 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2021 13:34:31) complex          
  
 executed on             LinuxIFC date 2021.12.16  20:50:13
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cd 06Sep2000                  
 POTCAR:    PAW_PBE Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1293.1815 eV,   95.0462 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cd 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)           
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                      
   RCLOC  =    2.054    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  456.106                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.358    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.450    radius for radial grids                                 
   RDEPT  =    1.955    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -26519.7817   2.0000                                         
     2  0  0.50     -3936.9612   2.0000                                         
     2  1  1.50     -3532.2230   6.0000                                         
     3  0  0.50      -733.7908   2.0000                                         
     3  1  1.50      -601.0792   6.0000                                         
     3  2  2.50      -393.5307  10.0000                                         
     4  0  0.50      -105.8977   2.0000                                         
     4  1  1.50       -66.9488   6.0000                                         
     4  2  2.50       -11.7331  10.0000                                         
     5  0  0.50        -5.6592   2.0000                                         
     5  1  0.50        -1.3606   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -11.7331479     23  2.300                                             
     2    -13.0937305     23  2.300                                             
     0     -5.6591502     23  2.300                                             
     0     -1.5561433     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1      8.3548275     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=           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
 
  PAW_PBE Cd 06Sep2000                  :
 energy of atom  1       EATOM=-1293.1815
 kinetic energy error for atom=    0.0223 (will be added to EATOM!!)
 
 
 POSCAR: Cd2                                     
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.333  0.667  0.250-   2 3.37   2 3.37   2 3.37   2 3.37   2 3.37   2 3.37
   2  0.667  0.333  0.750-   1 3.37   1 3.37   1 3.37   1 3.37   1 3.37   1 3.37
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.0304021018
 C/A-ratio  =     1.8991500494
  
  Lattice vectors:
  
 A1 = (   3.0304021019,   0.0000000000,   0.0000000000)
 A2 = (  -1.5152010509,   2.6244052039,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.7551883013)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 12 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: KPT-Resolved Value to Generate K-Mesh: 0

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000   120.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000    -0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000    -0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   13     1.000000    60.000000     0.000000     0.000000    -1.000000     0.000001     0.000000     0.500000
   14    -1.000000    60.000000     0.000000     0.000000    -1.000000     0.000001     0.000000     0.500000
   15     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   16    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   17     1.000000    60.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   18    -1.000000    60.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   19     1.000000   180.000000     0.866025    -0.500000     0.000000     0.000000     0.000000     0.500000
   20    -1.000000   180.000000     0.866025    -0.500000     0.000000     0.000000     0.000000     0.500000
   21     1.000000   180.000000     0.000000     1.000000     0.000000     0.000001     0.000000     0.500000
   22    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000001     0.000000     0.500000
   23     1.000000   180.000000     0.866025     0.500000     0.000000     0.000000     0.000000     0.500000
   24    -1.000000   180.000000     0.866025     0.500000     0.000000     0.000000     0.000000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667 -0.000000  0.000000      6.000000
  0.333333 -0.000000  0.000000      6.000000
  0.500000 -0.000000  0.000000      3.000000
  0.166667  0.166667  0.000000      6.000000
  0.333333  0.166667  0.000000     12.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.166667 -0.000000  0.333333     12.000000
  0.333333 -0.000000  0.333333     12.000000
  0.500000 -0.000000  0.333333      6.000000
  0.166667  0.166667  0.333333     12.000000
  0.333333  0.166667  0.333333     24.000000
  0.333333  0.333333  0.333333      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.054998  0.031753  0.000000      6.000000
  0.109996  0.063506  0.000000      6.000000
  0.164995  0.095260  0.000000      3.000000
  0.054998  0.095260  0.000000      6.000000
  0.109996  0.127013  0.000000     12.000000
  0.109996  0.190519  0.000000      2.000000
  0.000000  0.000000  0.057919      2.000000
  0.054998  0.031753  0.057919     12.000000
  0.109996  0.063506  0.057919     12.000000
  0.164995  0.095260  0.057919      6.000000
  0.054998  0.095260  0.057919     12.000000
  0.109996  0.127013  0.057919     24.000000
  0.109996  0.190519  0.057919      4.000000
 
 TETIRR: Found     90 inequivalent tetrahedra from      648


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   7168
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6821
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   28
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   56
   support grid    NGXF=    32 NGYF=   32 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   8.78,  8.78,  8.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.55, 17.55, 16.18 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Cd2                                     

 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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.94  4.94  9.39*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  456.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = 0.1E-03   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=  -0.210E-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 = 112.41
  Ionic Valenz
   ZVAL   =  12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      24.0000    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 =    -5;   SIGMA  =   0.20  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 =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.89       154.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.320125  2.494674 23.711277  1.742730
  Thomas-Fermi vector in A             =   2.449974
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   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            4
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      400.00
  volume of cell :       45.77
      direct lattice vectors                 reciprocal lattice vectors
     3.030402102  0.000000000  0.000000000     0.329989211  0.190519360  0.000000000
    -1.515201051  2.624405204  0.000000000     0.000000000  0.381038720  0.000000000
     0.000000000  0.000000000  5.755188301     0.000000000  0.000000000  0.173756261

  length of vectors
     3.030402102  3.030402102  5.755188301     0.381038720  0.381038720  0.173756261


 
 k-points in units of 2pi/SCALE and weight: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.009
   0.05499820  0.03175323  0.00000000       0.056
   0.10999640  0.06350645  0.00000000       0.056
   0.16499461  0.09525968  0.00000000       0.028
   0.05499820  0.09525968  0.00000000       0.056
   0.10999640  0.12701291  0.00000000       0.111
   0.10999640  0.19051936  0.00000000       0.019
   0.00000000  0.00000000  0.05791875       0.019
   0.05499820  0.03175323  0.05791875       0.111
   0.10999640  0.06350645  0.05791875       0.111
   0.16499461  0.09525968  0.05791875       0.056
   0.05499820  0.09525968  0.05791875       0.111
   0.10999640  0.12701291  0.05791875       0.222
   0.10999640  0.19051936  0.05791875       0.037
 
 k-points in reciprocal lattice and weights: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.009
   0.16666667 -0.00000000  0.00000000       0.056
   0.33333333 -0.00000000  0.00000000       0.056
   0.50000000 -0.00000000  0.00000000       0.028
   0.16666667  0.16666667  0.00000000       0.056
   0.33333333  0.16666667  0.00000000       0.111
   0.33333333  0.33333333  0.00000000       0.019
   0.00000000  0.00000000  0.33333333       0.019
   0.16666667 -0.00000000  0.33333333       0.111
   0.33333333 -0.00000000  0.33333333       0.111
   0.50000000 -0.00000000  0.33333333       0.056
   0.16666667  0.16666667  0.33333333       0.111
   0.33333333  0.16666667  0.33333333       0.222
   0.33333333  0.33333333  0.33333333       0.037
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333299  0.66666698  0.25000000
   0.66666698  0.33333299  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
  -0.00000153  1.74960430  1.43879708
   1.51520254  0.87480082  4.31639123
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     835
 k-point  2 :   0.1667-0.0000 0.0000  plane waves:     833
 k-point  3 :   0.3333-0.0000 0.0000  plane waves:     836
 k-point  4 :   0.5000-0.0000 0.0000  plane waves:     832
 k-point  5 :   0.1667 0.1667 0.0000  plane waves:     829
 k-point  6 :   0.3333 0.1667 0.0000  plane waves:     831
 k-point  7 :   0.3333 0.3333 0.0000  plane waves:     861
 k-point  8 :   0.0000 0.0000 0.3333  plane waves:     817
 k-point  9 :   0.1667-0.0000 0.3333  plane waves:     824
 k-point 10 :   0.3333-0.0000 0.3333  plane waves:     831
 k-point 11 :   0.5000-0.0000 0.3333  plane waves:     834
 k-point 12 :   0.1667 0.1667 0.3333  plane waves:     828
 k-point 13 :   0.3333 0.1667 0.3333  plane waves:     838
 k-point 14 :   0.3333 0.3333 0.3333  plane waves:     840

 maximum and minimum number of plane-waves per node :       115       89

 maximum number of plane-waves:       861
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    9
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -9


 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 MPI-rank0    30522. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        229. kBytes
   fftplans  :         94. kBytes
   grid      :        124. kBytes
   one-center:         15. kBytes
   wavefun   :         60. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 19
  (NGX  = 32   NGY  = 32   NGZ  = 56)
  gives a total of   1539 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      24.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          119 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.496
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 4

    FEWALD:  cpu time    0.0015: real time    0.0022


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


    POTLOK:  cpu time    0.0106: real time    0.0206
    SETDIJ:  cpu time    0.0044: real time    0.0063
     EDDAV:  cpu time    0.1492: real time    0.2481
 BZINTS: Fermi energy:  7.645538; 24.000000 electrons
         Band energy:  25.651754;  BLOECHL correction: -0.121634
       DOS:  cpu time    0.0029: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.1671: real time    0.2809

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1412416E+03  (-0.1167517E+04)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -642.28961836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.97117298
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        25.65175426
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       141.24163845 eV

  energy without entropy =      141.24163845  energy(sigma->0) =      141.24163845


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




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


     EDDAV:  cpu time    0.1172: real time    0.1209
 BZINTS: Fermi energy:  2.860846; 24.000000 electrons
         Band energy:-114.314374;  BLOECHL correction: -0.290544
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.1190: real time    0.1227

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1399661E+03  (-0.1377170E+03)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -642.28961836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.97117298
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -114.31437420
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.27550999 eV

  energy without entropy =        1.27550999  energy(sigma->0) =        1.27550999


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




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


     EDDAV:  cpu time    0.1229: real time    0.1304
 BZINTS: Fermi energy:  2.753896; 24.000000 electrons
         Band energy:-117.145767;  BLOECHL correction: -0.284091
       DOS:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1247: real time    0.1322

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2831393E+01  (-0.2826616E+01)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -642.28961836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.97117298
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -117.14576706
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.55588288 eV

  energy without entropy =       -1.55588288  energy(sigma->0) =       -1.55588288


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




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


     EDDAV:  cpu time    0.1246: real time    0.1322
 BZINTS: Fermi energy:  2.753676; 24.000000 electrons
         Band energy:-117.148628;  BLOECHL correction: -0.284028
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.1268: real time    0.1343

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2860551E-02  (-0.2856133E-02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -642.28961836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.97117298
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -117.14862762
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.55874343 eV

  energy without entropy =       -1.55874343  energy(sigma->0) =       -1.55874343


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




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


     EDDAV:  cpu time    0.1250: real time    0.1334
 BZINTS: Fermi energy:  2.753676; 24.000000 electrons
         Band energy:-117.148636;  BLOECHL correction: -0.284028
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.0054: real time    0.0106
    MIXING:  cpu time    0.0018: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.1341: real time    0.1506

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8874837E-05  (-0.8912855E-05)
 number of electron      24.0000040 magnetization 
 augmentation part       11.3093092 magnetization 

 Broyden mixing:
  rms(total) = 0.39361E+00    rms(broyden)= 0.39358E+00
  rms(prec ) = 0.48828E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -642.28961836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.97117298
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -117.14863649
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.55875230 eV

  energy without entropy =       -1.55875230  energy(sigma->0) =       -1.55875230


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




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


    POTLOK:  cpu time    0.0020: real time    0.0100
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1100: real time    0.1103
 BZINTS: Fermi energy:  2.660079; 24.000000 electrons
         Band energy:-126.037244;  BLOECHL correction: -0.281317
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0012: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.1182: real time    0.1312

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.8455972E-01  (-0.2514362E-01)
 number of electron      24.0000041 magnetization 
 augmentation part       11.4039197 magnetization 

 Broyden mixing:
  rms(total) = 0.32044E+00    rms(broyden)= 0.32044E+00
  rms(prec ) = 0.34122E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6400
  1.6400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -633.26098199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.62524868
  PAW double counting   =      2440.18384323    -2372.33157247
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -126.03724441
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.47419259 eV

  energy without entropy =       -1.47419259  energy(sigma->0) =       -1.47419259


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




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


    POTLOK:  cpu time    0.0023: real time    0.0094
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1108: real time    0.1109
 BZINTS: Fermi energy:  2.615345; 24.000000 electrons
         Band energy:-129.316365;  BLOECHL correction: -0.281535
       DOS:  cpu time    0.0019: real time    0.0058
    CHARGE:  cpu time    0.0157: real time    0.0157
    MIXING:  cpu time    0.0025: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1344: real time    0.1467

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.3711611E-02  (-0.2674335E-02)
 number of electron      24.0000041 magnetization 
 augmentation part       11.4304459 magnetization 

 Broyden mixing:
  rms(total) = 0.15553E+00    rms(broyden)= 0.15553E+00
  rms(prec ) = 0.16221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8536
  1.2041  2.5030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -629.75008417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.48767460
  PAW double counting   =      2478.79683004    -2411.03505075
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -129.31636506
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.47048098 eV

  energy without entropy =       -1.47048098  energy(sigma->0) =       -1.47048098


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




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


    POTLOK:  cpu time    0.0024: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1110: real time    0.1112
 BZINTS: Fermi energy:  2.598517; 24.000000 electrons
         Band energy:-129.850758;  BLOECHL correction: -0.282699
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1182: real time    0.1272

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1247633E-02  (-0.3382925E-03)
 number of electron      24.0000041 magnetization 
 augmentation part       11.4277918 magnetization 

 Broyden mixing:
  rms(total) = 0.89711E-02    rms(broyden)= 0.89696E-02
  rms(prec ) = 0.99988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5906
  2.4277  1.1721  1.1721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -629.02986841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.45761749
  PAW double counting   =      2503.50230776    -2435.89754181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -129.85075800
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.47172861 eV

  energy without entropy =       -1.47172861  energy(sigma->0) =       -1.47172861


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




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


    POTLOK:  cpu time    0.0024: real time    0.0090
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1176: real time    0.1178
 BZINTS: Fermi energy:  2.597573; 24.000000 electrons
         Band energy:-129.918307;  BLOECHL correction: -0.282665
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1247: real time    0.1315

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2256673E-04  (-0.3877002E-05)
 number of electron      24.0000041 magnetization 
 augmentation part       11.4285525 magnetization 

 Broyden mixing:
  rms(total) = 0.33888E-02    rms(broyden)= 0.33886E-02
  rms(prec ) = 0.47046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8865
  0.9748  1.1804  2.5025  2.8884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -628.99010795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.45584007
  PAW double counting   =      2505.21923931    -2437.58493036
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -129.91830662
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.47175118 eV

  energy without entropy =       -1.47175118  energy(sigma->0) =       -1.47175118


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




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


    POTLOK:  cpu time    0.0023: real time    0.0096
    SETDIJ:  cpu time    0.0011: real time    0.0012
     EDDAV:  cpu time    0.0967: real time    0.0967
 BZINTS: Fermi energy:  2.596138; 24.000000 electrons
         Band energy:-129.961152;  BLOECHL correction: -0.282708
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1038: real time    0.1112

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6725606E-04  (-0.3627146E-05)
 number of electron      24.0000041 magnetization 
 augmentation part       11.4285830 magnetization 

 Broyden mixing:
  rms(total) = 0.36803E-03    rms(broyden)= 0.36689E-03
  rms(prec ) = 0.38127E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6435
  2.7805  2.4864  1.1817  0.9527  0.8159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -628.97467832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.45474664
  PAW double counting   =      2508.28396757    -2440.62121673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -129.96115197
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.47181843 eV

  energy without entropy =       -1.47181843  energy(sigma->0) =       -1.47181843


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




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


    POTLOK:  cpu time    0.0024: real time    0.0110
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0805: real time    0.0806
 BZINTS: Fermi energy:  2.596154; 24.000000 electrons
         Band energy:-129.960563;  BLOECHL correction: -0.282710
       DOS:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.0859: real time    0.0946

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.2076373E-05  (-0.2688291E-07)
 number of electron      24.0000041 magnetization 
 augmentation part       11.4285830 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -628.97465728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.45475139
  PAW double counting   =      2508.11216560    -2440.45003142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -129.96056316
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.47182051 eV

  energy without entropy =       -1.47182051  energy(sigma->0) =       -1.47182051


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.7075       2 -39.7075
 
 
 
 E-fermi :   2.5962     XC(G=0): -10.7169     alpha+bet : -6.4275


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0770      2.00000
      2      -6.8579      2.00000
      3      -6.5221      2.00000
      4      -6.5221      2.00000
      5      -6.4793      2.00000
      6      -6.4793      2.00000
      7      -6.0665      2.00000
      8      -6.0665      2.00000
      9      -5.8975      2.00000
     10      -5.8518      2.00000
     11      -5.8518      2.00000
     12      -0.5532      2.00000
     13      -0.2329      2.17026
     14      12.6107      0.00000
     15      16.7226      0.00000
     16      16.8558      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9112      2.00000
      2      -6.7206      2.00000
      3      -6.6012      2.00000
      4      -6.4809      2.00000
      5      -6.3033      2.00000
      6      -6.2680      2.00000
      7      -6.2635      2.00000
      8      -6.1349      2.00000
      9      -6.0882      2.00000
     10      -5.8530      2.00000
     11      -5.2364      2.00000
     12      -0.1135      2.00000
     13       0.7149      1.79039
     14      11.3652      0.00000
     15      13.3896      0.00000
     16      14.1658      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0819      2.00000
      2      -6.8997      2.00000
      3      -6.7031      2.00000
      4      -6.3645      2.00000
      5      -6.3600      2.00000
      6      -6.2550      2.00000
      7      -6.0960      2.00000
      8      -5.8726      2.00000
      9      -5.8366      2.00000
     10      -5.8170      2.00000
     11      -3.0315      2.00000
     12       1.5071      1.99244
     13       3.0674      0.10996
     14       5.5476      0.00000
     15       9.8317      0.00000
     16      10.9452      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2111      2.00000
      2      -7.0320      2.00000
      3      -6.8938      2.00000
      4      -6.4835      2.00000
      5      -6.3105      2.00000
      6      -6.2176      2.00000
      7      -5.8859      2.00000
      8      -5.8799      2.00000
      9      -5.5900      2.00000
     10      -5.5696      2.00000
     11       0.4209      2.00000
     12       0.7863      2.11170
     13       4.4289      0.00000
     14       5.4240      0.00000
     15       5.5527      0.00000
     16       7.6541      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7539      2.00000
      2      -6.7329      2.00000
      3      -6.5373      2.00000
      4      -6.5308      2.00000
      5      -6.4426      2.00000
      6      -6.3938      2.00000
      7      -6.1545      2.00000
      8      -6.1040      2.00000
      9      -5.9138      2.00000
     10      -5.8948      2.00000
     11      -3.7196      2.00000
     12       0.9491      2.03455
     13       2.3515      0.42763
     14       8.5163      0.00000
     15       8.9953      0.00000
     16      12.9986      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9352      2.00000
      2      -6.8022      2.00000
      3      -6.7545      2.00000
      4      -6.4740      2.00000
      5      -6.3379      2.00000
      6      -6.2876      2.00000
      7      -6.0715      2.00000
      8      -5.9752      2.00000
      9      -5.9096      2.00000
     10      -5.6945      2.00000
     11      -0.7718      2.01482
     12       3.2609      1.01332
     13       3.6741     -0.00086
     14       5.0756      0.00000
     15       7.1732      0.00000
     16       7.9266      0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7753      2.00000
      2      -6.4724      2.00000
      3      -6.4724      2.00000
      4      -6.4639      2.00000
      5      -6.4638      2.00000
      6      -6.3960      2.00000
      7      -6.2305      2.00000
      8      -6.0870      2.00000
      9      -5.9647      2.00000
     10      -5.9647      2.00000
     11       2.5974      1.91106
     12       2.5974      0.96105
     13       3.0578      0.00000
     14       6.7568      0.00000
     15       7.1290      0.00000
     16       7.1290      0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0210      2.00000
      2      -6.9106      2.00000
      3      -6.5222      2.00000
      4      -6.5222      2.00000
      5      -6.4994      2.00000
      6      -6.4994      2.00000
      7      -6.0013      2.00000
      8      -6.0013      2.00000
      9      -5.8953      2.00000
     10      -5.8953      2.00000
     11      -5.2732      2.00000
     12      -3.4166      2.00000
     13       3.6694      0.26679
     14       8.5464      0.00000
     15      16.9563      0.00000
     16      17.3870      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8617      2.00000
      2      -6.7634      2.00000
      3      -6.5868      2.00000
      4      -6.5428      2.00000
      5      -6.3134      2.00000
      6      -6.2912      2.00000
      7      -6.2046      2.00000
      8      -6.1381      2.00000
      9      -6.0456      2.00000
     10      -5.9107      2.00000
     11      -4.5781      2.00000
     12      -2.7169      2.00000
     13       4.3405      0.04154
     14       9.1805      0.00000
     15      11.9156      0.00000
     16      13.4901      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0317      2.00000
      2      -6.9428      2.00000
      3      -6.7567      2.00000
      4      -6.6157      2.00000
      5      -6.1691      2.00000
      6      -6.1400      2.00000
      7      -5.9853      2.00000
      8      -5.9844      2.00000
      9      -5.8248      2.00000
     10      -5.8073      2.00000
     11      -2.4591      2.00000
     12      -0.7091      2.01810
     13       5.9758     -0.04876
     14       6.2518      0.00000
     15       7.9045      0.00000
     16      10.7445      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1578      2.00000
      2      -7.0815      2.00000
      3      -6.8987      2.00000
      4      -6.7306      2.00000
      5      -6.2090      2.00000
      6      -5.9991      2.00000
      7      -5.9974      2.00000
      8      -5.8024      2.00000
      9      -5.5842      2.00000
     10      -5.5742      2.00000
     11       0.8874      2.00000
     12       1.0848      2.02883
     13       3.0187      0.00000
     14       3.0197      0.00000
     15       8.9877      0.00000
     16       9.6904      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7500      2.00000
      2      -6.7115      2.00000
      3      -6.6389      2.00000
      4      -6.5776      2.00000
      5      -6.4319      2.00000
      6      -6.3511      2.00000
      7      -6.1705      2.00000
      8      -6.0296      2.00000
      9      -5.9227      2.00000
     10      -5.8531      2.00000
     11      -3.1348      2.00000
     12      -1.3552      2.03518
     13       5.6282     -0.06145
     14       9.0902      0.00000
     15       9.4484      0.00000
     16      10.3024      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.8889      2.00000
      2      -6.8364      2.00000
      3      -6.7498      2.00000
      4      -6.6661      2.00000
      5      -6.3501      2.00000
      6      -6.1147      2.00000
      7      -6.0912      2.00000
      8      -5.9794      2.00000
      9      -5.8400      2.00000
     10      -5.7027      2.00000
     11      -0.2370      2.02063
     12       1.3913      2.07623
     13       4.0437     -0.00161
     14       5.5664      0.00000
     15       7.7981      0.00000
     16       8.3560      0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6465      2.00000
      2      -6.6465      2.00000
      3      -6.6423      2.00000
      4      -6.4230      2.00000
      5      -6.3397      2.00000
      6      -6.3397      2.00000
      7      -6.2448      2.00000
      8      -6.2041      2.00000
      9      -5.8974      2.00000
     10      -5.8974      2.00000
     11       3.1155      1.75635
     12       3.1155      0.86504
     13       3.6811      0.00000
     14       4.7553      0.00000
     15       4.7553      0.00000
     16       5.3041      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
-18.209  -0.000  -0.000   0.000  -0.000 -18.240  -0.000  -0.000
 -0.000 -18.222  -0.000   0.000  -0.000  -0.000 -18.253  -0.000
 -0.000  -0.000 -18.227  -0.000   0.000  -0.000  -0.000 -18.257
  0.000   0.000  -0.000 -18.222   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.209  -0.000  -0.000   0.000
-18.240  -0.000  -0.000   0.000  -0.000 -18.251  -0.000  -0.000
 -0.000 -18.253  -0.000   0.000  -0.000  -0.000 -18.263  -0.000
 -0.000  -0.000 -18.257  -0.000   0.000  -0.000  -0.000 -18.268
  0.000   0.000  -0.000 -18.253   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.240  -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  -0.000  -0.000  -0.001
 -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
  0.001   0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
  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   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.159   0.000  -0.000   0.000   0.000  -1.092  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.082   0.000
 -0.000   2.706  -0.000   0.000  -0.000  -0.000  -0.602   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   3.432   0.000  -0.000   0.000   0.000  -1.296   0.000   0.000   0.419  -0.067  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   2.706   0.000   0.000   0.000  -0.000  -0.602  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   3.159   0.000  -0.000   0.000  -0.000  -1.092  -0.000   0.000   0.082   0.000   0.000  -0.002
 -1.092   0.000   0.000  -0.000   0.000   1.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.076   0.000
  0.000  -0.602   0.000   0.000   0.000  -0.000   0.488   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -1.296   0.000   0.000   0.000  -0.000   1.151  -0.000  -0.000  -0.431   0.096   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.602   0.000   0.000   0.000  -0.000   0.488   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -1.092   0.000  -0.000  -0.000   0.000   1.008   0.000  -0.000  -0.076  -0.000   0.000   0.005
 -0.000   0.000   0.419   0.000  -0.000  -0.000  -0.000  -0.431   0.000   0.000   2.719  -0.627  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.067   0.000   0.000   0.000  -0.000   0.096  -0.000  -0.000  -0.627   0.234  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.082   0.000   0.000   0.000  -0.000  -0.076   0.000   0.000   0.210   0.000   0.000  -0.034
 -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   0.121  -0.000  -0.000
  0.082   0.000   0.000   0.000  -0.000  -0.076   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.210   0.000
  0.000   0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.000  -0.034   0.000   0.000   0.008
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.021   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.005   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.034   0.000


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


    CHARGE:  cpu time    0.0019: real time    0.0019
    FORLOC:  cpu time    0.0003: real time    0.0008
    FORNL :  cpu time    0.0039: real time    0.0056
    STRESS:  cpu time    0.0099: real time    0.0113
    FORCOR:  cpu time    0.0024: real time    0.0030
    FORHAR:  cpu time    0.0009: real time    0.0015
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0004: real time    0.0010

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   194.55031   194.55031   194.55031
  Ewald    -643.74624  -643.74612  -814.03014     0.00010     0.00000    -0.00000
  Hartree   243.22785   243.22789   142.52228     0.00004    -0.00000    -0.00000
  E(xc)    -126.66657  -126.66655  -126.97891     0.00001    -0.00000    -0.00000
  Local     134.57203   134.57168   405.23733    -0.00030    -0.00000    -0.00000
  n-local  -168.26775  -168.22941  -169.44517     2.43711    -0.46441    -0.48236
  augment    65.56787    65.56803    65.65615     0.00014     0.00001     0.00000
  Kinetic   301.74271   299.93281   302.25346     9.47822    -1.89581    -1.82781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09443     0.09443    -0.23469     0.00000     0.00000     0.00000
  in kB       3.30536     3.30536    -8.21510     0.00000     0.00000     0.00000
  external pressure =       -0.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.77
      direct lattice vectors                 reciprocal lattice vectors
     3.030402102  0.000000000  0.000000000     0.329989211  0.190519360  0.000000000
    -1.515201051  2.624405204  0.000000000     0.000000000  0.381038720  0.000000000
     0.000000000  0.000000000  5.755188301     0.000000000  0.000000000  0.173756261

  length of vectors
     3.030402102  3.030402102  5.755188301     0.381038720  0.381038720  0.173756261


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E-03 -.126E-03 0.162E-05   0.355E-04 -.205E-04 -.370E-13   0.226E-16 0.347E-17 -.325E-18   -.304E-06 0.167E-06 -.128E-08
   -.568E-03 0.342E-03 0.162E-05   -.355E-04 0.205E-04 0.370E-13   -.694E-17 -.104E-16 -.325E-18   0.426E-06 -.254E-06 -.128E-08
 -----------------------------------------------------------------------------------------------
   -.324E-03 0.215E-03 0.323E-05   -.236E-14 0.869E-14 0.000E+00   0.156E-16 -.694E-17 -.651E-18   0.122E-06 -.869E-07 -.256E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74960      1.43880        -0.000000      0.000000      0.000000
      1.51520      0.87480      4.31639         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000324      0.000215      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.47182051 eV

  energy  without entropy=       -1.47182051  energy(sigma->0) =       -1.47182051
 


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


    POTLOK:  cpu time    0.0037: real time    0.0043


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


 writing wavefunctions
     LOOP+:  cpu time    1.4260: real time    1.6612
    4ORBIT:  cpu time    0.0000: real time    0.0000
 BZINTS: Fermi energy:  2.596154; 24.000000 electrons
         Band energy:-129.960563;  BLOECHL correction: -0.282710

 total amount of memory used by VASP MPI-rank0    30522. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        229. kBytes
   fftplans  :         94. kBytes
   grid      :        124. kBytes
   one-center:         15. kBytes
   wavefun   :         60. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.899
                            User time (sec):        1.805
                          System time (sec):        1.094
                         Elapsed time (sec):        3.400
  
                   Maximum memory used (kb):       51512.
                   Average memory used (kb):           0.
  
                          Minor page faults:        13256
                          Major page faults:           15
                 Voluntary context switches:         3259
