 vasp.6.4.1 05Apr23 (build Apr 28 2025 17:05:42) complex                         
 executed on             LinuxGNU date 2025.09.30  15:13:38
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = Si
   PREC = Accurate
   ENCUT = 100
   EDIFF = 1.0e-05
   ISMEAR = 0
   SIGMA = 0.02
   LSORBIT = TRUE
   ISTART = 0
   ICHARG = 2
   LORBIT = 11

 POTCAR:    PAW_PBE Si 05Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  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
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.1213 (will be added to EATOM!!)


 POSCAR: Si
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4687279960
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7343639980,   2.7343639980)
 A2 = (   2.7343639980,   0.0000000000,   2.7343639980)
 A3 = (   2.7343639980,   2.7343639980,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_3 .
 The point group associated with its full space group is S_6 .


 Subroutine INISYM returns: Found  6 space group operations
 (whereof  3 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.8883

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734363998  2.734363998    -0.182857879  0.182857879  0.182857879
     2.734363998  0.000000000  2.734363998     0.182857879 -0.182857879  0.182857879
     2.734363998  2.734363998  0.000000000     0.182857879  0.182857879 -0.182857879

  length of vectors
     3.866974650  3.866974650  3.866974650     0.316719136  0.316719136  0.316719136

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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



 KPOINTS: k-points                                

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.091428939  0.091428939  0.091428939     0.500000000 -0.000000000  0.000000000
     0.091428939 -0.091428939  0.091428939    -0.000000000  0.500000000 -0.000000000
     0.091428939  0.091428939 -0.091428939     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.158359568  0.158359568  0.158359568

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      3.000000
  0.500000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.000000      3.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.091429  0.091429  0.091429      3.000000
  0.091429  0.091429  0.091429      1.000000
  0.000000  0.000000  0.182858      3.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     18
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   2744
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2443
   dimension x,y,z NGX =    14 NGY =   14 NGZ =   14
   dimension x,y,z NGXF=    28 NGYF=   28 NGZF=   28
   support grid    NGXF=    28 NGYF=   28 NGZF=   28
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.02,  6.02,  6.02 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.04, 12.04, 12.04 a.u.

 SYSTEM =  Si                                      
 POSCAR =  Si                                      

 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 =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      T non collinear calculations
   LSORBIT =      T    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  100.0 eV   7.35 Ry    2.71 a.u.   3.15  3.15  3.15*2*pi/ulx,y,z
   ENINI  =  100.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; 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 = 0.13E+47 mass=  -0.342E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.14E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.44       137.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950397  1.795990 12.289529  0.903255
  Thomas-Fermi vector in A             =   2.078770

 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    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
   LIBXC   =     F    Libxc                    
   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
   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

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non collinear 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           14
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      100.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734363998  2.734363998    -0.182857879  0.182857879  0.182857879
     2.734363998  0.000000000  2.734363998     0.182857879 -0.182857879  0.182857879
     2.734363998  2.734363998  0.000000000     0.182857879  0.182857879 -0.182857879

  length of vectors
     3.866974650  3.866974650  3.866974650     0.316719136  0.316719136  0.316719136



 k-points in units of 2pi/SCALE and weight: k-points                                
   0.00000000  0.00000000  0.00000000       0.125
  -0.09142894  0.09142894  0.09142894       0.375
   0.09142894  0.09142894  0.09142894       0.125
   0.00000000  0.00000000  0.18285788       0.375

 k-points in reciprocal lattice and weights: k-points                                
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.375
   0.50000000  0.50000000  0.50000000       0.125
   0.50000000  0.50000000  0.00000000       0.375

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36718200  1.36718200  1.36718200

 Euler angles ALPHA=     0.0000000  BETA=     0.0000000

 transformation matrix from SAXIS to cartesian coordinates
 ---------------------------------------------------------
     1.0000000 m_x    -0.0000000 m_y     0.0000000 m_z
     0.0000000 m_x     1.0000000 m_y     0.0000000 m_z
    -0.0000000 m_x     0.0000000 m_y     1.0000000 m_z

 transformation matrix from cartesian coordinates to SAXIS
 ---------------------------------------------------------
     1.0000000 m_x     0.0000000 m_y    -0.0000000 m_z
    -0.0000000 m_x     1.0000000 m_y     0.0000000 m_z
     0.0000000 m_x     0.0000000 m_y     1.0000000 m_z




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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     178
 k-point   2 :   0.5000 0.0000 0.0000  plane waves:     180
 k-point   3 :   0.5000 0.5000 0.5000  plane waves:     180
 k-point   4 :   0.5000 0.5000 0.0000  plane waves:     184

 maximum and minimum number of plane-waves per node :       184      178

 maximum number of plane-waves:       184
 maximum index in each direction: 
   IXMAX=    3   IYMAX=    3   IZMAX=    3
   IXMIN=   -3   IYMIN=   -3   IZMIN=   -3


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


 total amount of memory used by VASP MPI-rank0    37054. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :         26. kBytes
   fftplans  :       1488. kBytes
   grid      :       5268. kBytes
   one-center:         24. kBytes
   wavefun   :        248. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  7   NGY =  7   NGZ =  7
  (NGX  = 28   NGY  = 28   NGZ  = 28)
  gives a total of    343 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       2.0000000      2.0000000      2.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2171 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0037: real time      0.0004


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.5025: real time      0.0479
    SETDIJ:  cpu time      0.1282: real time      0.0133
     EDDAV:  cpu time      1.0915: real time      0.1031
       DOS:  cpu time      0.0015: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      1.7238: real time      0.1644

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1565171E+01  (-0.9853637E+02)
 number of electron       8.0000000 magnetization       2.0000000      2.0000000      2.0000000
 augmentation part        8.0000000 magnetization       2.0000000      2.0000000      2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -11.32338905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00050182
  PAW double counting   =       175.69448006     -140.47511661
  entropy T*S    EENTRO =        -0.00192828
  eigenvalues    EBANDS =        13.43219847
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.56517080 eV

  energy without entropy =        1.56709908  energy(sigma->0) =        1.56613494


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




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


     EDDAV:  cpu time      1.3682: real time      0.1301
       DOS:  cpu time      0.0013: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      1.3695: real time      0.1302

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.8428062E+01  (-0.7762087E+01)
 number of electron       8.0000000 magnetization       2.0000000      2.0000000      2.0000000
 augmentation part        8.0000000 magnetization       2.0000000      2.0000000      2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -11.32338905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00050182
  PAW double counting   =       175.69448006     -140.47511661
  entropy T*S    EENTRO =        -0.00422123
  eigenvalues    EBANDS =         5.00642894
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.86289168 eV

  energy without entropy =       -6.85867045  energy(sigma->0) =       -6.86078107


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




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


     EDDAV:  cpu time      0.6796: real time      0.0607
       DOS:  cpu time      0.0014: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.6810: real time      0.0608

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1915929E+00  (-0.1905154E+00)
 number of electron       8.0000000 magnetization       2.0000000      2.0000000      2.0000000
 augmentation part        8.0000000 magnetization       2.0000000      2.0000000      2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -11.32338905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00050182
  PAW double counting   =       175.69448006     -140.47511661
  entropy T*S    EENTRO =        -0.00423142
  eigenvalues    EBANDS =         4.81484627
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.05448454 eV

  energy without entropy =       -7.05025312  energy(sigma->0) =       -7.05236883


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




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


     EDDAV:  cpu time      0.7425: real time      0.0651
       DOS:  cpu time      0.0014: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.7439: real time      0.0652

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5542907E-03  (-0.5541898E-03)
 number of electron       8.0000000 magnetization       2.0000000      2.0000000      2.0000000
 augmentation part        8.0000000 magnetization       2.0000000      2.0000000      2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -11.32338905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00050182
  PAW double counting   =       175.69448006     -140.47511661
  entropy T*S    EENTRO =        -0.00423142
  eigenvalues    EBANDS =         4.81429198
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.05503883 eV

  energy without entropy =       -7.05080741  energy(sigma->0) =       -7.05292312


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




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


     EDDAV:  cpu time      0.6281: real time      0.0538
       DOS:  cpu time      0.0016: real time      0.0001



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.683   1.061   0.000   1.744
    2        0.683   1.061   0.000   1.744
--------------------------------------------------
tot          1.366   2.123   0.000   3.489



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.012   0.060   0.000   0.072
    2        0.012   0.060   0.000   0.072
--------------------------------------------------
tot          0.024   0.120   0.000   0.144



 magnetization (y)

# of ion       s       p       d       tot
------------------------------------------
    1        0.012   0.060   0.000   0.072
    2        0.012   0.060   0.000   0.072
--------------------------------------------------
tot          0.024   0.120   0.000   0.144



 magnetization (z)

# of ion       s       p       d       tot
------------------------------------------
    1        0.012   0.060   0.000   0.072
    2        0.012   0.060   0.000   0.072
--------------------------------------------------
tot          0.024   0.120   0.000   0.144

    CHARGE:  cpu time      0.0784: real time      0.0065
    MIXING:  cpu time      0.0145: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.7228: real time      0.0618

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.2756909E-05  (-0.2756673E-05)
 number of electron       8.0000020 magnetization      -0.0017500     -0.0017500     -0.0017500
 augmentation part       -0.4434835 magnetization      -0.4439320     -0.4439320     -0.4439320

 Broyden mixing:
  rms(total) = 0.10564E+01    rms(broyden)= 0.10557E+01
  rms(prec ) = 0.13589E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -11.32338905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00050182
  PAW double counting   =       175.69448006     -140.47511661
  entropy T*S    EENTRO =        -0.00423142
  eigenvalues    EBANDS =         4.81428922
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.05504159 eV

  energy without entropy =       -7.05081017  energy(sigma->0) =       -7.05292588


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




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


    POTLOK:  cpu time      0.2927: real time      0.0252
    SETDIJ:  cpu time      0.0697: real time      0.0058
     EDDAV:  cpu time      0.6151: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0001
    CHARGE:  cpu time      0.0718: real time      0.0061
    MIXING:  cpu time      0.0346: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.0848: real time      0.0965

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1123626E+01  (-0.1341218E-01)
 number of electron       8.0000019 magnetization       0.0016385      0.0016385      0.0016385
 augmentation part       -0.4287200 magnetization       0.0034846      0.0034846      0.0034846

 Broyden mixing:
  rms(total) = 0.66975E+00    rms(broyden)= 0.66966E+00
  rms(prec ) = 0.10004E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0133
  1.0133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -12.84201838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.42958487
  PAW double counting   =       610.33160413     -575.23122556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.75312892
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.17866772 eV

  energy without entropy =       -8.17866772  energy(sigma->0) =       -8.17866772


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




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


    POTLOK:  cpu time      0.3378: real time      0.0300
    SETDIJ:  cpu time      0.0656: real time      0.0057
     EDDAV:  cpu time      0.5945: real time      0.0510
       DOS:  cpu time      0.0008: real time      0.0001
    CHARGE:  cpu time      0.0684: real time      0.0060
    MIXING:  cpu time      0.0089: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0759: real time      0.0935

 eigenvalue-minimisations  :   162
 total energy-change (2. order) : 0.1252890E+00  (-0.1699338E-01)
 number of electron       8.0000019 magnetization      -0.0000839     -0.0000839     -0.0000839
 augmentation part       -0.4210035 magnetization      -0.0014645     -0.0014645     -0.0014645

 Broyden mixing:
  rms(total) = 0.32317E+00    rms(broyden)= 0.32316E+00
  rms(prec ) = 0.43588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2602
  0.7461  1.7743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -15.35414754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03958095
  PAW double counting   =      1415.39867544    -1380.40248878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.10473509
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05337871 eV

  energy without entropy =       -8.05337871  energy(sigma->0) =       -8.05337871


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




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


    POTLOK:  cpu time      0.2968: real time      0.0254
    SETDIJ:  cpu time      0.0659: real time      0.0064
     EDDAV:  cpu time      0.6290: real time      0.0555
       DOS:  cpu time      0.0010: real time      0.0001
    CHARGE:  cpu time      0.0725: real time      0.0061
    MIXING:  cpu time      0.0091: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0743: real time      0.0944

 eigenvalue-minimisations  :   166
 total energy-change (2. order) : 0.3360135E-02  (-0.6405872E-02)
 number of electron       8.0000019 magnetization      -0.0001081     -0.0001081     -0.0001081
 augmentation part       -0.4160114 magnetization      -0.0001477     -0.0001477     -0.0001477

 Broyden mixing:
  rms(total) = 0.70650E-01    rms(broyden)= 0.70637E-01
  rms(prec ) = 0.81065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4223
  2.5910  0.9864  0.6896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -17.24468793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.74531689
  PAW double counting   =      2195.35852842    -2160.42962258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.77165236
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05001858 eV

  energy without entropy =       -8.05001858  energy(sigma->0) =       -8.05001858


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




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


    POTLOK:  cpu time      0.2966: real time      0.0255
    SETDIJ:  cpu time      0.0685: real time      0.0057
     EDDAV:  cpu time      0.6062: real time      0.0534
       DOS:  cpu time      0.0009: real time      0.0001
    CHARGE:  cpu time      0.0715: real time      0.0062
    MIXING:  cpu time      0.0100: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0536: real time      0.0917

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.9298969E-03  (-0.2526207E-03)
 number of electron       8.0000019 magnetization       0.0001330      0.0001330      0.0001330
 augmentation part       -0.4162443 magnetization       0.0002373      0.0002373      0.0002373

 Broyden mixing:
  rms(total) = 0.19755E-01    rms(broyden)= 0.19752E-01
  rms(prec ) = 0.33472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2723
  2.6073  1.0000  0.8374  0.6447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -17.22052373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.74615031
  PAW double counting   =      2210.18024347    -2175.24204001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.73995388
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04908868 eV

  energy without entropy =       -8.04908868  energy(sigma->0) =       -8.04908868


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




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


    POTLOK:  cpu time      0.2961: real time      0.0253
    SETDIJ:  cpu time      0.0719: real time      0.0064
     EDDAV:  cpu time      0.6052: real time      0.0534
       DOS:  cpu time      0.0010: real time      0.0001



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.643   1.109   0.000   1.752
    2        0.643   1.109   0.000   1.752
--------------------------------------------------
tot          1.287   2.217   0.000   3.504



 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
--------------------------------------------------
tot          0.000   0.000   0.000   0.000



 magnetization (y)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.001



 magnetization (z)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.001

    CHARGE:  cpu time      0.0733: real time      0.0063
    MIXING:  cpu time      0.0106: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0582: real time      0.0926

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1410767E-02  (-0.1041949E-03)
 number of electron       8.0000019 magnetization      -0.0000059     -0.0000059     -0.0000059
 augmentation part       -0.4165787 magnetization      -0.0001463     -0.0001463     -0.0001463

 Broyden mixing:
  rms(total) = 0.11664E-01    rms(broyden)= 0.11663E-01
  rms(prec ) = 0.17282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4371
  2.6282  2.1551  0.9984  0.7771  0.6266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -17.21889618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.74298905
  PAW double counting   =      2231.74396426    -2196.79279866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.72079215
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05049944 eV

  energy without entropy =       -8.05049944  energy(sigma->0) =       -8.05049944


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




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


    POTLOK:  cpu time      0.3013: real time      0.0260
    SETDIJ:  cpu time      0.0706: real time      0.0061
     EDDAV:  cpu time      0.5426: real time      0.0473
       DOS:  cpu time      0.0010: real time      0.0001
    CHARGE:  cpu time      0.0697: real time      0.0061
    MIXING:  cpu time      0.0116: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.9985: real time      0.0867

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.4108375E-03  (-0.5339620E-04)
 number of electron       8.0000019 magnetization      -0.0000076     -0.0000076     -0.0000076
 augmentation part       -0.4168222 magnetization      -0.0000052     -0.0000052     -0.0000052

 Broyden mixing:
  rms(total) = 0.25862E-02    rms(broyden)= 0.25855E-02
  rms(prec ) = 0.44817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3587
  2.6520  2.3882  0.9981  0.7980  0.6907  0.6253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -17.23182676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.73885169
  PAW double counting   =      2247.78881351    -2212.82907999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.72060662
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05091028 eV

  energy without entropy =       -8.05091028  energy(sigma->0) =       -8.05091028


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




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


    POTLOK:  cpu time      0.2995: real time      0.0255
    SETDIJ:  cpu time      0.0655: real time      0.0059
     EDDAV:  cpu time      0.5992: real time      0.0512
       DOS:  cpu time      0.0010: real time      0.0001
    CHARGE:  cpu time      0.0756: real time      0.0063
    MIXING:  cpu time      0.0114: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0504: real time      0.0898

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.2380773E-04  (-0.3000613E-05)
 number of electron       8.0000019 magnetization       0.0000028      0.0000028      0.0000028
 augmentation part       -0.4168156 magnetization       0.0000006      0.0000006      0.0000006

 Broyden mixing:
  rms(total) = 0.15191E-02    rms(broyden)= 0.15190E-02
  rms(prec ) = 0.26799E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4163
  2.6807  2.0697  2.0697  0.9973  0.7933  0.6825  0.6212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -17.24083190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.73800243
  PAW double counting   =      2245.15944537    -2210.20031784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.72934466
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05093409 eV

  energy without entropy =       -8.05093409  energy(sigma->0) =       -8.05093409


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




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


    POTLOK:  cpu time      0.2935: real time      0.0252
    SETDIJ:  cpu time      0.0744: real time      0.0063
     EDDAV:  cpu time      0.7209: real time      0.0644
       DOS:  cpu time      0.0010: real time      0.0001
    CHARGE:  cpu time      0.0719: real time      0.0060
    MIXING:  cpu time      0.0118: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1736: real time      0.1030

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1466658E-04  (-0.1236816E-05)
 number of electron       8.0000019 magnetization       0.0000006      0.0000006      0.0000006
 augmentation part       -0.4167781 magnetization       0.0000030      0.0000030      0.0000030

 Broyden mixing:
  rms(total) = 0.50748E-03    rms(broyden)= 0.50738E-03
  rms(prec ) = 0.64176E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4679
  3.0936  2.3978  2.3978  1.0013  0.8355  0.7393  0.6121  0.6654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -17.25364001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.73678027
  PAW double counting   =      2242.35880164    -2207.40050190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.74174374
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05094876 eV

  energy without entropy =       -8.05094876  energy(sigma->0) =       -8.05094876


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




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


    POTLOK:  cpu time      0.2937: real time      0.0257
    SETDIJ:  cpu time      0.0712: real time      0.0060
     EDDAV:  cpu time      0.5047: real time      0.0432
       DOS:  cpu time      0.0011: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.8706: real time      0.0749

 eigenvalue-minimisations  :   130
 total energy-change (2. order) :-0.8375359E-06  (-0.8777810E-07)
 number of electron       8.0000019 magnetization       0.0000006      0.0000006      0.0000006
 augmentation part       -0.4167781 magnetization       0.0000030      0.0000030      0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29318037
  Ewald energy   TEWEN  =      -226.94490223
  -Hartree energ DENC   =       -17.25545145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.73654880
  PAW double counting   =      2242.87203299    -2207.91361098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.74320061
  atomic energy  EATOM  =       205.89114989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.05094959 eV

  energy without entropy =       -8.05094959  energy(sigma->0) =       -8.05094959


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1815       2 -83.1815



 E-fermi :   6.1864     XC(G=0):  -9.1490     alpha+bet :-11.7317

 Fermi energy:         6.1863600222

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9782      1.00000
      2      -5.9781      1.00000
      3       6.0363      1.00000
      4       6.0363      1.00000
      5       6.0794      1.00000
      6       6.0794      1.00000
      7       6.0794      1.00000
      8       6.0794      1.00000
      9       8.4601      0.00000
     10       8.4602      0.00000
     11       8.4932      0.00000
     12       8.4932      0.00000
     13       8.4933      0.00000
     14       8.4933      0.00000
     15       9.0936      0.00000
     16       9.0937      0.00000
     17      13.7924      0.00000
     18      13.7926      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6648      1.00000
      2      -3.6648      1.00000
      3      -1.0205      1.00000
      4      -1.0205      1.00000
      5       4.7550      1.00000
      6       4.7551      1.00000
      7       4.7843      1.00000
      8       4.7843      1.00000
      9       7.4313      0.00000
     10       7.4314      0.00000
     11       9.3581      0.00000
     12       9.3581      0.00000
     13       9.3718      0.00000
     14       9.3718      0.00000
     15      13.6005      0.00000
     16      13.6005      0.00000
     17      17.3116      0.00000
     18      17.3142      0.00000

 k-point     3 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.6648      1.00000
      2      -3.6648      1.00000
      3      -1.0205      1.00000
      4      -1.0205      1.00000
      5       4.7550      1.00000
      6       4.7551      1.00000
      7       4.7843      1.00000
      8       4.7843      1.00000
      9       7.4313      0.00000
     10       7.4313      0.00000
     11       9.3580      0.00000
     12       9.3581      0.00000
     13       9.3717      0.00000
     14       9.3718      0.00000
     15      13.6005      0.00000
     16      13.6005      0.00000
     17      17.3115      0.00000
     18      17.3140      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.8663      1.00000
      2      -1.8663      1.00000
      3      -1.8663      1.00000
      4      -1.8662      1.00000
      5       3.0896      1.00000
      6       3.0896      1.00000
      7       3.0896      1.00000
      8       3.0896      1.00000
      9       6.7114      0.00000
     10       6.7114      0.00000
     11       6.7114      0.00000
     12       6.7114      0.00000
     13      16.0233      0.00000
     14      16.0234      0.00000
     15      16.0235      0.00000
     16      16.0236      0.00000
     17      17.7845      0.00000
     18      17.7845      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

 soft charge-density along one line, spin component           3
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           4
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.409   0.000  25.684   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
 25.684   0.000  35.838   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   4.177   0.000  -0.000   0.000  -0.000   0.010   7.784   0.000  -0.000   0.000  -0.000   0.019
  0.000   0.000   0.000   0.000  -0.000   0.000   4.177   0.000  -0.000  -0.000  -0.000   0.000   7.784   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.010  -0.000  -0.000   4.177   0.000  -0.000  -0.019  -0.000  -0.000   7.784   0.000
  0.000   0.000   0.000   0.000   7.784   0.000  -0.000   0.000  -0.000   0.019  14.515   0.000  -0.000   0.000  -0.000   0.035
  0.000   0.000   0.000   0.000  -0.000   0.000   7.784   0.000  -0.000  -0.000  -0.000   0.000  14.515   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.019  -0.000  -0.000   7.784   0.000  -0.000  -0.035  -0.000  -0.000  14.515   0.000
 pseudopotential strength 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   0.000  -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  -0.010  -0.000   0.000  -0.000   0.000  -0.000  -0.019  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.010  -0.000   0.000  -0.010   0.000  -0.000   0.019  -0.000   0.000  -0.019   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.010   0.000  -0.000   0.000  -0.000   0.000   0.019   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.019  -0.000   0.000  -0.000   0.000  -0.000  -0.035  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.019  -0.000   0.000  -0.019   0.000  -0.000   0.035  -0.000   0.000  -0.035   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.019   0.000  -0.000   0.000  -0.000   0.000   0.035   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           3
 -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  -0.010  -0.000  -0.000  -0.000  -0.000  -0.000  -0.019  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.010  -0.000  -0.000   0.010  -0.000  -0.000   0.019  -0.000  -0.000   0.019  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.010  -0.000  -0.000  -0.000  -0.000  -0.000  -0.019  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.019  -0.000  -0.000  -0.000  -0.000  -0.000  -0.035  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.019  -0.000  -0.000   0.019  -0.000  -0.000   0.035  -0.000  -0.000   0.035  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.019  -0.000  -0.000  -0.000  -0.000  -0.000  -0.035  -0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           4
 18.409   0.000  25.684   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
 25.684   0.000  35.838   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   4.177   0.000  -0.000   0.000  -0.000  -0.010   7.784   0.000  -0.000   0.000  -0.000  -0.019
 -0.000   0.000  -0.000   0.000  -0.000   0.000   4.177   0.000  -0.000  -0.000  -0.000   0.000   7.784   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.010  -0.000  -0.000   4.177   0.000  -0.000   0.019  -0.000  -0.000   7.784   0.000
 -0.000   0.000  -0.000   0.000   7.784   0.000  -0.000   0.000  -0.000  -0.019  14.515   0.000  -0.000   0.000  -0.000  -0.035
 -0.000   0.000  -0.000   0.000  -0.000   0.000   7.784   0.000  -0.000  -0.000  -0.000   0.000  14.515   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.019  -0.000  -0.000   7.784   0.000  -0.000   0.035  -0.000  -0.000  14.515   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.031  -0.816  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.816   0.288   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   7.225  -0.000  -0.000  -2.396   0.000   0.000
 -0.000   0.000  -0.000   7.225  -0.000   0.000  -2.396   0.000
 -0.000   0.000  -0.000  -0.000   7.225   0.000   0.000  -2.396
  0.000  -0.000  -2.396   0.000   0.000   0.800  -0.000  -0.000
  0.000  -0.000   0.000  -2.396   0.000  -0.000   0.800  -0.000
  0.000  -0.000   0.000   0.000  -2.396  -0.000  -0.000   0.800
 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   0.000   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
 total augmentation occupancy for first ion, spin component:           3
 -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
 total augmentation occupancy for first ion, spin component:           4
 -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        0.644   1.109   0.000   1.752
    2        0.644   1.109   0.000   1.752
--------------------------------------------------
tot          1.287   2.217   0.000   3.505



 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
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000



 magnetization (y)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000



 magnetization (z)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000

    CHARGE:  cpu time      0.0737: real time      0.0062
    FORLOC:  cpu time      0.0063: real time      0.0005
    FORNL :  cpu time      0.0680: real time      0.0060
    STRESS:  cpu time      0.2106: real time      0.0180
    FORCOR:  cpu time      0.2849: real time      0.0247
    FORHAR:  cpu time      0.0250: real time      0.0022
    MIXING:  cpu time      0.0141: real time      0.0012
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29318     3.29318     3.29318
  Ewald     -75.64833   -75.64833   -75.64833     0.00000    -0.00000     0.00000
  Hartree     5.75191     5.75191     5.75191    -0.00001    -0.00001    -0.00001
  E(xc)     -25.51252   -25.51252   -25.51252    -0.00001    -0.00001    -0.00001
  Local     -30.12986   -30.12986   -30.12986     0.00008     0.00008     0.00008
  n-local    76.49930    76.49931    71.77904     0.99846    -1.99686     0.99847
  augment   -10.61438   -10.61438   -10.61438    -0.00009    -0.00009    -0.00009
  Kinetic    61.24591    61.24590    55.57087     1.80508    -3.61010     1.80508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.42009     1.42009     1.42009     0.00001     0.00001     0.00001
  in kB      55.64529    55.64529    55.64529     0.00035     0.00035     0.00035
  external pressure =       55.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      100.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734363998  2.734363998    -0.182857879  0.182857879  0.182857879
     2.734363998  0.000000000  2.734363998     0.182857879 -0.182857879  0.182857879
     2.734363998  2.734363998  0.000000000     0.182857879  0.182857879 -0.182857879

  length of vectors
     3.866974650  3.866974650  3.866974650     0.316719136  0.316719136  0.316719136


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.675E-04 -.675E-04 -.675E-04   0.494E-15 -.506E-15 -.141E-13   0.563E-04 0.563E-04 0.563E-04   0.176E-04 0.176E-04 0.176E-04
   0.675E-04 0.675E-04 0.675E-04   -.327E-15 -.219E-15 0.141E-13   -.563E-04 -.563E-04 -.563E-04   -.176E-04 -.176E-04 -.176E-04
 -----------------------------------------------------------------------------------------------
   -.903E-14 -.215E-14 -.146E-13   0.167E-15 -.725E-15 0.269E-16   0.702E-17 0.702E-17 0.671E-18   0.123E-14 -.396E-16 -.882E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000006      0.000006      0.000006
      1.36718      1.36718      1.36718        -0.000006     -0.000006     -0.000006
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.05094959 eV

  energy  without entropy=       -8.05094959  energy(sigma->0) =       -8.05094959



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


    POTLOK:  cpu time      0.3698: real time      0.0316


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


 writing wavefunctions
     LOOP+:  cpu time     15.9431: real time      1.4473
    4ORBIT:  cpu time      0.0001: real time      0.0002

 Spin-Orbit-Coupling matrix elements

 Ion:    1  E_soc:     -0.0002492
 l=   1
     0.0000000    -0.0000415    -0.0000415
    -0.0000415     0.0000000    -0.0000415
    -0.0000415    -0.0000415     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    2  E_soc:     -0.0002492
 l=   1
     0.0000000    -0.0000415    -0.0000415
    -0.0000415     0.0000000    -0.0000415
    -0.0000415    -0.0000415     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.644   1.109   0.000   1.752
    2        0.644   1.109   0.000   1.752
--------------------------------------------------
tot          1.287   2.217   0.000   3.505



 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
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000



 magnetization (y)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000



 magnetization (z)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000


 total amount of memory used by VASP MPI-rank0    37054. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :         26. kBytes
   fftplans  :       1488. kBytes
   grid      :       5268. kBytes
   one-center:         24. kBytes
   wavefun   :        248. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       16.394
                            User time (sec):        6.034
                          System time (sec):       10.359
                         Elapsed time (sec):        4.455
  
                   Maximum memory used (kb):       50776.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        16925
                          Major page faults:          222
                 Voluntary context switches:         1674
