 vasp.5.4.2 16Dec15 (build Jan 27 2016 22:00:33) complex                        
  
 executed on         IFC15_sgimpt date 2017.09.09  22:14:57
 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=    0.0027 (will be added to EATOM!!)
  PAW_PBE O_h_GW 22May2013              :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE H_h_GW 21Apr2008              :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (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 = 134400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4233
   dimension x,y,z NGX =    42 NGY =   40 NGZ =   80
   dimension x,y,z NGXF=    84 NGYF=   80 NGZF=  160
   support grid    NGXF=    84 NGYF=   80 NGZF=  160
   ions per type =               4   4  16
 NGX,Y,Z   is equivalent  to a cutoff of  14.33, 14.33, 15.00 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  28.66, 28.66, 30.00 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    41 NGY =   39 NGZ =   75
 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  = 1200.0 eV  88.20 Ry    9.39 a.u.  13.76 13.11 25.05*2*pi/ulx,y,z
   ENINI  = 1200.0     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  :     1200.00
  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:   18915
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   18920
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   18910
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   18916

 maximum and minimum number of plane-waves per node :     18920    18910

 maximum number of plane-waves:     18920
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   25
   IXMIN=  -14   IYMIN=  -13   IZMIN=  -25

 WARNING: aliasing errors must be expected set NGX to  56 to avoid them
 WARNING: aliasing errors must be expected set NGY to  54 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 102 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    94952. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47244. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   wavefun   :       3707. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 51
  (NGX  = 84   NGY  = 80   NGZ  =160)
  gives a total of  37179 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          567 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.0480: real time    0.0596
    SETDIJ:  cpu time    0.3759: real time    0.3768
     EDDAV:  cpu time    1.5038: real time    1.5255
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.9277: real time    1.9623

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5295171E+03  (-0.3906871E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00534556
  eigenvalues    EBANDS =         4.00849628
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       529.51708038 eV

  energy without entropy =      529.52242595  energy(sigma->0) =      529.51975316


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




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


     EDDAV:  cpu time    2.4346: real time    2.4610
       DOS:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    2.4356: real time    2.4615

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.5695344E+03  (-0.5326730E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -565.53128100
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.01735134 eV

  energy without entropy =      -40.01735134  energy(sigma->0) =      -40.01735134


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




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


     EDDAV:  cpu time    1.9617: real time    1.9768
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.9617: real time    1.9770

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8589236E+02  (-0.8440878E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -651.42363873
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -125.90970907 eV

  energy without entropy =     -125.90970907  energy(sigma->0) =     -125.90970907


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




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


     EDDAV:  cpu time    2.5436: real time    2.5611
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    2.5446: real time    2.5620

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.7352774E+01  (-0.7331631E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.77641311
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.26248345 eV

  energy without entropy =     -133.26248345  energy(sigma->0) =     -133.26248345


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




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


     EDDAV:  cpu time    1.9547: real time    1.9785
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0390: real time    0.0395
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    1.9967: real time    2.0197

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1864183E+00  (-0.1863353E+00)
 number of electron      55.9999995 magnetization 
 augmentation part        0.7389542 magnetization 

 Broyden mixing:
  rms(total) = 0.19515E+01    rms(broyden)= 0.19514E+01
  rms(prec ) = 0.26899E+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  =       172.74906302
  PAW double counting   =      1859.29550912    -1842.40372452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -658.96283145
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -133.44890178 eV

  energy without entropy =     -133.44890178  energy(sigma->0) =     -133.44890178


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




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


    POTLOK:  cpu time    0.0440: real time    0.0451
    SETDIJ:  cpu time    0.3649: real time    0.3774
     EDDAV:  cpu time    2.3816: real time    2.4031
       DOS:  cpu time    0.0010: real time    0.0007
    CHARGE:  cpu time    0.0360: real time    0.0367
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.8296: real time    2.8645

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.9753146E+01  (-0.1619681E+01)
 number of electron      55.9999996 magnetization 
 augmentation part        0.5828265 magnetization 

 Broyden mixing:
  rms(total) = 0.88131E+00    rms(broyden)= 0.88130E+00
  rms(prec ) = 0.11451E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3412
  1.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1166.21294831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.41920259
  PAW double counting   =      2279.13089496    -2263.39627727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.21909909
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.69575578 eV

  energy without entropy =     -123.69575578  energy(sigma->0) =     -123.69575578


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




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


    POTLOK:  cpu time    0.0440: real time    0.0441
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    2.2887: real time    2.3012
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0350: real time    0.0355
    MIXING:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    2.7466: real time    2.7598

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.1375411E+01  (-0.2217258E+00)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5632083 magnetization 

 Broyden mixing:
  rms(total) = 0.40956E+00    rms(broyden)= 0.40956E+00
  rms(prec ) = 0.50614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7415
  1.2298  2.2532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1207.15169904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.81847456
  PAW double counting   =      2423.05538883    -2407.52974083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.09523918
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.32034433 eV

  energy without entropy =     -122.32034433  energy(sigma->0) =     -122.32034433


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




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


    POTLOK:  cpu time    0.0420: real time    0.0451
    SETDIJ:  cpu time    0.3779: real time    0.3774
     EDDAV:  cpu time    2.2367: real time    2.2629
       DOS:  cpu time    0.0010: real time    0.0007
    CHARGE:  cpu time    0.0350: real time    0.0352
    MIXING:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    2.6946: real time    2.7229

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1807040E+00  (-0.4738954E-01)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5719820 magnetization 

 Broyden mixing:
  rms(total) = 0.65708E-01    rms(broyden)= 0.65707E-01
  rms(prec ) = 0.89424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6056
  2.2514  1.2296  1.3358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1222.79584996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       184.71419054
  PAW double counting   =      2445.43506605    -2429.86553301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.20998526
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.13964030 eV

  energy without entropy =     -122.13964030  energy(sigma->0) =     -122.13964030


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




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


    POTLOK:  cpu time    0.0420: real time    0.0441
    SETDIJ:  cpu time    0.3779: real time    0.3773
     EDDAV:  cpu time    2.2387: real time    2.2516
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0350: real time    0.0354
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    2.6956: real time    2.7103

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.6611852E-02  (-0.5102967E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5687182 magnetization 

 Broyden mixing:
  rms(total) = 0.25853E-01    rms(broyden)= 0.25852E-01
  rms(prec ) = 0.32920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6754
  2.5151  1.1899  1.1899  1.8067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1226.42949580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.00130699
  PAW double counting   =      2446.02957552    -2430.47995384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -495.85015636
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.14625215 eV

  energy without entropy =     -122.14625215  energy(sigma->0) =     -122.14625215


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




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


    POTLOK:  cpu time    0.0420: real time    0.0443
    SETDIJ:  cpu time    0.3789: real time    0.3774
     EDDAV:  cpu time    2.1437: real time    2.1555
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0360: real time    0.0353
    MIXING:  cpu time    0.0020: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    2.6026: real time    2.6145

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.4971393E-02  (-0.1285242E-02)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5673826 magnetization 

 Broyden mixing:
  rms(total) = 0.14575E-01    rms(broyden)= 0.14574E-01
  rms(prec ) = 0.18588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5867
  2.4969  1.5767  1.5767  1.4325  0.8508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.78895164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13805106
  PAW double counting   =      2442.42949486    -2426.87327896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.63901020
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15122355 eV

  energy without entropy =     -122.15122355  energy(sigma->0) =     -122.15122355


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




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


    POTLOK:  cpu time    0.0430: real time    0.0451
    SETDIJ:  cpu time    0.3769: real time    0.3776
     EDDAV:  cpu time    2.4836: real time    2.5156
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0370: real time    0.0367
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.9426: real time    2.9771

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.2978255E-03  (-0.2169190E-03)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5687241 magnetization 

 Broyden mixing:
  rms(total) = 0.61328E-02    rms(broyden)= 0.61322E-02
  rms(prec ) = 0.80508E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5854
  2.6737  2.3267  1.4185  1.1078  1.1078  0.8775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.42403974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.11751004
  PAW double counting   =      2439.14728959    -2423.58277417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.99197842
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15152137 eV

  energy without entropy =     -122.15152137  energy(sigma->0) =     -122.15152137


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




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


    POTLOK:  cpu time    0.0430: real time    0.0443
    SETDIJ:  cpu time    0.3769: real time    0.3772
     EDDAV:  cpu time    1.9467: real time    1.9634
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0350: real time    0.0355
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4036: real time    2.4227

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1619054E-03  (-0.6298972E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5682735 magnetization 

 Broyden mixing:
  rms(total) = 0.15534E-02    rms(broyden)= 0.15532E-02
  rms(prec ) = 0.20791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5657
  2.7188  2.4892  1.3174  1.3174  0.9750  1.0711  1.0711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.76947274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13401921
  PAW double counting   =      2437.64564145    -2422.08429436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.66004817
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15168328 eV

  energy without entropy =     -122.15168328  energy(sigma->0) =     -122.15168328


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




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


    POTLOK:  cpu time    0.0430: real time    0.0444
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    2.3956: real time    2.4090
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0360: real time    0.0355
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.8536: real time    2.8685

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2861340E-04  (-0.1364903E-04)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5678870 magnetization 

 Broyden mixing:
  rms(total) = 0.10792E-02    rms(broyden)= 0.10790E-02
  rms(prec ) = 0.13602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5661
  2.8203  2.2851  1.7930  1.6051  1.1348  0.9363  0.9771  0.9771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.75847203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13324030
  PAW double counting   =      2436.77421443    -2421.21281547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.67035045
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15171189 eV

  energy without entropy =     -122.15171189  energy(sigma->0) =     -122.15171189


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




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


    POTLOK:  cpu time    0.0420: real time    0.0435
    SETDIJ:  cpu time    0.3779: real time    0.3773
     EDDAV:  cpu time    2.2447: real time    2.2728
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0350: real time    0.0355
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.7036: real time    2.7316

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2056890E-05  (-0.1429005E-05)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5679566 magnetization 

 Broyden mixing:
  rms(total) = 0.40000E-03    rms(broyden)= 0.39998E-03
  rms(prec ) = 0.51380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5941
  2.9201  2.5612  1.9954  1.4135  1.4135  1.0085  0.9184  1.0579  1.0579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.74817640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13452112
  PAW double counting   =      2436.33217292    -2420.77007225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.68263068
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15171395 eV

  energy without entropy =     -122.15171395  energy(sigma->0) =     -122.15171395


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




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


    POTLOK:  cpu time    0.0440: real time    0.0443
    SETDIJ:  cpu time    0.3769: real time    0.3773
     EDDAV:  cpu time    1.9997: real time    2.0153
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.4206: real time    2.4371

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9925379E-06  (-0.2858482E-06)
 number of electron      55.9999997 magnetization 
 augmentation part        0.5679566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.53978166
  Ewald energy   TEWEN  =     -1168.84244260
  -Hartree energ DENC   =     -1227.75654556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       185.13455649
  PAW double counting   =      2436.18897749    -2420.62686483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -494.67430987
  atomic energy  EATOM  =      2517.88513228
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.15171494 eV

  energy without entropy =     -122.15171494  energy(sigma->0) =     -122.15171494


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




 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)
       1-109.7383       2-109.7384       3-109.7384       4-109.7383       5-108.4117
       6-108.4117       7-108.4117       8-108.4117       9 -38.2268      10 -38.2268
      11 -38.2268      12 -38.2268      13 -36.5684      14 -36.5684      15 -36.5684
      16 -36.5684      17 -36.9473      18 -36.9472      19 -36.9473      20 -36.9472
      21 -36.8055      22 -36.8055      23 -36.8055      24 -36.8055
 
 
 
 E-fermi :  -1.9825     XC(G=0):  -7.5581     alpha+bet : -5.7591


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6524      2.00000
      2     -21.6060      2.00000
      3     -21.0356      2.00000
      4     -20.9998      2.00000
      5     -12.9031      2.00000
      6     -12.7619      2.00000
      7     -12.6106      2.00000
      8     -12.3891      2.00000
      9      -8.9096      2.00000
     10      -8.7097      2.00000
     11      -8.3413      2.00000
     12      -8.2959      2.00000
     13      -7.0173      2.00000
     14      -7.0080      2.00000
     15      -6.6401      2.00000
     16      -6.6167      2.00000
     17      -6.5357      2.00000
     18      -6.5173      2.00000
     19      -6.0514      2.00000
     20      -5.8719      2.00000
     21      -4.4169      2.00000
     22      -4.3972      2.00000
     23      -3.3786      2.00000
     24      -3.0098      2.00000
     25      -2.9901      2.00000
     26      -2.3961      2.00000
     27      -2.2125      2.00000
     28      -2.1596      2.00000
     29       3.8098      0.00000
     30       4.0139      0.00000
     31       5.1649      0.00000
     32       5.2500      0.00000
     33       6.1672      0.00000
     34       7.3941      0.00000
     35       7.6457      0.00000
     36       7.7375      0.00000
     37       7.7447      0.00000
     38       7.9281      0.00000
     39       8.1805      0.00000
     40       8.7443      0.00000
     41       8.9022      0.00000
     42       9.0440      0.00000
     43       9.2646      0.00000
     44       9.3148      0.00000
     45       9.5338      0.00000
     46      10.2439      0.00000
     47      10.5088      0.00000
     48      10.7164      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6117      2.00000
      2     -21.6117      2.00000
      3     -21.0166      2.00000
      4     -21.0166      2.00000
      5     -12.8190      2.00000
      6     -12.8190      2.00000
      7     -12.7536      2.00000
      8     -12.7536      2.00000
      9      -8.7733      2.00000
     10      -8.7733      2.00000
     11      -8.0036      2.00000
     12      -8.0036      2.00000
     13      -7.1257      2.00000
     14      -7.1257      2.00000
     15      -6.6733      2.00000
     16      -6.6733      2.00000
     17      -6.2933      2.00000
     18      -6.2933      2.00000
     19      -6.1843      2.00000
     20      -6.1843      2.00000
     21      -4.4082      2.00000
     22      -4.4082      2.00000
     23      -3.0336      2.00000
     24      -3.0336      2.00000
     25      -2.4421      2.00000
     26      -2.4421      2.00000
     27      -2.1312      2.00000
     28      -2.1312      2.00000
     29       3.6594      0.00000
     30       3.6594      0.00000
     31       5.1109      0.00000
     32       5.1109      0.00000
     33       5.8653      0.00000
     34       5.8653      0.00000
     35       7.1776      0.00000
     36       7.1776      0.00000
     37       7.6831      0.00000
     38       7.6831      0.00000
     39       8.4565      0.00000
     40       8.4565      0.00000
     41       9.2079      0.00000
     42       9.2079      0.00000
     43       9.4251      0.00000
     44       9.4251      0.00000
     45       9.6503      0.00000
     46       9.6504      0.00000
     47      10.6852      0.00000
     48      10.7393      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3340      2.00000
      2     -21.3340      2.00000
      3     -21.3231      2.00000
      4     -21.3231      2.00000
      5     -12.7029      2.00000
      6     -12.7029      2.00000
      7     -12.6247      2.00000
      8     -12.6247      2.00000
      9      -8.7398      2.00000
     10      -8.7397      2.00000
     11      -8.4809      2.00000
     12      -8.4809      2.00000
     13      -6.9906      2.00000
     14      -6.9906      2.00000
     15      -6.6377      2.00000
     16      -6.6377      2.00000
     17      -6.5120      2.00000
     18      -6.5120      2.00000
     19      -5.9205      2.00000
     20      -5.9205      2.00000
     21      -4.2785      2.00000
     22      -4.2785      2.00000
     23      -3.7865      2.00000
     24      -3.7865      2.00000
     25      -2.5661      2.00000
     26      -2.5661      2.00000
     27      -2.1662      2.00000
     28      -2.1662      2.00000
     29       5.1494      0.00000
     30       5.1494      0.00000
     31       5.9653      0.00000
     32       5.9653      0.00000
     33       6.5983      0.00000
     34       6.5983      0.00000
     35       7.0890      0.00000
     36       7.0890      0.00000
     37       8.0128      0.00000
     38       8.0128      0.00000
     39       8.4642      0.00000
     40       8.4642      0.00000
     41       8.9604      0.00000
     42       8.9604      0.00000
     43       9.4536      0.00000
     44       9.4536      0.00000
     45      10.1371      0.00000
     46      10.1375      0.00000
     47      10.5528      0.00000
     48      10.6916      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3226      2.00000
      2     -21.3226      2.00000
      3     -21.3138      2.00000
      4     -21.3138      2.00000
      5     -12.8201      2.00000
      6     -12.8201      2.00000
      7     -12.7463      2.00000
      8     -12.7463      2.00000
      9      -8.5296      2.00000
     10      -8.5296      2.00000
     11      -8.3020      2.00000
     12      -8.3020      2.00000
     13      -7.1243      2.00000
     14      -7.1243      2.00000
     15      -6.7777      2.00000
     16      -6.7777      2.00000
     17      -6.2480      2.00000
     18      -6.2480      2.00000
     19      -6.2446      2.00000
     20      -6.2446      2.00000
     21      -3.9227      2.00000
     22      -3.9227      2.00000
     23      -3.8674      2.00000
     24      -3.8674      2.00000
     25      -2.3231      2.00000
     26      -2.3231      2.00000
     27      -2.0820      2.00000
     28      -2.0820      2.00000
     29       5.1522      0.00000
     30       5.1522      0.00000
     31       5.3634      0.00000
     32       5.3634      0.00000
     33       5.8235      0.00000
     34       5.8235      0.00000
     35       7.0218      0.00000
     36       7.0218      0.00000
     37       7.9019      0.00000
     38       7.9019      0.00000
     39       8.2123      0.00000
     40       8.2123      0.00000
     41       9.3044      0.00000
     42       9.3044      0.00000
     43       9.4357      0.00000
     44       9.4357      0.00000
     45       9.9388      0.00000
     46       9.9389      0.00000
     47      10.7247      0.00000
     48      10.7347      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.546  -0.031   0.040  -0.001   0.005   0.010   0.000   0.001
 -0.031  -0.070   0.660  -0.000   0.001   0.001   0.000  -0.001
  0.040   0.660   0.210  -0.000   0.001   0.001   0.000  -0.000
 -0.001  -0.000  -0.000  -3.613   0.000   0.001  -0.113  -0.001
  0.005   0.001   0.001   0.000  -3.614  -0.003  -0.001  -0.111
  0.010   0.001   0.001   0.001  -0.003  -3.620  -0.000   0.001
  0.000   0.000   0.000  -0.113  -0.001  -0.000  26.588  -0.000
  0.001  -0.001  -0.000  -0.001  -0.111   0.001  -0.000  26.587
  0.001  -0.003  -0.001  -0.000   0.001  -0.109   0.001  -0.004
 -0.000  -0.000  -0.000   0.111   0.000   0.000 -17.928  -0.000
 -0.000   0.001   0.000   0.000   0.110  -0.001  -0.000 -17.926
 -0.000   0.002   0.000   0.000  -0.001   0.108  -0.001   0.003
  0.000  -0.000  -0.000  -0.002  -0.000  -0.000   0.011  -0.002
 -0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.004   0.001
  0.001   0.000  -0.000   0.000  -0.001  -0.000   0.002   0.008
 -0.004   0.000   0.000  -0.000  -0.002   0.002  -0.002   0.009
 -0.003   0.000   0.000   0.000   0.003   0.000   0.001   0.010
 -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.001
  0.000   0.000   0.000   0.002  -0.000   0.001   0.006  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.001   0.002  -0.001  -0.001
  0.001   0.000   0.000   0.001  -0.000  -0.004   0.001   0.002
  0.001   0.000   0.000  -0.000  -0.003  -0.002  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.411   0.043   0.202   0.019  -0.046  -0.112   0.000  -0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.002   0.002  -0.004
  0.043   0.002   0.007  -0.001  -0.002  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.202   0.007   0.032  -0.001   0.017   0.028  -0.000   0.001   0.002  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.001
  0.019  -0.001  -0.001   1.208   0.009   0.021   0.040  -0.001  -0.000   0.020  -0.000  -0.000  -0.005  -0.039   0.006  -0.007
 -0.046  -0.002   0.017   0.009   1.147  -0.135  -0.001   0.041  -0.001  -0.000   0.020  -0.000  -0.007   0.005   0.001  -0.012
 -0.112  -0.003   0.028   0.021  -0.135   0.943  -0.000  -0.001   0.040  -0.000  -0.000   0.020  -0.003  -0.007  -0.011   0.038
  0.000  -0.000  -0.000   0.040  -0.001  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.001   0.041  -0.001  -0.000   0.002   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.002   0.000   0.002  -0.000  -0.001   0.040  -0.000   0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.002
  0.000  -0.000  -0.000   0.020  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
 -0.001   0.000   0.001  -0.000   0.020  -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   0.020  -0.000   0.000   0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
  0.001  -0.000  -0.000  -0.005  -0.007  -0.003   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.002  -0.000  -0.000  -0.039   0.005  -0.007  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.002  -0.000  -0.000
  0.002  -0.000  -0.000   0.006   0.001  -0.011   0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.004   0.000   0.001  -0.007  -0.012   0.038  -0.000  -0.000   0.002  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.002
 -0.001   0.000   0.002   0.002   0.038   0.013   0.000   0.001   0.001   0.000   0.001   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.005   0.005   0.003   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.000   0.000
  0.002   0.000   0.000   0.031  -0.004   0.005   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.001   0.000   0.000  -0.005   0.001   0.008  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.000  -0.001   0.006   0.010  -0.030   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002
 -0.001  -0.000  -0.002  -0.001  -0.030  -0.010  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0350: real time    0.0352
    FORLOC:  cpu time    0.0090: real time    0.0085
    FORNL :  cpu time    0.4749: real time    0.4752
    STRESS:  cpu time    2.1087: real time    2.1292
    FORCOR:  cpu time    0.0450: real time    0.0562
    FORHAR:  cpu time    0.0150: real time    0.0148
    MIXING:  cpu time    0.0020: real time    0.0026
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.53978    50.53978    50.53978
  Ewald    -230.47096  -388.48730  -549.88833     0.00001    -0.00005    -0.00003
  Hartree   465.61650   428.03483   334.08842     0.00000    -0.00000    -0.00000
  E(xc)    -238.98994  -239.07299  -239.80813    -0.00000     0.00000    -0.00000
  Local    -998.44994  -817.50920  -584.73460    -0.00001     0.00003     0.00002
  n-local  -203.32843  -216.79213  -218.45559     0.00000     0.00001     0.00002
  augment     8.30898     9.10229     9.66930    -0.00000     0.00000    -0.00000
  Kinetic  1156.25096  1177.05664  1204.24230    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47695     2.87193     5.65315     0.00000     0.00000     0.00000
  in kB      75.71778    22.94582    45.16688     0.00000     0.00000     0.00000
  external pressure =       47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1200.00
  volume of cell :      200.53
      direct lattice vectors                 reciprocal lattice vectors
     4.872799873  0.000000000  0.000000000     0.205220823  0.000000000  0.000000000
     0.000000000  4.641099930  0.000000000     0.000000000  0.215466164  0.000000000
     0.000000000  0.000000000  8.867099762     0.000000000  0.000000000  0.112776446

  length of vectors
     4.872799873  4.641099930  8.867099762     0.205220823  0.215466164  0.112776446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 -.112E+02 0.423E+02   -.103E+03 0.121E+02 -.470E+02   0.996E+01 -.185E+01 0.410E+01   0.769E-03 -.196E-03 0.284E-03
   -.934E+02 0.112E+02 0.423E+02   0.103E+03 -.121E+02 -.470E+02   -.996E+01 0.185E+01 0.410E+01   -.769E-03 0.196E-03 0.284E-03
   -.934E+02 -.112E+02 -.423E+02   0.103E+03 0.121E+02 0.470E+02   -.996E+01 -.185E+01 -.410E+01   -.769E-03 -.196E-03 -.285E-03
   0.934E+02 0.112E+02 -.423E+02   -.103E+03 -.121E+02 0.470E+02   0.996E+01 0.185E+01 -.410E+01   0.769E-03 0.196E-03 -.284E-03
   -.843E+02 0.315E+02 -.293E+01   0.115E+03 -.638E+02 -.186E+01   -.291E+02 0.325E+02 0.565E+01   -.478E-03 -.295E-03 -.474E-03
   0.843E+02 -.315E+02 -.293E+01   -.115E+03 0.638E+02 -.186E+01   0.291E+02 -.325E+02 0.565E+01   0.478E-03 0.295E-03 -.473E-03
   0.843E+02 0.315E+02 0.293E+01   -.115E+03 -.638E+02 0.186E+01   0.291E+02 0.325E+02 -.565E+01   0.478E-03 -.295E-03 0.473E-03
   -.843E+02 -.315E+02 0.293E+01   0.115E+03 0.638E+02 0.186E+01   -.291E+02 -.325E+02 -.565E+01   -.478E-03 0.295E-03 0.474E-03
   -.192E+02 -.443E+02 -.313E+02   0.208E+02 0.498E+02 0.348E+02   -.188E+01 -.577E+01 -.377E+01   -.638E-04 -.164E-03 -.104E-03
   0.192E+02 0.443E+02 -.313E+02   -.208E+02 -.498E+02 0.348E+02   0.188E+01 0.577E+01 -.377E+01   0.638E-04 0.164E-03 -.104E-03
   0.192E+02 -.443E+02 0.313E+02   -.208E+02 0.498E+02 -.348E+02   0.188E+01 -.577E+01 0.377E+01   0.638E-04 -.164E-03 0.104E-03
   -.192E+02 0.443E+02 0.313E+02   0.208E+02 -.498E+02 -.348E+02   -.188E+01 0.577E+01 0.377E+01   -.638E-04 0.164E-03 0.104E-03
   0.124E+02 0.375E+02 0.249E+02   -.135E+02 -.425E+02 -.283E+02   0.925E+00 0.481E+01 0.319E+01   0.575E-04 0.138E-03 0.102E-03
   -.124E+02 -.375E+02 0.249E+02   0.135E+02 0.425E+02 -.283E+02   -.925E+00 -.481E+01 0.319E+01   -.575E-04 -.138E-03 0.102E-03
   -.124E+02 0.375E+02 -.249E+02   0.135E+02 -.425E+02 0.283E+02   -.925E+00 0.481E+01 -.319E+01   -.575E-04 0.138E-03 -.102E-03
   0.124E+02 -.375E+02 -.249E+02   -.135E+02 0.425E+02 0.283E+02   0.925E+00 -.481E+01 -.319E+01   0.575E-04 -.138E-03 -.102E-03
   0.398E+02 -.352E+01 -.307E+02   -.455E+02 0.416E+01 0.359E+02   0.453E+01 -.318E+00 -.433E+01   0.142E-03 -.250E-04 -.109E-03
   -.398E+02 0.352E+01 -.307E+02   0.455E+02 -.416E+01 0.359E+02   -.453E+01 0.318E+00 -.433E+01   -.142E-03 0.249E-04 -.109E-03
   -.398E+02 -.352E+01 0.307E+02   0.455E+02 0.416E+01 -.359E+02   -.453E+01 -.318E+00 0.433E+01   -.142E-03 -.249E-04 0.109E-03
   0.398E+02 0.352E+01 0.307E+02   -.455E+02 -.416E+01 -.359E+02   0.453E+01 0.318E+00 0.433E+01   0.142E-03 0.250E-04 0.109E-03
   0.507E+01 -.359E+02 0.310E+02   -.532E+01 0.415E+02 -.356E+02   0.348E-01 -.460E+01 0.405E+01   0.235E-04 -.139E-03 0.114E-03
   -.507E+01 0.359E+02 0.310E+02   0.532E+01 -.415E+02 -.356E+02   -.348E-01 0.460E+01 0.405E+01   -.235E-04 0.139E-03 0.114E-03
   -.507E+01 -.359E+02 -.310E+02   0.532E+01 0.415E+02 0.356E+02   -.348E-01 -.460E+01 -.405E+01   -.235E-04 -.139E-03 -.114E-03
   0.507E+01 0.359E+02 -.310E+02   -.532E+01 -.415E+02 0.356E+02   0.348E-01 0.460E+01 -.405E+01   0.235E-04 0.139E-03 -.114E-03
 -----------------------------------------------------------------------------------------------
   -.482E-03 -.418E-03 0.593E-03   0.284E-13 -.284E-13 0.355E-13   0.000E+00 -.888E-14 -.888E-15   0.778E-07 0.121E-07 -.750E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.90001      2.35489      0.93548         0.666158     -0.984246     -0.550167
      1.53639      2.28621      5.36903        -0.666158      0.984246     -0.550167
      3.97279      0.03434      3.49807        -0.666158     -0.984246      0.550167
      3.33641      4.60676      7.93162         0.666158      0.984246      0.550167
      2.16840      2.20452      1.52603         1.196210      0.235533      0.862292
      0.26800      2.43658      5.95958        -1.196210     -0.235533      0.862292
      2.70440      4.52507      2.90752        -1.196210      0.235533     -0.862292
      4.60480      0.11603      7.34107         1.196210     -0.235533     -0.862292
      2.40716      3.03203      2.05362        -0.272741     -0.299948     -0.302190
      0.02924      1.60907      6.48717         0.272741      0.299948     -0.302190
      2.46564      0.71148      2.37993         0.272741     -0.299948      0.302190
      4.84356      3.92962      6.81348        -0.272741      0.299948      0.302190
      0.73287      1.45081      0.35202        -0.197228     -0.246734     -0.183738
      1.70353      3.19029      4.78557         0.197228      0.246734     -0.183738
      4.13993      3.77136      4.08153         0.197228     -0.246734      0.183738
      3.16927      0.86974      8.51508        -0.197228      0.246734      0.183738
      0.14082      2.42126      1.66879        -1.150330      0.326270      0.867293
      2.29558      2.21984      6.10234         1.150330     -0.326270      0.867293
      4.73198      0.10071      2.76476         1.150330      0.326270     -0.867293
      2.57722      4.54039      7.19831        -1.150330     -0.326270     -0.867293
      0.89513      3.16894      0.24385        -0.219909      0.981534     -0.526700
      1.54127      1.47216      4.67739         0.219909     -0.981534     -0.526700
      3.97767      0.84839      4.18970         0.219909      0.981534      0.526700
      3.33153      3.79271      8.62325        -0.219909     -0.981534      0.526700
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482     -0.000418      0.000593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -122.15171494 eV

  energy  without entropy=     -122.15171494  energy(sigma->0) =     -122.15171494
 


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


    POTLOK:  cpu time    0.4199: real time    0.4197


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


 writing wavefunctions
     LOOP+:  cpu time   42.8555: real time   43.5306
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    94952. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47244. kBytes
   fftplans  :       3080. kBytes
   grid      :      10364. kBytes
   one-center:        557. kBytes
   wavefun   :       3707. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       45.759
                            User time (sec):       43.576
                          System time (sec):        2.183
                         Elapsed time (sec):       46.597
  
                   Maximum memory used (kb):      103616.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31317
                          Major page faults:            0
                 Voluntary context switches:         2414
 
 PROFILE, used timers:     139
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           46.602910                                1   1
    2      brgrid                                0.001526                              1   2
    3      fft3d_mpi                             0.166829                            159   2
    4        fftbas_plan_mpi                       0.150081                          159   3
    5          dfftw_execute                         0.065136                        477   4
    6          map_backward                          0.034074                        144   4
    7            map_gather                            0.009250                       72   5
    8            map_scatter                           0.009393                       72   5
    9          map_forward                           0.045414                        174   4
   10            map_gather                            0.013007                       99   5
   11            map_scatter                           0.011857                       99   5
   12      spher                                 0.040412                              1   2
   13      phase                                 0.030035                              5   2
   14      setdij_                               0.016314                             13   2
   15      proj                                  0.199365                              4   2
   16        proj1                                 0.199301                           12   3
   17      orthch                                0.018542                              1   2
   18        overl                                 0.000144                            4   3
   19        redis_proj                            0.001559                           12   3
   20        redis_pw                              0.010888                            8   3
   21        orth1                                 0.002690                            8   3
   22        lincom                                0.002430                            4   3
   23      redis_pw_over_bands                   0.000000                              1   2
   24      set_dd_paw                            4.510518                             12   2
   25        set_rsgf_all                          0.000006                           12   3
   26      eddav                                33.038728                             15   2
   27        phase                                 0.399603                           60   3
   28        redis_proj                            0.083970                         2748   3
   29        redis_pw                              0.506999                         2181   3
   30        w1_copy                               0.110010                         2241   3
   31        fftwav_mpi                            1.785937                          747   3
   32          fftwav                                1.784671                        747   4
   33            fft3d                                 1.154290                      747   5
   34        eccp                                  0.127017                          180   3
   35        truncate_high_frequency_w1            0.000205                          927   3
   36        setup_precond                         0.041190                          180   3
   37        hamiltmu                             17.348082                          747   3
   38          vhamil                                1.230075                        747   4
   39          overl1                                0.060493                        747   4
   40          vnlac0                               14.613162                        747   4
   41            gemm                                 12.419558                    17928   5
   42            work_mul_crexp                        2.141651                    17928   5
   43          kinhamil                              1.340585                        747   4
   44            fftext_mpi                            1.294915                      747   5
   45              fft3d_mpi                             1.169025                    747   6
   46                fft3d                                 1.167820                  747   7
   47        overl                                 0.022190                         1314   3
   48        orth1                                 0.651833                         2241   3
   49        apply_precond                         0.041560                          567   3
   50        w1_projall                           10.396235                          567   3
   51          proj1                                10.394769                        567   4
   52        pdssyex_zheevx                        0.096546                           60   3
   53        lincom                                0.053975                           60   3
   54      set_charge                            0.357479                             10   2
   55        soft_charge                           0.229570                           10   3
   56          fftwav_mpi                            0.151884                         80   4
   57            fftwav                                0.151815                       80   5
   58              fft3d                                 0.119573                     80   6
   59          pw_charge                             0.032722                         80   4
   60          fft3d_mpi                             0.014090                         10   4
   61            fftbas_plan_mpi                       0.008094                       10   5
   62              dfftw_execute                         0.002959                     30   6
   63              map_backward                          0.004814                     20   6
   64                map_gather                            0.001849                   20   7
   65                map_scatter                           0.000294                   20   7
   66        depsum                                0.003475                           10   3
   67        fft3d_mpi                             0.010492                           10   3
   68          fftbas_plan_mpi                       0.010020                         10   4
   69            dfftw_execute                         0.004124                       30   5
   70            map_backward                          0.005524                       20   5
   71              map_gather                            0.001182                     10   6
   72              map_scatter                           0.001292                     10   6
   73      brmix                                 0.017224                             10   2
   74        brpre                                 0.000291                           10   3
   75        setg0                                 0.006961                           11   3
   76        broyd                                 0.005476                           10   3
   77          brsav                                 0.000203                         96   4
   78          brget                                 0.000644                        309   4
   79      force_and_stress                      3.098808                              1   2
   80        set_charge                            0.035039                            1   3
   81          soft_charge                           0.022303                          1   4
   82            fftwav_mpi                            0.015236                        8   5
   83              fftwav                                0.015232                      8   6
   84                fft3d                                 0.012471                    8   7
   85            pw_charge                             0.002259                        8   5
   86            fft3d_mpi                             0.001334                        1   5
   87              fftbas_plan_mpi                       0.000750                      1   6
   88                dfftw_execute                         0.000292                    3   7
   89                map_backward                          0.000423                    2   7
   90                  map_gather                            0.000182                  2   8
   91                  map_scatter                           0.000027                  2   8
   92          depsum                                0.000299                          1   4
   93          fft3d_mpi                             0.001089                          1   4
   94            fftbas_plan_mpi                       0.001040                        1   5
   95              dfftw_execute                         0.000419                      3   6
   96              map_backward                          0.000582                      2   6
   97                map_gather                            0.000121                    1   7
   98                map_scatter                           0.000130                    1   7
   99        forloc                                0.008526                            1   3
  100        fornl                                 0.468702                            1   3
  101          phase                                 0.027099                          4   4
  102        fordep                                0.006416                            1   3
  103          setdij_                               0.006322                          6   4
  104        setdij_                               0.020986                           20   3
  105        set_dd_paw                            0.373993                            1   3
  106          set_rsgf_all                          0.000000                          1   4
  107        strkin                                0.001463                            1   3
  108        strelo                                0.004978                            1   3
  109        strenl                                2.102630                            1   3
  110          spher                                 0.585085                         19   4
  111          phase                                 0.271971                         36   4
  112          proj1                                 1.240831                        108   4
  113        fft3d_mpi                             0.011083                           11   3
  114          fftbas_plan_mpi                       0.010479                         11   4
  115            dfftw_execute                         0.004730                       33   5
  116            map_forward                           0.002422                       10   5
  117              map_gather                            0.000715                      5   6
  118              map_scatter                           0.000635                      5   6
  119            map_backward                          0.002940                       12   5
  120              map_gather                            0.000769                      6   6
  121              map_scatter                           0.000780                      6   6
  122        forhar                                0.024406                            2   3
  123        strehar                               0.004314                            1   3
  124        chggra                                0.005973                            1   3
  125          fft3d_mpi                             0.003022                          3   4
  126            fftbas_plan_mpi                       0.002874                        3   5
  127              dfftw_execute                         0.001237                      9   6
  128              map_forward                           0.001115                      4   6
  129                map_gather                            0.000394                    2   7
  130                map_scatter                           0.000272                    2   7
  131              map_backward                          0.000398                      2   6
  132                map_gather                            0.000089                    1   7
  133                map_scatter                           0.000127                    1   7
  134        brmix                                 0.002569                            1   3
  135          brpre                                 0.000029                          1   4
  136          setg0                                 0.000693                          1   4
  137          broyd                                 0.001211                          1   4
  138            brsav                                 0.000039                       16   5
  139            brget                                 0.000122                       59   5
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 gemm                                   12.419558       17928
 proj1                                  11.834900         687
 total_time                              5.107130           1
 set_dd_paw                              4.884505          13
 fft3d                                   2.454154        1582
 work_mul_crexp                          2.141651       17928
 eddav                                   1.373377          15
 vhamil                                  1.230075         747
 phase                                   0.728708         105
 fftwav                                  0.665385         835
 orth1                                   0.654523        2249
 spher                                   0.625497          20
 redis_pw                                0.517887        2189
 fornl                                   0.441603           1
 eccp                                    0.127017         180
 fftext_mpi                              0.125890         747
 set_charge                              0.125291          11
 w1_copy                                 0.110010        2241
 hamiltmu                                0.103768         747
 pdssyex_zheevx                          0.096546          60
 redis_proj                              0.085529        2760
 dfftw_execute                           0.078897         585
 overl1                                  0.060493         747
 lincom                                  0.056405          64
 vnlac0                                  0.051953         747
 kinhamil                                0.045669         747
 setdij_                                 0.043622          39
 apply_precond                           0.041560         567
 setup_precond                           0.041190         180
 pw_charge                               0.034981          88
 soft_charge                             0.034348          11
 force_and_stress                        0.027730           1
 map_gather                              0.027557         218
 fft3d_mpi                               0.025805         942
 map_scatter                             0.024808         218
 forhar                                  0.024406           2
 map_backward                            0.023271         202
 overl                                   0.022334        1318
 map_forward                             0.022071         188
 forloc                                  0.008526           1
 setg0                                   0.007654          12
 fftbas_plan_mpi                         0.006734         195
 broyd                                   0.005678          11
 brmix                                   0.005131          11
 strelo                                  0.004978           1
 strenl                                  0.004743           1
 strehar                                 0.004314           1
 depsum                                  0.003774          11
 chggra                                  0.002951           1
 brgrid                                  0.001526           1
 w1_projall                              0.001466         567
 strkin                                  0.001463           1
 fftwav_mpi                              0.001338         835
 orthch                                  0.000831           1
 brget                                   0.000767         368
 brpre                                   0.000320          11
 brsav                                   0.000242         112
 truncate_high_frequency_w1              0.000205         927
 fordep                                  0.000094           1
 proj                                    0.000064           4
 set_rsgf_all                            0.000006          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
  summed up times    46.6029100418091     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             46.602910           1
 eddav                                  33.038728          15
 hamiltmu                               17.348082         747
 vnlac0                                 14.613162         747
 gemm                                   12.419558       17928
 proj1                                  11.834900         687
 w1_projall                             10.396235         567
 set_dd_paw                              4.884511          13
 force_and_stress                        3.098808           1
 fft3d                                   2.454154        1582
 work_mul_crexp                          2.141651       17928
 strenl                                  2.102630           1
 fftwav_mpi                              1.953057         835
 fftwav                                  1.951718         835
 fft3d_mpi                               1.376964         942
 kinhamil                                1.340585         747
 fftext_mpi                              1.294915         747
 vhamil                                  1.230075         747
 phase                                   0.728708         105
 orth1                                   0.654523        2249
 spher                                   0.625497          20
 redis_pw                                0.517887        2189
 fornl                                   0.468702           1
 set_charge                              0.392518          11
 soft_charge                             0.251873          11
 proj                                    0.199365           4
 fftbas_plan_mpi                         0.183338         195
 eccp                                    0.127017         180
 w1_copy                                 0.110010        2241
 pdssyex_zheevx                          0.096546          60
 redis_proj                              0.085529        2760
 dfftw_execute                           0.078897         585
 overl1                                  0.060493         747
 lincom                                  0.056405          64
 map_forward                             0.048951         188
 map_backward                            0.048756         202
 setdij_                                 0.043622          39
 apply_precond                           0.041560         567
 setup_precond                           0.041190         180
 pw_charge                               0.034981          88
 map_gather                              0.027557         218
 map_scatter                             0.024808         218
 forhar                                  0.024406           2
 overl                                   0.022334        1318
 brmix                                   0.019793          11
 orthch                                  0.018542           1
 forloc                                  0.008526           1
 setg0                                   0.007654          12
 broyd                                   0.006687          11
 fordep                                  0.006416           1
 chggra                                  0.005973           1
 strelo                                  0.004978           1
 strehar                                 0.004314           1
 depsum                                  0.003774          11
 brgrid                                  0.001526           1
 strkin                                  0.001463           1
 brget                                   0.000767         368
 brpre                                   0.000320          11
 brsav                                   0.000242         112
 truncate_high_frequency_w1              0.000205         927
 set_rsgf_all                            0.000006          13
 redis_pw_over_bands                     0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.016675  0.012781  0.003889  0.003845 seconds
Profiling took   0.028332 seconds
