 vasp.5.4.1 24Jun15 (build Jul 13 2016 16:36:47) complex                        
  
 executed on           IFC91_ompi date 2019.10.16  20:41:29
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE K_sv 06Sep2000                
 POTCAR:    PAW_PBE Sn_d 06Sep2000                
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE K_sv 06Sep2000                
   VRHFIN =K:  3s3p4s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   775.0067 eV,   56.9614 Ry                                         
                                                                                
   TITEL  = PAW_PBE K_sv 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   39.098; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    3.000; RWIGS  =    1.588    wigner-seitz radius (au A)           
   ENMAX  =  259.264; ENMIN  =  194.448 eV                                      
   RCLOC  =    2.005    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  427.853                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.358    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.372    radius for radial grids                                 
   RDEPT  =    2.002    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -3522.0595   2.0000                                         
     2  0  0.50      -353.3851   2.0000                                         
     2  1  1.50      -280.0935   6.0000                                         
     3  0  0.50       -35.3419   2.0000                                         
     4  0  0.50        -2.3190   1.0000                                         
     3  1  1.50       -18.8125   6.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -35.3418873     23  2.300                                             
     0     -2.3190215     23  2.300                                             
     1    -18.8124623     23  2.300                                             
     1    -20.4087390     23  2.300                                             
     2     -1.3605826     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
 
 POTCAR:    PAW_PBE Sn_d 06Sep2000                
   VRHFIN =Sn: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =  1893.1092 eV,  139.1396 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sn_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.300    partial core radius                                     
   POMASS =  118.710; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.960; RWIGS  =    1.566    wigner-seitz radius (au A)           
   ENMAX  =  241.083; ENMIN  =  180.812 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  439.825                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.560    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.659    radius for radial grids                                 
   RDEPT  =    2.046    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -29007.2859   2.0000                                         
     2  0  0.50     -4378.8056   2.0000                                         
     2  1  1.50     -3930.4293   6.0000                                         
     3  0  0.50      -845.0264   2.0000                                         
     3  1  1.50      -698.5725   6.0000                                         
     3  2  2.50      -473.2839  10.0000                                         
     4  0  0.50      -133.9036   2.0000                                         
     4  1  1.50       -89.6752   6.0000                                         
     4  2  2.50       -25.8375  10.0000                                         
     5  0  0.50       -10.5484   2.0000                                         
     5  1  0.50        -3.6940   2.0000                                         
     4  3  2.50        -2.7416   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -25.8374624     23  2.500                                             
     2     -5.4423304     23  2.500                                             
     0    -10.5483727     23  2.500                                             
     0     13.6058260     23  2.500                                             
     1     -3.6939829     23  2.500                                             
     1      1.9821976     23  2.500                                             
     3     -1.3605826      7  2.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 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                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  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=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry 
 Optimized for a Real-space Cutoff    1.32 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    11.539    11.234    0.52E-04    0.40E-04    0.14E-07
   0      9    11.539    12.505    0.97E-04    0.77E-04    0.27E-07
   1      9    11.539   167.359    0.18E-03    0.11E-02    0.48E-06
   1      9    11.539   168.875    0.18E-03    0.11E-02    0.48E-06
   2      8    11.539     3.435    0.16E-03    0.11E-03    0.38E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 11.64, 23.28] = [ 37.95,151.78] Ry 
 Optimized for a Real-space Cutoff    1.36 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    11.641     5.880    0.49E-04    0.15E-04    0.99E-07
   2      9    11.641     7.804    0.17E-03    0.18E-03    0.15E-06
   0      9    11.641    20.557    0.10E-03    0.34E-04    0.76E-07
   0      9    11.641     9.400    0.13E-03    0.43E-04    0.95E-07
   1      9    11.641    94.178    0.25E-03    0.19E-03    0.20E-06
   1      9    11.641    56.401    0.24E-03    0.18E-03    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry 
 Optimized for a Real-space Cutoff    1.14 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.635    20.381    0.10E-03    0.33E-03    0.24E-06
   0      8    11.635    15.268    0.11E-03    0.35E-03    0.26E-06
   1      7    11.635     5.964    0.24E-03    0.31E-03    0.30E-06
   1      7    11.635     5.382    0.22E-03    0.25E-03    0.26E-06
  PAW_PBE K_sv 06Sep2000                :
 energy of atom  1       EATOM= -775.0067
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE Sn_d 06Sep2000                :
 energy of atom  2       EATOM=-1893.1092
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: K4 Sn4 O6                               
  positions in direct lattice
  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  0.482  0.500  0.000-   8 3.47   7 3.62   6 3.62   5 3.62   6 3.76   7 3.76   5 3.76
   2  0.018  0.018  0.018-   7 3.47   6 3.62   5 3.62   8 3.62   6 3.76   8 3.76   5 3.76
   3  0.000  0.482  0.500-   6 3.47   7 3.62   8 3.62   5 3.62   8 3.76   5 3.76   7 3.76
   4  0.500  0.000  0.482-   5 3.47   7 3.62   6 3.62   8 3.62   8 3.76   7 3.76   6 3.76
   5  0.500  0.000  0.012-   9 2.09  12 2.09  14 2.09   4 3.47   2 3.62   3 3.62   1 3.62   1 3.76
                             2 3.76   3 3.76
   6  0.000  0.012  0.500-   9 2.09  11 2.09  13 2.09   3 3.47   1 3.62   2 3.62   4 3.62   2 3.76
                             4 3.76   1 3.76
   7  0.488  0.488  0.488-  10 2.09  14 2.09  13 2.09   2 3.47   4 3.62   1 3.62   3 3.62   4 3.76
                             1 3.76   3 3.76
   8  0.012  0.500  0.000-  10 2.09  11 2.09  12 2.09   1 3.47   2 3.62   3 3.62   4 3.62   3 3.76
                             4 3.76   2 3.76
   9  0.750  0.979  0.229-   5 2.09   6 2.09
  10  0.250  0.521  0.271-   7 2.09   8 2.09
  11  0.979  0.229  0.750-   6 2.09   8 2.09
  12  0.229  0.750  0.979-   5 2.09   8 2.09
  13  0.271  0.250  0.521-   6 2.09   7 2.09
  14  0.521  0.271  0.250-   5 2.09   7 2.09
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: pymatgen v1.1 with grid density = 11 / a

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
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     14
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 175616
   max r-space proj   IRMAX =   6082   max aug-charges    IRDMAX=  26684
   dimension x,y,z NGX =    56 NGY =   56 NGZ =   56
   dimension x,y,z NGXF=   112 NGYF=  112 NGZF=  112
   support grid    NGXF=   112 NGYF=  112 NGZF=  112
   ions per type =               4   4   6
 NGX,Y,Z   is equivalent  to a cutoff of  12.63, 12.63, 12.63 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.25, 25.25, 25.25 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    55 NGY =   55 NGZ =   55
 SYSTEM =  unknown system                          
 POSCAR =  K4 Sn4 O6                               

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  13.71 13.71 13.71*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.7E-03   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.7E-02   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   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    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=  -0.124E-26a.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 =  39.10118.71 16.00
  Ionic Valenz
   ZVAL   =   9.00 14.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     128.0000    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  =   0.05  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 =  0.22E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.04       148.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.220891  2.307149 20.280495  1.490574
  Thomas-Fermi vector in A             =   2.356092
 
 Write flags
   LWAVE  =      T    write 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 =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 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           16
 real space projection 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  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :      308.61
      direct lattice vectors                 reciprocal lattice vectors
    -4.257108000  4.257108000  4.257108000     0.000000000  0.117450626  0.117450626
     4.257108000 -4.257108000  4.257108000     0.117450626  0.000000000  0.117450626
     4.257108000  4.257108000 -4.257108000     0.117450626  0.117450626  0.000000000

  length of vectors
     7.373527349  7.373527349  7.373527349     0.166100268  0.166100268  0.166100268


 
 k-points in units of 2pi/SCALE and weight: pymatgen v1.1 with grid density = 11 / a
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: pymatgen v1.1 with grid density = 11 / a
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.48190000  0.50000000  0.00000000
   0.01810000  0.01810000  0.01810000
   0.00000000  0.48190000  0.50000000
   0.50000000  0.00000000  0.48190000
   0.50000000  0.00000000  0.01162300
   0.00000000  0.01162300  0.50000000
   0.48837700  0.48837700  0.48837700
   0.01162300  0.50000000  0.00000000
   0.75000000  0.97927300  0.22927300
   0.25000000  0.52072700  0.27072700
   0.97927300  0.22927300  0.75000000
   0.22927300  0.75000000  0.97927300
   0.27072700  0.25000000  0.52072700
   0.52072700  0.27072700  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.07705365 -0.07705365  4.18005435
   0.07705365  0.07705365  0.07705365
   4.18005435  0.07705365 -0.07705365
  -0.07705365  4.18005435  0.07705365
  -2.07907363  2.17803437  2.07907363
   2.17803437  2.07907363 -2.07907363
   2.07907363  2.07907363  2.07907363
   2.07907363 -2.07907363  2.17803437
   1.95207984  0.00000000  6.38566200
   2.30502816 -0.00000000  2.12855400
   0.00000000  6.38566200  1.95207984
   6.38566200  1.95207984  0.00000000
   2.12855400  2.30502816 -0.00000000
  -0.00000000  2.12855400  2.30502816
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    8391

 maximum and minimum number of plane-waves per node :      1052     1045

 maximum number of plane-waves:      8391
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   13   IZMAX=   13
   IXMIN=  -13   IYMIN=  -13   IZMIN=  -13

 NGX is ok and might be reduce to  54
 NGY is ok and might be reduce to  54
 NGZ is ok and might be reduce to  54

 real space projection operators:
  total allocation   :       6760.72 KBytes
  max/ min on nodes  :        858.08        836.23


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node    41783. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       2478. kBytes
   fftplans  :       2307. kBytes
   grid      :       6248. kBytes
   one-center:         62. kBytes
   wavefun   :        688. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 27   NGY = 27   NGZ = 27
  (NGX  =112   NGY  =112   NGZ  =112)
  gives a total of  19683 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator          771
 Maximum index for augmentation-charges         1307 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.262
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0280: real time    0.0281


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


    POTLOK:  cpu time    1.2052: real time    1.2058
    SETDIJ:  cpu time    0.0701: real time    0.0701
     EDDAV:  cpu time    8.3506: real time    8.3550
       DOS:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    9.6332: real time    9.6486

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1834380E+04  (-0.1181066E+05)
 number of electron     128.0000001 magnetization       0.0000000
 augmentation part        3.8545471 magnetization       0.1841856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =       -70.88628248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.88192777
  PAW double counting   =    144485.92330153  -144500.43288675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7435.56777211
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1834.38030086 eV

  energy without entropy =    -1834.38030086  energy(sigma->0) =    -1834.38030086


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




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


     EDDAV:  cpu time    6.4984: real time    6.5020
       DOS:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    6.5632: real time    6.5691

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3363625E+04  (-0.3160248E+04)
 number of electron     128.0000001 magnetization       0.0000000
 augmentation part        3.8545471 magnetization       0.1841856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =       -70.88628248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.88192777
  PAW double counting   =    144485.92330153  -144500.43288675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10799.19240291
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5198.00493167 eV

  energy without entropy =    -5198.00493167  energy(sigma->0) =    -5198.00493167


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




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


     EDDAV:  cpu time    8.1072: real time    8.1116
       DOS:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time    8.1481: real time    8.1554

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.9759347E+03  (-0.9113089E+03)
 number of electron     128.0000001 magnetization       0.0000000
 augmentation part        3.8545471 magnetization       0.1841856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =       -70.88628248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.88192777
  PAW double counting   =    144485.92330153  -144500.43288675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11775.12708918
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6173.93961793 eV

  energy without entropy =    -6173.93961793  energy(sigma->0) =    -6173.93961793


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




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


     EDDAV:  cpu time    8.2602: real time    8.2644
       DOS:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    8.2868: real time    8.2985

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2388952E+03  (-0.2338204E+03)
 number of electron     128.0000001 magnetization       0.0000000
 augmentation part        3.8545471 magnetization       0.1841856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =       -70.88628248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.88192777
  PAW double counting   =    144485.92330153  -144500.43288675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -12014.02226495
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6412.83479370 eV

  energy without entropy =    -6412.83479370  energy(sigma->0) =    -6412.83479370


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




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


     EDDAV:  cpu time    9.1315: real time    9.1360
       DOS:  cpu time    0.0142: real time    0.0142
    CHARGE:  cpu time    0.3183: real time    0.3185
    MIXING:  cpu time    0.0501: real time    0.0502
    --------------------------------------------
      LOOP:  cpu time    9.5343: real time    9.5410

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1700587E+02  (-0.1634945E+02)
 number of electron     128.0000004 magnetization      -0.2721151
 augmentation part       18.1513900 magnetization       0.1676769

 Broyden mixing:
  rms(total) = 0.11536E+04    rms(broyden)= 0.11536E+04
  rms(prec ) = 0.11550E+04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =       -70.88628248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       341.88192777
  PAW double counting   =    144485.92330153  -144500.43288675
  entropy T*S    EENTRO =        -0.01748435
  eigenvalues    EBANDS =    -12031.01064813
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6429.84066124 eV

  energy without entropy =    -6429.82317689  energy(sigma->0) =    -6429.83191906


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




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


    POTLOK:  cpu time    1.1101: real time    1.1107
    SETDIJ:  cpu time    0.0777: real time    0.0777
     EDDAV:  cpu time    8.0213: real time    8.0253
       DOS:  cpu time    0.0084: real time    0.0084
    CHARGE:  cpu time    0.3275: real time    0.3276
    MIXING:  cpu time    0.0495: real time    0.0495
    --------------------------------------------
      LOOP:  cpu time    9.6073: real time    9.6147

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.5093963E+04  (-0.8193689E+03)
 number of electron     128.0000015 magnetization      -0.1141402
 augmentation part       44.8863137 magnetization       0.1016014

 Broyden mixing:
  rms(total) = 0.52551E+03    rms(broyden)= 0.52550E+03
  rms(prec ) = 0.52606E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -1813.19219643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       437.36468312
  PAW double counting   = 101636912.02233356******************
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5084.64194807
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1335.87782136 eV

  energy without entropy =    -1335.87782136  energy(sigma->0) =    -1335.87782136


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




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


    POTLOK:  cpu time    1.1084: real time    1.1090
    SETDIJ:  cpu time    0.0785: real time    0.0785
     EDDAV:  cpu time    6.9496: real time    6.9532
       DOS:  cpu time    0.0122: real time    0.0122
    CHARGE:  cpu time    0.3658: real time    0.3660
    MIXING:  cpu time    0.0600: real time    0.0601
    --------------------------------------------
      LOOP:  cpu time    8.5846: real time    8.5924

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.6131643E+03  (-0.1633324E+03)
 number of electron     128.0000014 magnetization      -0.0897981
 augmentation part       41.0065113 magnetization       0.0056753

 Broyden mixing:
  rms(total) = 0.36204E+03    rms(broyden)= 0.36203E+03
  rms(prec ) = 0.36243E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  0.5639  0.5639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -2495.82220245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.99604169
  PAW double counting   =  54965765.28227944-54965994.61214447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3814.25890643
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -722.71352103 eV

  energy without entropy =     -722.71352103  energy(sigma->0) =     -722.71352103


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




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


    POTLOK:  cpu time    1.3121: real time    1.3132
    SETDIJ:  cpu time    0.0782: real time    0.0783
     EDDAV:  cpu time    8.2917: real time    8.2970
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.3536: real time    0.3538
    MIXING:  cpu time    0.0715: real time    0.0715
    --------------------------------------------
      LOOP:  cpu time   10.1225: real time   10.1383

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1633141E+03  (-0.2300511E+02)
 number of electron     128.0000012 magnetization      -0.0826444
 augmentation part       39.2198274 magnetization      -0.0920940

 Broyden mixing:
  rms(total) = 0.30832E+03    rms(broyden)= 0.30832E+03
  rms(prec ) = 0.30867E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4578
  0.4790  0.4790  0.4155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -2744.94675080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       481.73087761
  PAW double counting   =  40847252.09412213-40847478.63648771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3414.34255750
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.39938508 eV

  energy without entropy =     -559.39938508  energy(sigma->0) =     -559.39938508


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




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


    POTLOK:  cpu time    1.6032: real time    1.6041
    SETDIJ:  cpu time    0.0796: real time    0.0796
     EDDAV:  cpu time    8.7626: real time    8.7681
       DOS:  cpu time    0.0071: real time    0.0071
    CHARGE:  cpu time    0.3720: real time    0.3722
    MIXING:  cpu time    0.0515: real time    0.0515
    --------------------------------------------
      LOOP:  cpu time   10.8904: real time   10.8999

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.6636606E+02  (-0.1613313E+01)
 number of electron     128.0000012 magnetization      -0.0320914
 augmentation part       39.0650295 magnetization      -0.0342727

 Broyden mixing:
  rms(total) = 0.28699E+03    rms(broyden)= 0.28699E+03
  rms(prec ) = 0.28732E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0076
  1.3576  1.3576  0.6575  0.6575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -2841.77674557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       484.61547140
  PAW double counting   =  35397195.31844445-35397418.12632209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3257.76558874
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -493.03332937 eV

  energy without entropy =     -493.03332937  energy(sigma->0) =     -493.03332937


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




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


    POTLOK:  cpu time    1.1069: real time    1.1075
    SETDIJ:  cpu time    0.0756: real time    0.0757
     EDDAV:  cpu time    7.0745: real time    7.0784
       DOS:  cpu time    0.0074: real time    0.0074
    CHARGE:  cpu time    0.3249: real time    0.3251
    MIXING:  cpu time    0.0535: real time    0.0535
    --------------------------------------------
      LOOP:  cpu time    8.6541: real time    8.7215

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3733815E+03  (-0.3741961E+02)
 number of electron     128.0000011 magnetization      -0.0114387
 augmentation part       39.1119007 magnetization      -0.0150616

 Broyden mixing:
  rms(total) = 0.11484E+03    rms(broyden)= 0.11484E+03
  rms(prec ) = 0.11497E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1484
  1.7457  1.7457  0.8239  0.8239  0.6029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -3802.09624923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       518.37767281
  PAW double counting   =   6142438.17108142 -6142622.38250007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1996.42328830
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.65187219 eV

  energy without entropy =     -119.65187219  energy(sigma->0) =     -119.65187219


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




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


    POTLOK:  cpu time    1.1021: real time    1.1152
    SETDIJ:  cpu time    0.0775: real time    0.0775
     EDDAV:  cpu time    8.0606: real time    8.0648
       DOS:  cpu time    0.0090: real time    0.0090
    CHARGE:  cpu time    0.3416: real time    0.3418
    MIXING:  cpu time    0.0842: real time    0.0842
    --------------------------------------------
      LOOP:  cpu time    9.6843: real time    9.7096

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.5019268E+02  (-0.1018213E+02)
 number of electron     128.0000012 magnetization      -0.0051329
 augmentation part       39.1391447 magnetization       0.0041793

 Broyden mixing:
  rms(total) = 0.44024E+02    rms(broyden)= 0.44024E+02
  rms(prec ) = 0.44053E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1360
  1.9160  1.9160  0.9126  0.9126  0.5796  0.5796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4250.61695751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       534.33831739
  PAW double counting   =    926902.07620092  -927070.93544317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1529.02272127
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.45919245 eV

  energy without entropy =      -69.45919245  energy(sigma->0) =      -69.45919245


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




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


    POTLOK:  cpu time    1.1121: real time    1.1127
    SETDIJ:  cpu time    0.0745: real time    0.0745
     EDDAV:  cpu time    7.7852: real time    7.7905
       DOS:  cpu time    0.0080: real time    0.0080
    CHARGE:  cpu time    0.3284: real time    0.3285
    MIXING:  cpu time    0.0721: real time    0.0721
    --------------------------------------------
      LOOP:  cpu time    9.3926: real time    9.4016

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1865640E+01  (-0.9641172E+00)
 number of electron     128.0000012 magnetization      -0.0002678
 augmentation part       38.9677451 magnetization      -0.0023238

 Broyden mixing:
  rms(total) = 0.25360E+02    rms(broyden)= 0.25360E+02
  rms(prec ) = 0.25373E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1474
  1.9423  1.9423  1.0996  1.0996  0.6825  0.6825  0.5829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4360.03755831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       538.47855651
  PAW double counting   =    270436.12294789  -270597.18650808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1429.67240187
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.59355268 eV

  energy without entropy =      -67.59355268  energy(sigma->0) =      -67.59355268


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




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


    POTLOK:  cpu time    1.1134: real time    1.1142
    SETDIJ:  cpu time    0.0792: real time    0.0792
     EDDAV:  cpu time    7.7286: real time    7.7323
       DOS:  cpu time    0.0080: real time    0.0080
    CHARGE:  cpu time    0.3162: real time    0.3164
    MIXING:  cpu time    0.0734: real time    0.0734
    --------------------------------------------
      LOOP:  cpu time    9.3325: real time    9.3402

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.4437049E-01  (-0.2450618E+00)
 number of electron     128.0000012 magnetization       0.0007044
 augmentation part       39.2283554 magnetization       0.0023643

 Broyden mixing:
  rms(total) = 0.13653E+02    rms(broyden)= 0.13653E+02
  rms(prec ) = 0.13659E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3953
  2.9411  1.9976  1.9976  1.0440  1.0440  0.8831  0.6276  0.6276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4432.65694087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.51204168
  PAW double counting   =     34476.49157824   -34629.49645839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1368.10081403
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.54918218 eV

  energy without entropy =      -67.54918218  energy(sigma->0) =      -67.54918218


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




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


    POTLOK:  cpu time    1.1209: real time    1.1215
    SETDIJ:  cpu time    0.0791: real time    0.0791
     EDDAV:  cpu time    7.8641: real time    7.8679
       DOS:  cpu time    0.0084: real time    0.0084
    CHARGE:  cpu time    0.2999: real time    0.3001
    MIXING:  cpu time    0.0781: real time    0.0782
    --------------------------------------------
      LOOP:  cpu time    9.4637: real time    9.4709

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1696834E+00  (-0.1089488E+00)
 number of electron     128.0000012 magnetization       0.0001605
 augmentation part       39.2058756 magnetization       0.0008044

 Broyden mixing:
  rms(total) = 0.34365E+01    rms(broyden)= 0.34365E+01
  rms(prec ) = 0.34408E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3057
  2.9979  1.8764  1.8764  1.0958  1.0958  0.8363  0.7096  0.6316  0.6316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4427.11095141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.72634437
  PAW double counting   =     10556.87325000   -10702.49206640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1381.41685335
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.71886561 eV

  energy without entropy =      -67.71886561  energy(sigma->0) =      -67.71886561


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




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


    POTLOK:  cpu time    1.1073: real time    1.1079
    SETDIJ:  cpu time    0.0735: real time    0.0735
     EDDAV:  cpu time    8.4177: real time    8.4220
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.3385: real time    0.3386
    MIXING:  cpu time    0.0950: real time    0.0950
    --------------------------------------------
      LOOP:  cpu time   10.0446: real time   10.0531

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6539413E-01  (-0.3488875E-01)
 number of electron     128.0000012 magnetization       0.0001124
 augmentation part       39.2502701 magnetization       0.0014481

 Broyden mixing:
  rms(total) = 0.13069E+01    rms(broyden)= 0.13069E+01
  rms(prec ) = 0.13244E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3022
  2.9068  1.8331  1.5878  1.5878  1.3543  0.8910  0.8910  0.7214  0.6321  0.6172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4417.33894592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.19489491
  PAW double counting   =     12349.31512955   -12495.72755955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1389.92918991
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.78425973 eV

  energy without entropy =      -67.78425973  energy(sigma->0) =      -67.78425973


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0994: real time    1.1000
    SETDIJ:  cpu time    0.0776: real time    0.0776
     EDDAV:  cpu time    7.4917: real time    7.4953
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.3223: real time    0.3225
    MIXING:  cpu time    0.0798: real time    0.0798
    --------------------------------------------
      LOOP:  cpu time    9.0874: real time    9.0946

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.5698854E-01  (-0.1405134E-01)
 number of electron     128.0000012 magnetization       0.0000190
 augmentation part       39.2347652 magnetization       0.0018150

 Broyden mixing:
  rms(total) = 0.57842E+00    rms(broyden)= 0.57842E+00
  rms(prec ) = 0.58268E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3659
  2.9101  2.1369  2.1369  2.0097  1.2236  0.9376  0.9376  0.8312  0.6229  0.6229
  0.6555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4431.88653384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.70439934
  PAW double counting   =     12121.03400133   -12268.85173941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1374.42880980
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.72727120 eV

  energy without entropy =      -67.72727120  energy(sigma->0) =      -67.72727120


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    1.0964: real time    1.0970
    SETDIJ:  cpu time    0.0807: real time    0.0808
     EDDAV:  cpu time    7.8341: real time    7.8378
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    0.3400: real time    0.3401
    MIXING:  cpu time    0.0865: real time    0.0865
    --------------------------------------------
      LOOP:  cpu time    9.4512: real time    9.4585

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2629956E-02  (-0.7195465E-02)
 number of electron     128.0000012 magnetization      -0.0000014
 augmentation part       39.2144083 magnetization      -0.0002442

 Broyden mixing:
  rms(total) = 0.46722E+00    rms(broyden)= 0.46722E+00
  rms(prec ) = 0.47278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2968
  2.9049  1.9311  1.9311  1.8948  1.3670  1.0470  1.0470  0.8533  0.7089  0.6093
  0.6336  0.6336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4440.35001602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.98845928
  PAW double counting   =     12720.65429250   -12868.94605036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1365.77799774
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.72990115 eV

  energy without entropy =      -67.72990115  energy(sigma->0) =      -67.72990115


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    1.1849: real time    1.1856
    SETDIJ:  cpu time    0.0921: real time    0.0922
     EDDAV:  cpu time    7.4382: real time    7.4421
       DOS:  cpu time    0.0079: real time    0.0079
    CHARGE:  cpu time    0.3641: real time    0.3643
    MIXING:  cpu time    0.0885: real time    0.0886
    --------------------------------------------
      LOOP:  cpu time    9.1850: real time    9.1923

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5346561E-02  (-0.1943174E-02)
 number of electron     128.0000012 magnetization       0.0000065
 augmentation part       39.2233051 magnetization      -0.0004277

 Broyden mixing:
  rms(total) = 0.88593E-01    rms(broyden)= 0.88592E-01
  rms(prec ) = 0.91242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3119
  2.8686  2.1708  2.1708  1.6295  1.6295  1.1081  1.1081  0.8613  0.8087  0.8087
  0.6222  0.6222  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4435.81558517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.80185755
  PAW double counting   =     13102.98213888   -13250.71191995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1370.68245708
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.72455459 eV

  energy without entropy =      -67.72455459  energy(sigma->0) =      -67.72455459


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    1.5378: real time    1.5388
    SETDIJ:  cpu time    0.0763: real time    0.0763
     EDDAV:  cpu time    6.2301: real time    6.2342
       DOS:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    7.8590: real time    7.8671

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1639927E-04  (-0.4425724E-03)
 number of electron     128.0000012 magnetization       0.0000065
 augmentation part       39.2233051 magnetization      -0.0004277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       419.09201035
  Ewald energy   TEWEN  =     -8340.98623504
  -Hartree energ DENC   =     -4434.95690821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.76240928
  PAW double counting   =     13065.43345796   -13212.88238000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1371.78256120
  atomic energy  EATOM  =     13266.59563587
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.72457099 eV

  energy without entropy =      -67.72457099  energy(sigma->0) =      -67.72457099


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




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0894  0.7215
  (the norm of the test charge is              1.0000)
       1 -34.2421       2 -34.2404       3 -34.2418       4 -34.2417       5-103.4195
       6-103.4182       7-103.4176       8-103.4204       9 -71.6667      10 -71.6697
      11 -71.6674      12 -71.6715      13 -71.6684      14 -71.6764
 
 
 
 E-fermi :   2.5329     XC(G=0):  -8.7349     alpha+bet : -9.3995


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9861      1.00000
      2     -26.9725      1.00000
      3     -26.9723      1.00000
      4     -26.9714      1.00000
      5     -18.2275      1.00000
      6     -18.2275      1.00000
      7     -18.1416      1.00000
      8     -18.1411      1.00000
      9     -18.1406      1.00000
     10     -17.9284      1.00000
     11     -17.9279      1.00000
     12     -17.9275      1.00000
     13     -17.8250      1.00000
     14     -17.8250      1.00000
     15     -17.8241      1.00000
     16     -17.8232      1.00000
     17     -17.8228      1.00000
     18     -17.8061      1.00000
     19     -17.8057      1.00000
     20     -17.8054      1.00000
     21     -17.7685      1.00000
     22     -17.7571      1.00000
     23     -17.7564      1.00000
     24     -17.7557      1.00000
     25     -15.0701      1.00000
     26     -14.2778      1.00000
     27     -14.2770      1.00000
     28     -14.2760      1.00000
     29     -13.8635      1.00000
     30     -13.8624      1.00000
     31     -10.5517      1.00000
     32     -10.5063      1.00000
     33     -10.5062      1.00000
     34     -10.5057      1.00000
     35     -10.4782      1.00000
     36     -10.4782      1.00000
     37     -10.4734      1.00000
     38     -10.4732      1.00000
     39     -10.4732      1.00000
     40     -10.4356      1.00000
     41     -10.4353      1.00000
     42     -10.4352      1.00000
     43      -4.6030      1.00000
     44      -4.6024      1.00000
     45      -4.6016      1.00000
     46      -1.6298      1.00000
     47      -1.3666      1.00000
     48      -1.3652      1.00000
     49      -1.3649      1.00000
     50      -0.2403      1.00000
     51      -0.2401      1.00000
     52      -0.2395      1.00000
     53       0.0925      1.00000
     54       0.3579      1.00000
     55       0.3589      1.00000
     56       0.4457      1.00000
     57       0.4467      1.00000
     58       0.4475      1.00000
     59       0.9689      1.00000
     60       0.9695      1.00000
     61       0.9702      1.00000
     62       2.2732      1.00000
     63       2.2736      1.00000
     64       2.2745      1.00000
     65       4.9193      0.00000
     66       4.9195      0.00000
     67       5.5026      0.00000
     68       5.5029      0.00000
     69       5.5030      0.00000
     70       6.2891      0.00000
     71       7.8914      0.00000
     72       8.0429      0.00000
     73       8.0431      0.00000
     74       8.0433      0.00000
     75       8.6373      0.00000
     76       8.6375      0.00000
     77       9.2087      0.00000
     78       9.2090      0.00000
     79       9.2092      0.00000
     80       9.8389      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9861      1.00000
      2     -26.9725      1.00000
      3     -26.9723      1.00000
      4     -26.9714      1.00000
      5     -18.2276      1.00000
      6     -18.2275      1.00000
      7     -18.1416      1.00000
      8     -18.1412      1.00000
      9     -18.1406      1.00000
     10     -17.9285      1.00000
     11     -17.9280      1.00000
     12     -17.9274      1.00000
     13     -17.8252      1.00000
     14     -17.8251      1.00000
     15     -17.8241      1.00000
     16     -17.8233      1.00000
     17     -17.8227      1.00000
     18     -17.8062      1.00000
     19     -17.8057      1.00000
     20     -17.8053      1.00000
     21     -17.7687      1.00000
     22     -17.7574      1.00000
     23     -17.7565      1.00000
     24     -17.7557      1.00000
     25     -15.0700      1.00000
     26     -14.2778      1.00000
     27     -14.2768      1.00000
     28     -14.2758      1.00000
     29     -13.8634      1.00000
     30     -13.8622      1.00000
     31     -10.5516      1.00000
     32     -10.5062      1.00000
     33     -10.5061      1.00000
     34     -10.5057      1.00000
     35     -10.4782      1.00000
     36     -10.4782      1.00000
     37     -10.4734      1.00000
     38     -10.4732      1.00000
     39     -10.4732      1.00000
     40     -10.4355      1.00000
     41     -10.4353      1.00000
     42     -10.4352      1.00000
     43      -4.6029      1.00000
     44      -4.6021      1.00000
     45      -4.6016      1.00000
     46      -1.6297      1.00000
     47      -1.3666      1.00000
     48      -1.3650      1.00000
     49      -1.3647      1.00000
     50      -0.2401      1.00000
     51      -0.2398      1.00000
     52      -0.2393      1.00000
     53       0.0924      1.00000
     54       0.3578      1.00000
     55       0.3589      1.00000
     56       0.4458      1.00000
     57       0.4470      1.00000
     58       0.4476      1.00000
     59       0.9690      1.00000
     60       0.9695      1.00000
     61       0.9702      1.00000
     62       2.2735      1.00000
     63       2.2741      1.00000
     64       2.2747      1.00000
     65       4.9192      0.00000
     66       4.9195      0.00000
     67       5.5027      0.00000
     68       5.5028      0.00000
     69       5.5029      0.00000
     70       6.2887      0.00000
     71       7.8916      0.00000
     72       8.0428      0.00000
     73       8.0430      0.00000
     74       8.0433      0.00000
     75       8.6373      0.00000
     76       8.6374      0.00000
     77       9.2090      0.00000
     78       9.2093      0.00000
     79       9.2095      0.00000
     80       9.8398      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.776   0.379  -0.001  -0.001   0.000  -0.000  -0.000   0.000
  0.379  -2.310  -0.002  -0.002   0.002  -0.002  -0.002   0.002
 -0.001  -0.002 -16.465  -0.001   0.001 -16.228  -0.001   0.001
 -0.001  -0.002  -0.001 -16.465   0.001  -0.001 -16.228   0.001
  0.000   0.002   0.001   0.001 -16.465   0.001   0.001 -16.228
 -0.000  -0.002 -16.228  -0.001   0.001 -15.988  -0.001   0.001
 -0.000  -0.002  -0.001 -16.228   0.001  -0.001 -15.988   0.001
  0.000   0.002   0.001   0.001 -16.228   0.001   0.001 -15.988
  0.001   0.000   0.000   0.000  -0.002   0.000   0.000  -0.001
 -0.001  -0.000  -0.002  -0.001   0.000  -0.002  -0.001   0.000
 -0.000  -0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
  0.001   0.000   0.000   0.001  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.001   0.001   0.001   0.001   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.776   0.379  -0.001  -0.000   0.000  -0.000  -0.000   0.000
  0.379  -2.310  -0.002  -0.002   0.002  -0.002  -0.002   0.002
 -0.001  -0.002 -16.465  -0.001   0.001 -16.228  -0.001   0.001
 -0.000  -0.002  -0.001 -16.465   0.001  -0.001 -16.228   0.001
  0.000   0.002   0.001   0.001 -16.465   0.001   0.001 -16.228
 -0.000  -0.002 -16.228  -0.001   0.001 -15.988  -0.001   0.001
 -0.000  -0.002  -0.001 -16.228   0.001  -0.001 -15.988   0.001
  0.000   0.002   0.001   0.001 -16.228   0.001   0.001 -15.988
  0.001   0.000   0.001  -0.000  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000  -0.002  -0.000  -0.000  -0.001  -0.000  -0.000
  0.000   0.000   0.001  -0.001  -0.000   0.001  -0.001  -0.000
  0.001   0.000  -0.000   0.002  -0.001  -0.000   0.001  -0.001
  0.000   0.000   0.001   0.000   0.001   0.001   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003  -0.028  -0.027   0.027   0.028   0.028  -0.028  -0.001   0.001  -0.000  -0.001  -0.000
 -0.003   0.298   0.092   0.093  -0.093  -0.075  -0.075   0.075   0.002  -0.002  -0.000   0.002  -0.000
 -0.028   0.092   3.754  -0.156   0.156  -1.760   0.139  -0.138   0.012   0.059  -0.028   0.004   0.012
 -0.027   0.093  -0.156   3.753   0.157   0.139  -1.759  -0.139   0.004  -0.012   0.003  -0.059  -0.031
  0.027  -0.093   0.156   0.157   3.752  -0.138  -0.139  -1.758   0.059   0.004  -0.025  -0.012  -0.018
  0.028  -0.075  -1.760   0.139  -0.138   1.776  -0.122   0.121  -0.012  -0.049   0.022  -0.003  -0.013
  0.028  -0.075   0.139  -1.759  -0.139  -0.122   1.775   0.122  -0.004   0.012   0.000   0.049   0.026
 -0.028   0.075  -0.138  -0.139  -1.758   0.121   0.122   1.773  -0.049  -0.003   0.023   0.012   0.013
 -0.001   0.002   0.012   0.004   0.059  -0.012  -0.004  -0.049   0.009  -0.000  -0.000   0.000   0.001
  0.001  -0.002   0.059  -0.012   0.004  -0.049   0.012  -0.003  -0.000   0.009   0.001  -0.000   0.001
 -0.000  -0.000  -0.028   0.003  -0.025   0.022   0.000   0.023  -0.000   0.001   0.005   0.001   0.000
 -0.001   0.002   0.004  -0.059  -0.012  -0.003   0.049   0.012   0.000  -0.000   0.001   0.009  -0.000
 -0.000  -0.000   0.012  -0.031  -0.018  -0.013   0.026   0.013   0.001   0.001   0.000  -0.000   0.005
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        1.958   5.585   0.029   7.572
  2        1.958   5.585   0.029   7.572
  3        1.958   5.585   0.029   7.572
  4        1.958   5.585   0.029   7.572
  5        1.201   0.932  10.114  12.246
  6        1.201   0.932  10.113  12.245
  7        1.201   0.932  10.113  12.245
  8        1.200   0.932  10.113  12.245
  9        1.559   3.430   0.000   4.989
 10        1.559   3.430   0.000   4.990
 11        1.559   3.430   0.000   4.989
 12        1.560   3.430   0.000   4.990
 13        1.559   3.430   0.000   4.989
 14        1.560   3.430   0.000   4.990
------------------------------------------------
tot       21.990  46.646  40.571 109.206
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000  -0.000   0.000
  2       -0.000   0.000  -0.000  -0.000
  3        0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000   0.000  -0.000  -0.000
  6        0.000  -0.000  -0.000   0.000
  7       -0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.3242: real time    0.3244
    FORLOC:  cpu time    0.0322: real time    0.0322
    FORNL :  cpu time    1.1242: real time    1.1249
    STRESS:  cpu time    3.0048: real time    3.0064
    FORCOR:  cpu time    1.0296: real time    1.0302
    FORHAR:  cpu time    0.1499: real time    0.1500
    MIXING:  cpu time    0.0705: real time    0.0706
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   419.09201   419.09201   419.09201
  Ewald   -2780.33586 -2780.33586 -2780.33586     0.00000     0.00000     0.00000
  Hartree  1478.66335  1478.63220  1478.64826    -0.02506    -0.00096     0.01061
  E(xc)    -613.74521  -613.74530  -613.74544     0.00046    -0.00032    -0.00068
  Local    -843.34408  -843.30284  -843.32977     0.03311     0.00059    -0.01390
  n-local   -93.99536   -93.98211   -93.98627    -0.00456     0.00047     0.00160
  augment   794.78784   794.78682   794.78664     0.00380    -0.00007    -0.00287
  Kinetic  1641.32200  1641.31701  1641.31827     0.00080     0.00012    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.44468     2.46193     2.44783     0.00854    -0.00018    -0.00524
  in kB      12.69196    12.78153    12.70833     0.04436    -0.00092    -0.02722
  external pressure =       12.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      308.61
      direct lattice vectors                 reciprocal lattice vectors
    -4.257108000  4.257108000  4.257108000     0.000000000  0.117450626  0.117450626
     4.257108000 -4.257108000  4.257108000     0.117450626  0.000000000  0.117450626
     4.257108000  4.257108000 -4.257108000     0.117450626  0.117450626  0.000000000

  length of vectors
     7.373527349  7.373527349  7.373527349     0.166100268  0.166100268  0.166100268


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.950E+02 -.950E+02 -.950E+02   -.943E+02 0.943E+02 0.943E+02   -.718E+00 0.716E+00 0.719E+00   -.449E-01 0.417E-01 0.399E-01
   0.950E+02 0.950E+02 0.950E+02   -.943E+02 -.943E+02 -.943E+02   -.737E+00 -.736E+00 -.738E+00   0.702E-02 0.308E-02 0.456E-02
   -.950E+02 0.950E+02 -.951E+02   0.943E+02 -.943E+02 0.943E+02   0.716E+00 -.719E+00 0.714E+00   0.374E-01 -.312E-01 0.517E-01
   -.950E+02 -.951E+02 0.951E+02   0.943E+02 0.943E+02 -.943E+02   0.717E+00 0.714E+00 -.715E+00   0.446E-01 0.515E-01 -.514E-01
   0.235E+03 0.235E+03 -.235E+03   -.247E+03 -.247E+03 0.247E+03   0.116E+02 0.116E+02 -.116E+02   -.750E-02 0.357E-01 -.234E-01
   0.235E+03 -.235E+03 0.235E+03   -.247E+03 0.247E+03 -.247E+03   0.116E+02 -.116E+02 0.116E+02   0.151E-01 -.770E-02 0.229E-01
   -.235E+03 -.235E+03 -.235E+03   0.247E+03 0.247E+03 0.247E+03   -.116E+02 -.116E+02 -.116E+02   0.320E-01 -.320E-01 -.360E-01
   -.235E+03 0.235E+03 0.235E+03   0.247E+03 -.247E+03 -.247E+03   -.116E+02 0.116E+02 0.116E+02   -.425E-01 0.292E-01 0.292E-02
   0.921E+02 0.404E-02 -.296E-03   -.945E+02 0.330E-12 0.382E-13   0.260E+01 0.104E-02 -.279E-02   -.433E-02 -.468E-02 0.264E-03
   -.921E+02 -.228E-02 0.215E-02   0.945E+02 0.501E-11 -.113E-12   -.260E+01 -.701E-03 0.152E-02   0.103E-01 0.258E-02 -.427E-02
   0.208E-02 -.153E-02 0.921E+02   0.355E-12 0.197E-13 -.945E+02   0.332E-02 -.111E-02 0.260E+01   -.377E-02 0.260E-02 -.603E-02
   -.104E-02 0.921E+02 -.750E-02   0.675E-13 -.945E+02 0.362E-12   0.326E-03 0.260E+01 -.206E-02   0.192E-03 -.527E-03 0.858E-02
   0.126E-02 -.921E+02 0.368E-02   -.675E-13 0.945E+02 0.478E-11   -.120E-02 -.260E+01 0.221E-02   -.188E-03 0.319E-02 -.524E-02
   0.945E-02 0.370E-02 -.921E+02   0.487E-11 -.970E-13 0.945E+02   0.315E-02 0.137E-02 -.260E+01   -.108E-01 -.360E-02 0.125E-02
 -----------------------------------------------------------------------------------------------
   -.142E-01 -.101E+00 0.343E-01   0.279E-13 -.154E-12 -.142E-13   -.198E-01 0.119E-01 -.486E-01   0.325E-01 0.898E-01 0.580E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.07705     -0.07705      4.18005        -0.061885      0.059448      0.060051
      0.07705      0.07705      0.07705        -0.063691     -0.063024     -0.064065
      4.18005      0.07705     -0.07705         0.057716     -0.059670      0.059415
     -0.07705      4.18005      0.07705         0.059931      0.056987     -0.059055
     -2.07907      2.17803      2.07907         0.055134      0.056030     -0.053447
      2.17803      2.07907     -2.07907         0.053929     -0.052387      0.054488
      2.07907      2.07907      2.07907        -0.052093     -0.053337     -0.052308
      2.07907     -2.07907      2.17803        -0.052886      0.053732      0.053890
      1.95208      0.00000      6.38566         0.185273      0.000368     -0.002214
      2.30503     -0.00000      2.12855        -0.184603     -0.000440      0.000012
      0.00000      6.38566      1.95208         0.001736     -0.000077      0.184604
      6.38566      1.95208      0.00000        -0.000414      0.184385     -0.000370
      2.12855      2.30503     -0.00000        -0.000030     -0.183452      0.001258
     -0.00000      2.12855      2.30503         0.001884      0.001438     -0.182259
 -----------------------------------------------------------------------------------
    total drift:                               -0.001460      0.000479     -0.008525


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -67.72457099 eV

  energy  without entropy=      -67.72457099  energy(sigma->0) =      -67.72457099
 


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


    POTLOK:  cpu time    1.2419: real time    1.2426


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


 writing wavefunctions
     LOOP+:  cpu time  193.5980: real time  194.3660
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        1.958   5.585   0.029   7.572
  2        1.958   5.585   0.029   7.572
  3        1.958   5.585   0.029   7.572
  4        1.958   5.585   0.029   7.572
  5        1.201   0.932  10.114  12.246
  6        1.201   0.932  10.113  12.245
  7        1.201   0.932  10.113  12.245
  8        1.200   0.932  10.113  12.245
  9        1.559   3.430   0.000   4.989
 10        1.559   3.430   0.000   4.990
 11        1.559   3.430   0.000   4.989
 12        1.560   3.430   0.000   4.990
 13        1.559   3.430   0.000   4.989
 14        1.560   3.430   0.000   4.990
------------------------------------------------
tot       21.990  46.646  40.571 109.206
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000  -0.000   0.000
  2       -0.000   0.000  -0.000  -0.000
  3        0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000   0.000  -0.000  -0.000
  6        0.000  -0.000  -0.000   0.000
  7       -0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000  -0.000   0.000
 

 total amount of memory used by VASP on root node    41783. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       2478. kBytes
   fftplans  :       2307. kBytes
   grid      :       6248. kBytes
   one-center:         62. kBytes
   wavefun   :        688. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      211.327
                            User time (sec):       97.452
                          System time (sec):      113.875
                         Elapsed time (sec):      213.887
  
                   Maximum memory used (kb):       57160.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31526
                          Major page faults:            0
                 Voluntary context switches:         4907
