671963                        108   4
  113        fft3d_mpi                             0.007960                           11   3
  114          fftbas_plan_mpi                       0.007595                         11   4
  115            dfftw_execute                         0.003227                       33   5
  116            map_forward                           0.001876                       10   5
  117              map_gather                            0.000570                      5   6
  118              map_scatter                           0.000425                      5   6
  119            map_backward                          0.002210                       12   5
  120              map_gather                            0.000643                      6   6
  121              map_scatter                           0.000721                      6   6
  122        forhar                                0.009499                            2   3
  123        strehar                               0.003192                            1   3
  124        chggra                                0.004067                            1   3
  125          fft3d_mpi                             0.002188                          3   4
  126            fftbas_plan_mpi                       0.002092                        3   5
  127              dfftw_execute                         0.000885                      9   6
  128              map_forward                           0.000762                      4   6
  129                map_gather                            0.000262                    2   7
  130                map_scatter                           0.000178                    2   7
  131              map_backward                          0.000355                      2   6
  132                map_gather                            0.000094                    1   7
  133                map_scatter                           0.000118                    1   7
  134        brmix                                 0.001745                            1   3
  135          brpre                                 0.000024                          1   4
  136          setg0                                 0.000499                          1   4
  137          broyd                                 0.000851                          1   4
  138            brsav                                 0.000045                       16   5
  139            brget                                 0.000134                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             10.986215           1
 gemm                                    6.261688       17568
 proj1                                   6.135759         672
 set_dd_paw                              4.890413          13
 fft3d                                   1.879337        1552
 work_mul_crexp                          1.165941       17568
 eddav                                   1.136744          15
 vhamil                                  0.827892         732
 phase                                   0.545479         105
 orth1                                   0.489038        2204
 spher                                   0.455707          20
 fftwav                                  0.421737         820
 redis_pw                                0.381065        2144
 fornl                                   0.335303           1
 redis_proj                              0.120414        2700
 pdssyex_zheevx                          0.095656          60
 set_charge                              0.089607          11
 hamiltmu                                0.087466         732
 fftext_mpi                              0.086755         732
 w1_copy                                 0.082537        2196
 eccp                                    0.072464         180
 overl1                                  0.059275         732
 dfftw_execute                           0.056463         585
 lincom                                  0.043286          64
 kinhamil                                0.037008         732
 vnlac0                                  0.036826         732
 setdij_                                 0.031776          39
 setup_precond                           0.031447         180
 soft_charge                             0.028532          11
 map_gather                              0.022607         218
 overl                                   0.022042        1288
 apply_precond                           0.020344         552
 map_scatter                             0.019823         218
 force_and_stress                        0.019620           1
 fft3d_mpi                               0.017281         927
 pw_charge                               0.016806          88
 map_forward                             0.016628         188
 map_backward                            0.015508         202
 strenl                                  0.015176           1
 forhar                                  0.009499           2
 forloc                                  0.006429           1
 fftbas_plan_mpi                         0.005689         195
 setg0                                   0.005522          12
 depsum                                  0.003911          11
 broyd                                   0.003830          11
 strelo                                  0.003744           1
 brmix                                   0.003524          11
 strehar                                 0.003192           1
 chggra                                  0.001879           1
 brgrid                                  0.001351           1
 w1_projall                              0.001237         552
 strkin                                  0.001169           1
 fftwav_mpi                              0.001025         820
 brget                                   0.000871         368
 orthch                                  0.000842           1
 brsav                                   0.000288         112
 brpre                                   0.000280          11
 truncate_high_frequency_w1              0.000191         912
 fordep                                  0.000096           1
 proj                                    0.000052           4
 set_rsgf_all                            0.000004          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
  summed up times    37.1122920513153     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             37.112292           1
 eddav                                  18.894338          15
 hamiltmu                                9.472432         732
 vnlac0                                  7.464455         732
 gemm                                    6.261688       17568
 proj1                                   6.135759         672
 w1_projall                              5.360585         552
 set_dd_paw                              4.890417          13
 force_and_stress                        2.142488           1
 fft3d                                   1.879337        1552
 fftwav_mpi                              1.393530         820
 fftwav                                  1.392505         820
 strenl                                  1.310343           1
 work_mul_crexp                          1.165941       17568
 fft3d_mpi                               1.062568         927
 kinhamil                                1.033345         732
 fftext_mpi                              0.996336         732
 vhamil                                  0.827892         732
 phase                                   0.545479         105
 orth1                                   0.489038        2204
 spher                                   0.455707          20
 redis_pw                                0.381065        2144
 fornl                                   0.355844           1
 set_charge                              0.277049          11
 soft_charge                             0.173709          11
 fftbas_plan_mpi                         0.136718         195
 redis_proj                              0.120414        2700
 proj                                    0.104500           4
 pdssyex_zheevx                          0.095656          60
 w1_copy                                 0.082537        2196
 eccp                                    0.072464         180
 overl1                                  0.059275         732
 dfftw_execute                           0.056463         585
 lincom                                  0.043286          64
 map_backward                            0.038411         202
 map_forward                             0.036155         188
 setdij_                                 0.031776          39
 setup_precond                           0.031447         180
 map_gather                              0.022607         218
 overl                                   0.022042        1288
 apply_precond                           0.020344         552
 map_scatter                             0.019823         218
 pw_charge                               0.016806          88
 orthch                                  0.014766           1
 brmix                                   0.014317          11
 forhar                                  0.009499           2
 forloc                                  0.006429           1
 setg0                                   0.005522          12
 broyd                                   0.004990          11
 fordep                                  0.004633           1
 chggra                                  0.004067           1
 depsum                                  0.003911          11
 strelo                                  0.003744           1
 strehar                                 0.003192           1
 brgrid                                  0.001351           1
 strkin                                  0.001169           1
 brget                                   0.000871         368
 brsav                                   0.000288         112
 brpre                                   0.000280          11
 truncate_high_frequency_w1              0.000191         912
 set_rsgf_all                            0.000004          13
 redis_pw_over_bands                     0.000001           1
 ---------------------------------------------------------------
 
Profiling took   0.016005  0.011561  0.003970  0.003928 seconds
Profiling took   0.018407 seconds
