 vasp.6.2.0 18Jan21 (build May 29 2021 13:05:38) complex                         
 executed on             LinuxGNU date 2022.01.14  12:02:19
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   EDIFF = 1e-09
   ENCUT = 240
   IBRION = 1
   ISIF = 3
   ISMEAR = 0
   ISPIN = 2
   LORBIT = 10
   MAGMOM = 0.646
   NELM = 15
   NSW = 5
   NUPDOWN = 2
   POTIM = 0.1
   SIGMA = 0.1

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   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=    0.0061 (will be added to EATOM!!)


 POSCAR: # Compound: Si. Old comment: Si
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0

 POSCAR: # Compound: Si. Old comment: Si
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.100  0.000  0.000-

  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.7367544200
  
  Lattice vectors:
  
 A1 = (   2.3683772100,   2.3683772100,   0.0000000000)
 A2 = (   0.0000000000,   2.3683772100,   2.3683772100)
 A3 = (   2.3683772100,   0.0000000000,   2.3683772100)


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  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.
 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  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.
 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 48 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The overall configuration has the point symmetry C_2v.
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      26.5695

  direct lattice vectors                    reciprocal lattice vectors
     2.368377210  2.368377210  0.000000000     0.211115019  0.211115019 -0.211115019
     0.000000000  2.368377210  2.368377210    -0.211115019  0.211115019  0.211115019
     2.368377210  0.000000000  2.368377210     0.211115019 -0.211115019  0.211115019

  length of vectors
     3.349391171  3.349391171  3.349391171     0.365661939  0.365661939  0.365661939

  position of ions in fractional coordinates (direct lattice)
     0.100000000  0.000000000  1.000000000

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

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



 KPOINTS: # No comment                            

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    8    8    8

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.026389377  0.026389377 -0.026389377     0.125000000 -0.000000000 -0.000000000
    -0.026389377  0.026389377  0.026389377    -0.000000000  0.125000000  0.000000000
     0.026389377 -0.026389377  0.026389377     0.000000000  0.000000000  0.125000000

  Length of vectors
     0.045707742  0.045707742  0.045707742

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     29 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      8.000000
  0.250000  0.000000  0.000000      8.000000
  0.375000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.125000  0.125000  0.000000      6.000000
  0.250000  0.125000  0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.000000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.125000  0.125000  0.000000     12.000000
  0.250000  0.250000  0.000000      6.000000
  0.375000  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     24.000000
 -0.375000  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.375000  0.375000  0.000000      6.000000
  0.500000  0.375000  0.000000     24.000000
 -0.375000  0.375000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.375000  0.250000  0.125000     24.000000
  0.500000  0.250000  0.125000     48.000000
 -0.375000  0.250000  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
 -0.375000  0.375000  0.125000     48.000000
 -0.250000  0.375000  0.125000     24.000000
 -0.375000  0.500000  0.125000     12.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.026389  0.026389 -0.026389      8.000000
  0.052779  0.052779 -0.052779      8.000000
  0.079168  0.079168 -0.079168      8.000000
  0.105558  0.105558 -0.105558      4.000000
  0.000000  0.052779  0.000000      6.000000
  0.026389  0.079168 -0.026389     24.000000
  0.052779  0.105558 -0.052779     24.000000
  0.079168  0.131947 -0.079168     24.000000
 -0.105558 -0.052779  0.105558     24.000000
 -0.079168 -0.026389  0.079168     24.000000
 -0.052779  0.000000  0.052779     12.000000
  0.000000  0.105558  0.000000      6.000000
  0.026389  0.131947 -0.026389     24.000000
  0.052779  0.158336 -0.052779     24.000000
 -0.131947 -0.026389  0.131947     24.000000
 -0.105558  0.000000  0.105558     12.000000
  0.000000  0.158336  0.000000      6.000000
  0.026389  0.184726 -0.026389     24.000000
 -0.158336  0.000000  0.158336     12.000000
  0.000000  0.211115  0.000000      3.000000
  0.052779  0.105558  0.000000     24.000000
  0.079168  0.131947 -0.026389     48.000000
 -0.105558 -0.052779  0.158336     24.000000
  0.052779  0.158336  0.000000     24.000000
 -0.131947 -0.026389  0.184726     48.000000
 -0.105558  0.000000  0.158336     24.000000
 -0.158336  0.000000  0.211115     12.000000
 -0.105558  0.000000  0.211115      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     29   k-points in BZ     NKDIM =     29   number of bands    NBANDS=      6
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   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=   3652
   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 =               1
   NGX,Y,Z   is equivalent  to a cutoff of   6.95,  6.95,  6.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.90, 13.90, 13.90 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  # Compound: Si. Old comment: Si         

 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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  240.0 eV  17.64 Ry    4.20 a.u.   4.23  4.23  4.23*2*pi/ulx,y,z
   ENINI  =  240.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     15;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-08   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-07   stopping-criterion for IOM
   NSW    =      5    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      5    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    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  = 0.1000    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 = 0.63E+47 mass=  -0.256E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       4.0000    total number of electrons
   NUPDOWN=       2.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.10  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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.42E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.57       179.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.870898  1.645759 10.319520  0.758463
  Thomas-Fermi vector in A             =   1.989929

 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       =     10    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



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      240.00
  volume of cell :       26.57
      direct lattice vectors                 reciprocal lattice vectors
     2.368377210  2.368377210  0.000000000     0.211115019  0.211115019 -0.211115019
     0.000000000  2.368377210  2.368377210    -0.211115019  0.211115019  0.211115019
     2.368377210  0.000000000  2.368377210     0.211115019 -0.211115019  0.211115019

  length of vectors
     3.349391171  3.349391171  3.349391171     0.365661939  0.365661939  0.365661939



 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.02638938  0.02638938 -0.02638938       0.016
   0.05277875  0.05277875 -0.05277875       0.016
   0.07916813  0.07916813 -0.07916813       0.016
   0.10555751  0.10555751 -0.10555751       0.008
   0.00000000  0.05277875  0.00000000       0.012
   0.02638938  0.07916813 -0.02638938       0.047
   0.05277875  0.10555751 -0.05277875       0.047
   0.07916813  0.13194689 -0.07916813       0.047
  -0.10555751 -0.05277875  0.10555751       0.047
  -0.07916813 -0.02638938  0.07916813       0.047
  -0.05277875  0.00000000  0.05277875       0.023
   0.00000000  0.10555751  0.00000000       0.012
   0.02638938  0.13194689 -0.02638938       0.047
   0.05277875  0.15833626 -0.05277875       0.047
  -0.13194689 -0.02638938  0.13194689       0.047
  -0.10555751  0.00000000  0.10555751       0.023
   0.00000000  0.15833626  0.00000000       0.012
   0.02638938  0.18472564 -0.02638938       0.047
  -0.15833626  0.00000000  0.15833626       0.023
   0.00000000  0.21111502  0.00000000       0.006
   0.05277875  0.10555751  0.00000000       0.047
   0.07916813  0.13194689 -0.02638938       0.094
  -0.10555751 -0.05277875  0.15833626       0.047
   0.05277875  0.15833626  0.00000000       0.047
  -0.13194689 -0.02638938  0.18472564       0.094
  -0.10555751  0.00000000  0.15833626       0.047
  -0.15833626  0.00000000  0.21111502       0.023
  -0.10555751  0.00000000  0.21111502       0.012

 k-points in reciprocal lattice and weights: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.016
   0.37500000  0.00000000  0.00000000       0.016
   0.50000000  0.00000000  0.00000000       0.008
   0.12500000  0.12500000  0.00000000       0.012
   0.25000000  0.12500000  0.00000000       0.047
   0.37500000  0.12500000  0.00000000       0.047
   0.50000000  0.12500000  0.00000000       0.047
  -0.37500000  0.12500000  0.00000000       0.047
  -0.25000000  0.12500000  0.00000000       0.047
  -0.12500000  0.12500000  0.00000000       0.023
   0.25000000  0.25000000  0.00000000       0.012
   0.37500000  0.25000000  0.00000000       0.047
   0.50000000  0.25000000  0.00000000       0.047
  -0.37500000  0.25000000  0.00000000       0.047
  -0.25000000  0.25000000  0.00000000       0.023
   0.37500000  0.37500000  0.00000000       0.012
   0.50000000  0.37500000  0.00000000       0.047
  -0.37500000  0.37500000  0.00000000       0.023
   0.50000000  0.50000000  0.00000000       0.006
   0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.25000000  0.12500000       0.094
  -0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.37500000  0.12500000       0.047
  -0.37500000  0.37500000  0.12500000       0.094
  -0.25000000  0.37500000  0.12500000       0.047
  -0.37500000  0.50000000  0.12500000       0.023
  -0.25000000  0.50000000  0.25000000       0.012

 position of ions in fractional coordinates (direct lattice) 
   0.10000000  0.00000000  0.00000000

 position of ions in cartesian coordinates  (Angst):
   0.23683772  0.23683772  0.00000000



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     229
 k-point   2 :   0.1250 0.0000 0.0000  plane waves:     232
 k-point   3 :   0.2500 0.0000 0.0000  plane waves:     223
 k-point   4 :   0.3750 0.0000 0.0000  plane waves:     226
 k-point   5 :   0.5000 0.0000 0.0000  plane waves:     228
 k-point   6 :   0.1250 0.1250 0.0000  plane waves:     226
 k-point   7 :   0.2500 0.1250 0.0000  plane waves:     222
 k-point   8 :   0.3750 0.1250 0.0000  plane waves:     228
 k-point   9 :   0.5000 0.1250 0.0000  plane waves:     226
 k-point  10 :  -0.3750 0.1250 0.0000  plane waves:     228
 k-point  11 :  -0.2500 0.1250 0.0000  plane waves:     223
 k-point  12 :  -0.1250 0.1250 0.0000  plane waves:     216
 k-point  13 :   0.2500 0.2500 0.0000  plane waves:     218
 k-point  14 :   0.3750 0.2500 0.0000  plane waves:     220
 k-point  15 :   0.5000 0.2500 0.0000  plane waves:     226
 k-point  16 :  -0.3750 0.2500 0.0000  plane waves:     229
 k-point  17 :  -0.2500 0.2500 0.0000  plane waves:     222
 k-point  18 :   0.3750 0.3750 0.0000  plane waves:     222
 k-point  19 :   0.5000 0.3750 0.0000  plane waves:     225
 k-point  20 :  -0.3750 0.3750 0.0000  plane waves:     224
 k-point  21 :   0.5000 0.5000 0.0000  plane waves:     222
 k-point  22 :   0.3750 0.2500 0.1250  plane waves:     219
 k-point  23 :   0.5000 0.2500 0.1250  plane waves:     228
 k-point  24 :  -0.3750 0.2500 0.1250  plane waves:     224
 k-point  25 :   0.5000 0.3750 0.1250  plane waves:     226
 k-point  26 :  -0.3750 0.3750 0.1250  plane waves:     223
 k-point  27 :  -0.2500 0.3750 0.1250  plane waves:     223
 k-point  28 :  -0.3750 0.5000 0.1250  plane waves:     226
 k-point  29 :  -0.2500 0.5000 0.2500  plane waves:     224

 maximum and minimum number of plane-waves per node :       232      216

 maximum number of plane-waves:       232
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -4


 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    34470. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        434. kBytes
   fftplans  :        800. kBytes
   grid      :       1894. kBytes
   one-center:          6. kBytes
   wavefun   :       1336. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 28   NGY  = 28   NGZ  = 28)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       4.0000000 magnetization       0.6460000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3333 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.594
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0002: real time    0.0002


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


    POTLOK:  cpu time    0.0148: real time    0.0148
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0413: real time    0.0413
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0592: real time    0.0592

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.2255923E+01  (-0.8387703E+02)
 number of electron       4.0000000 magnetization       0.6460000
 augmentation part        4.0000000 magnetization       0.6460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.26928651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.05376634
  PAW double counting   =        88.08669781      -70.49078750
  entropy T*S    EENTRO =        -0.00102564
  eigenvalues    EBANDS =         5.16058965
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.25592257 eV

  energy without entropy =        2.25694820  energy(sigma->0) =        2.25643538


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




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


     EDDAV:  cpu time    0.0507: real time    0.0507
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0512: real time    0.0512

 eigenvalue-minimisations  :   978
 total energy-change (2. order) :-0.3750105E+01  (-0.3424580E+01)
 number of electron       4.0000000 magnetization       0.6460000
 augmentation part        4.0000000 magnetization       0.6460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.26928651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.05376634
  PAW double counting   =        88.08669781      -70.49078750
  entropy T*S    EENTRO =        -0.00405530
  eigenvalues    EBANDS =         1.41351438
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49418236 eV

  energy without entropy =       -1.49012707  energy(sigma->0) =       -1.49215472


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




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


     EDDAV:  cpu time    0.0433: real time    0.0433
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0437: real time    0.0437

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.4750347E-01  (-0.4655412E-01)
 number of electron       4.0000000 magnetization       0.6460000
 augmentation part        4.0000000 magnetization       0.6460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.26928651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.05376634
  PAW double counting   =        88.08669781      -70.49078750
  entropy T*S    EENTRO =        -0.00456286
  eigenvalues    EBANDS =         1.36651848
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.54168583 eV

  energy without entropy =       -1.53712297  energy(sigma->0) =       -1.53940440


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




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


     EDDAV:  cpu time    0.0548: real time    0.0548
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0553: real time    0.0553

 eigenvalue-minimisations  :  1044
 total energy-change (2. order) :-0.1194074E-03  (-0.1193757E-03)
 number of electron       4.0000000 magnetization       0.6460000
 augmentation part        4.0000000 magnetization       0.6460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.26928651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.05376634
  PAW double counting   =        88.08669781      -70.49078750
  entropy T*S    EENTRO =        -0.00456268
  eigenvalues    EBANDS =         1.36639889
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.54180524 eV

  energy without entropy =       -1.53724256  energy(sigma->0) =       -1.53952390


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




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


     EDDAV:  cpu time    0.0463: real time    0.0463
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0506: real time    0.0506

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3202501E-06  (-0.3202646E-06)
 number of electron       3.9999998 magnetization       2.4673552
 augmentation part       -0.2613251 magnetization       0.4080679

 Broyden mixing:
  rms(total) = 0.31104E+00    rms(broyden)= 0.31104E+00
  rms(prec ) = 0.32709E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.26928651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.05376634
  PAW double counting   =        88.08669781      -70.49078750
  entropy T*S    EENTRO =        -0.00456268
  eigenvalues    EBANDS =         1.36639857
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.54180556 eV

  energy without entropy =       -1.53724288  energy(sigma->0) =       -1.53952422


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




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


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0417: real time    0.0417
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0620: real time    0.0620

 eigenvalue-minimisations  :   756
 total energy-change (2. order) :-0.3992039E+00  (-0.1139135E-01)
 number of electron       3.9999998 magnetization       1.9911539
 augmentation part       -0.2667457 magnetization      -0.0570772

 Broyden mixing:
  rms(total) = 0.13203E+00    rms(broyden)= 0.13203E+00
  rms(prec ) = 0.13688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7283
  0.7283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.16641572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.44940105
  PAW double counting   =       103.51066240      -85.89352430
  entropy T*S    EENTRO =        -0.00456570
  eigenvalues    EBANDS =         0.23873386
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.94100941 eV

  energy without entropy =       -1.93644371  energy(sigma->0) =       -1.93872656


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




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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0392: real time    0.0392
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0596: real time    0.0596

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.5154065E-01  (-0.9063038E-03)
 number of electron       3.9999998 magnetization       1.9827795
 augmentation part       -0.2654352 magnetization      -0.0678770

 Broyden mixing:
  rms(total) = 0.42972E-01    rms(broyden)= 0.42972E-01
  rms(prec ) = 0.57074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7444
  0.7879  0.7009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.14514147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69821878
  PAW double counting   =       122.44212821     -104.83447029
  entropy T*S    EENTRO =        -0.00456628
  eigenvalues    EBANDS =         0.42421743
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99255006 eV

  energy without entropy =       -1.98798379  energy(sigma->0) =       -1.99026692


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




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


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0482: real time    0.0482
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0690: real time    0.0690

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.8696397E-04  (-0.6290704E-04)
 number of electron       3.9999998 magnetization       1.9970681
 augmentation part       -0.2659849 magnetization      -0.0535929

 Broyden mixing:
  rms(total) = 0.23800E-01    rms(broyden)= 0.23800E-01
  rms(prec ) = 0.30638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1662
  2.1370  0.7325  0.6291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.10591767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.70075322
  PAW double counting   =       135.46566267     -117.85371863
  entropy T*S    EENTRO =        -0.00456343
  eigenvalues    EBANDS =         0.38332607
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99246310 eV

  energy without entropy =       -1.98789967  energy(sigma->0) =       -1.99018138


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




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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0463: real time    0.0463
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0669: real time    0.0669

 eigenvalue-minimisations  :   846
 total energy-change (2. order) :-0.1821500E-04  (-0.4469762E-04)
 number of electron       3.9999998 magnetization       2.0008506
 augmentation part       -0.2664405 magnetization      -0.0500303

 Broyden mixing:
  rms(total) = 0.34092E-02    rms(broyden)= 0.34092E-02
  rms(prec ) = 0.40110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1468
  2.2652  0.9768  0.7374  0.6077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.06568229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69793300
  PAW double counting   =       149.37195328     -131.76006104
  entropy T*S    EENTRO =        -0.00455696
  eigenvalues    EBANDS =         0.34029760
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99248131 eV

  energy without entropy =       -1.98792436  energy(sigma->0) =       -1.99020284


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




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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0522: real time    0.0522
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0733: real time    0.0733

 eigenvalue-minimisations  :   948
 total energy-change (2. order) :-0.1429996E-05  (-0.1128769E-05)
 number of electron       3.9999998 magnetization       1.9998526
 augmentation part       -0.2664430 magnetization      -0.0509992

 Broyden mixing:
  rms(total) = 0.12826E-02    rms(broyden)= 0.12826E-02
  rms(prec ) = 0.20276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1155
  2.2525  1.2218  0.6100  0.7467  0.7467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.06733299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69644627
  PAW double counting   =       148.48169035     -130.87050329
  entropy T*S    EENTRO =        -0.00455649
  eigenvalues    EBANDS =         0.34116484
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99248274 eV

  energy without entropy =       -1.98792625  energy(sigma->0) =       -1.99020450


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




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


    POTLOK:  cpu time    0.0175: real time    0.0175
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0429: real time    0.0429
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0677: real time    0.0677

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.7781402E-05  (-0.4000931E-06)
 number of electron       3.9999998 magnetization       2.0000063
 augmentation part       -0.2664430 magnetization      -0.0508428

 Broyden mixing:
  rms(total) = 0.67256E-03    rms(broyden)= 0.67256E-03
  rms(prec ) = 0.96538E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3176
  2.4405  2.4405  0.9682  0.6212  0.7444  0.6908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.06767585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69633578
  PAW double counting   =       147.94447949     -130.33384178
  entropy T*S    EENTRO =        -0.00455680
  eigenvalues    EBANDS =         0.34193909
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249053 eV

  energy without entropy =       -1.98793372  energy(sigma->0) =       -1.99021212


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




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


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0509: real time    0.0509
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0715: real time    0.0715

 eigenvalue-minimisations  :   948
 total energy-change (2. order) : 0.1011945E-06  (-0.1572435E-06)
 number of electron       3.9999998 magnetization       2.0000024
 augmentation part       -0.2664414 magnetization      -0.0508589

 Broyden mixing:
  rms(total) = 0.98032E-04    rms(broyden)= 0.98031E-04
  rms(prec ) = 0.12218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2617
  2.6421  2.3386  0.9819  0.8352  0.6224  0.6703  0.7416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.06746146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69643030
  PAW double counting   =       147.78388727     -130.17367428
  entropy T*S    EENTRO =        -0.00455703
  eigenvalues    EBANDS =         0.34224428
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249042 eV

  energy without entropy =       -1.98793339  energy(sigma->0) =       -1.99021191


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




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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0474: real time    0.0474
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0680: real time    0.0680

 eigenvalue-minimisations  :   882
 total energy-change (2. order) :-0.1967852E-07  (-0.5376840E-08)
 number of electron       3.9999998 magnetization       1.9999905
 augmentation part       -0.2664419 magnetization      -0.0508705

 Broyden mixing:
  rms(total) = 0.51387E-04    rms(broyden)= 0.51387E-04
  rms(prec ) = 0.67344E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2412
  2.6353  2.3253  1.2204  0.9780  0.7546  0.7324  0.6227  0.6608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.06736328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69644057
  PAW double counting   =       147.81565098     -130.20537905
  entropy T*S    EENTRO =        -0.00455697
  eigenvalues    EBANDS =         0.34209734
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249044 eV

  energy without entropy =       -1.98793347  energy(sigma->0) =       -1.99021196


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




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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0506: real time    0.0506
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0712: real time    0.0712

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.8139487E-07  (-0.4688629E-09)
 number of electron       3.9999998 magnetization       1.9999987
 augmentation part       -0.2664431 magnetization      -0.0508623

 Broyden mixing:
  rms(total) = 0.24337E-04    rms(broyden)= 0.24337E-04
  rms(prec ) = 0.32288E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3410
  2.6124  2.6124  2.2968  1.0061  0.8781  0.7439  0.6772  0.6180  0.6244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.06732980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69645882
  PAW double counting   =       147.81645722     -130.20612149
  entropy T*S    EENTRO =        -0.00455695
  eigenvalues    EBANDS =         0.34201837
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249036 eV

  energy without entropy =       -1.98793341  energy(sigma->0) =       -1.99021189


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




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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0426: real time    0.0426
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0597: real time    0.0597

 eigenvalue-minimisations  :   738
 total energy-change (2. order) :-0.4436458E-08  (-0.1694870E-09)
 number of electron       3.9999998 magnetization       1.9999987
 augmentation part       -0.2664431 magnetization      -0.0508623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698621
  Ewald energy   TEWEN  =      -111.50426168
  -Hartree energ DENC   =        -3.06735642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69645672
  PAW double counting   =       147.80333023     -130.19299459
  entropy T*S    EENTRO =        -0.00455697
  eigenvalues    EBANDS =         0.34204299
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249037 eV

  energy without entropy =       -1.98793340  energy(sigma->0) =       -1.99021188


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.1192



 E-fermi :   0.5572     XC(G=0):  -8.6043     alpha+bet : -9.0271

 Fermi energy:         5.6442999596

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8773      1.00000
      2       8.6389      0.00000
      3       8.6389      0.00000
      4       8.6389      0.00000
      5      12.9909      0.00000
      6      12.9909      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5922      1.00000
      2       6.8225      0.00000
      3       8.3539      0.00000
      4       8.3539      0.00000
      5      12.6433      0.00000
      6      13.4965      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7519      1.00000
      2       3.7462      1.00000
      3       7.8713      0.00000
      4       7.8713      0.00000
      5      12.0113      0.00000
      6      13.5066      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4448      1.00000
      2       0.9207      1.00000
      3       7.5423      0.00000
      4       7.5423      0.00000
      5      11.6142      0.00000
      6      12.6801      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3960      1.00000
      2      -0.6511      1.00000
      3       7.4345      0.00000
      4       7.4345      0.00000
      5      11.4942      0.00000
      6      12.3296      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.4968      1.00000
      2       7.5091      0.00000
      3       7.6452      0.00000
      4       7.6453      0.00000
      5      11.5401      0.00000
      6      14.3262      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8400      1.00000
      2       4.8920      1.00000
      3       7.0062      0.00000
      4       7.3443      0.00000
      5      11.4105      0.00000
      6      13.0341      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6734      1.00000
      2       1.9969      1.00000
      3       6.5977      0.00000
      4       6.7154      0.00000
      5      11.0416      0.00000
      6      13.2333      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3377      1.00000
      2      -0.1814      1.00000
      3       5.9468      0.00001
      4       6.8277      0.00000
      5      10.9406      0.00000
      6      13.1644      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7363      1.00000
      2       0.3914      1.00000
      3       5.5963      0.75136
      4       7.2937      0.00000
      5      11.5039      0.00000
      6      13.0812      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1136      1.00000
      2       2.9353      1.00000
      3       5.6663      0.37801
      4       7.9637      0.00000
      5      12.6016      0.00000
      6      13.1790      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1210      1.00000
      2       5.6540      0.44561
      3       6.4433      0.00000
      4       8.4986      0.00000
      5      12.9589      0.00000
      6      13.7620      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3714      1.00000
      2       5.1525      1.00000
      3       6.2095      0.00000
      4       6.2095      0.00000
      5       9.7425      0.00000
      6      10.8087      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3788      1.00000
      2       3.1530      1.00000
      3       5.0426      1.00000
      4       5.7971      0.01536
      5       9.5154      0.00000
      6      10.9544      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0463      1.00000
      2       0.9755      1.00000
      3       3.7779      1.00000
      4       5.8431      0.00247
      5       9.3986      0.00000
      6      13.3155      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.7064      1.00000
      2       0.5477      1.00000
      3       3.0261      1.00000
      4       6.3355      0.00000
      5       9.9438      0.00000
      6      15.2467      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9831      1.00000
      2       2.3369      1.00000
      3       3.1440      1.00000
      4       7.1695      0.00000
      5      11.1023      0.00000
      6      14.7675      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.5789      1.00000
      2       2.3043      1.00000
      3       5.2380      1.00000
      4       5.2381      1.00000
      5       8.5816      0.00000
      6       8.6875      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4314      1.00000
      2       1.0354      1.00000
      3       3.5991      1.00000
      4       5.1463      1.00000
      5       8.4294      0.00000
      6      10.1100      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8799      1.00000
      2       0.9471      1.00000
      3       1.7723      1.00000
      4       5.5326      0.94284
      5       8.8754      0.00000
      6      13.1023      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9090      1.00000
      2       0.1974      1.00000
      3       4.9033      1.00000
      4       4.9033      1.00000
      5       8.0397      0.00000
      6       8.1866      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.0139      1.00000
      2       3.8513      1.00000
      3       4.8436      1.00000
      4       6.9682      0.00000
      5      11.7630      0.00000
      6      11.9829      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.7378      1.00000
      2       1.5468      1.00000
      3       4.2048      1.00000
      4       6.0901      0.00000
      5      11.4635      0.00000
      6      12.9239      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7367      1.00000
      2       0.0773      1.00000
      3       4.1582      1.00000
      4       5.6683      0.36691
      5      11.3924      0.00000
      6      12.7041      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2774      1.00000
      2       2.1214      1.00000
      3       3.7936      1.00000
      4       4.6494      1.00000
      5      10.4353      0.00000
      6      10.7245      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.1243      1.00000
      2       1.0212      1.00000
      3       2.4824      1.00000
      4       4.3407      1.00000
      5      10.7179      0.00000
      6      13.2338      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.5111      1.00000
      2       1.5058      1.00000
      3       2.0539      1.00000
      4       4.9741      1.00000
      5      11.3461      0.00000
      6      14.4216      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -1.7731      1.00000
      2       0.5727      1.00000
      3       3.4355      1.00000
      4       3.7968      1.00000
      5       9.9688      0.00000
      6      10.3659      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.6179      1.00000
      2       1.6837      1.00000
      3       1.6838      1.00000
      4       3.0522      1.00000
      5      12.3658      0.00000
      6      14.2123      0.00000
 Fermi energy:         0.5572464207

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9685      1.00000
      2      10.4195      0.00000
      3      10.4195      0.00000
      4      10.4195      0.00000
      5      15.0276      0.00000
      6      15.0276      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6862      1.00000
      2       8.6620      0.00000
      3      10.1506      0.00000
      4      10.1506      0.00000
      5      14.6397      0.00000
      6      15.5122      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8561      1.00000
      2       5.6414      0.00000
      3       9.6848      0.00000
      4       9.6848      0.00000
      5      13.9684      0.00000
      6      15.5257      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5747      1.00000
      2       2.8616      0.00000
      3       9.3601      0.00000
      4       9.3601      0.00000
      5      13.5466      0.00000
      6      14.7176      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.5749      1.00000
      2       1.3446      0.00000
      3       9.2521      0.00000
      4       9.2522      0.00000
      5      13.4170      0.00000
      6      14.3731      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5918      1.00000
      2       9.2925      0.00000
      3       9.4779      0.00000
      4       9.4779      0.00000
      5      13.5963      0.00000
      6      16.3456      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9427      1.00000
      2       6.7577      0.00000
      3       8.8574      0.00000
      4       9.1686      0.00000
      5      13.4366      0.00000
      6      15.0629      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.7955      1.00000
      2       3.9156      0.00000
      3       8.4426      0.00000
      4       8.5697      0.00000
      5      13.0839      0.00000
      6      15.1697      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5097      1.00000
      2       1.7994      0.00000
      3       7.8090      0.00000
      4       8.6745      0.00000
      5      12.9813      0.00000
      6      15.0766      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8874      1.00000
      2       2.3492      0.00000
      3       7.4725      0.00000
      4       9.1231      0.00000
      5      13.5306      0.00000
      6      15.0031      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2273      1.00000
      2       4.8371      0.00000
      3       7.5521      0.00000
      4       9.7677      0.00000
      5      14.5964      0.00000
      6      15.1361      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2203      1.00000
      2       7.4933      0.00000
      3       8.3341      0.00000
      4      10.2799      0.00000
      5      14.9239      0.00000
      6      15.7865      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4797      1.00000
      2       6.9584      0.00000
      3       8.0807      0.00000
      4       8.0807      0.00000
      5      11.8115      0.00000
      6      12.8616      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5037      1.00000
      2       5.0164      0.00000
      3       6.9479      0.00000
      4       7.6748      0.00000
      5      11.5729      0.00000
      6      12.9585      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.2145      1.00000
      2       2.9187      0.00000
      3       5.6954      0.00000
      4       7.7180      0.00000
      5      11.4467      0.00000
      6      15.2681      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.8981      1.00000
      2       2.5228      0.00000
      3       4.9524      0.00000
      4       8.1983      0.00000
      5      11.9833      0.00000
      6      17.1523      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.1203      1.00000
      2       4.2259      0.00000
      3       5.0974      0.00000
      4       9.0078      0.00000
      5      13.1341      0.00000
      6      16.7577      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.7203      1.00000
      2       4.1756      0.00000
      3       7.1251      0.00000
      4       7.1251      0.00000
      5      10.6545      0.00000
      6      10.7227      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.6193      1.00000
      2       2.9586      0.00000
      3       5.5474      0.00000
      4       7.0340      0.00000
      5      10.4745      0.00000
      6      12.1090      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.1194      1.00000
      2       2.9196      0.00000
      3       3.7507      0.00000
      4       7.4134      0.00000
      5      10.9174      0.00000
      6      15.0616      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.1392      1.00000
      2       2.1745      0.00000
      3       6.7947      0.00000
      4       6.7947      0.00000
      5      10.0627      0.00000
      6      10.2602      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1284      1.00000
      2       5.7043      0.00000
      3       6.7697      0.00000
      4       8.8180      0.00000
      5      13.7687      0.00000
      6      13.9993      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.8818      1.00000
      2       3.4722      0.00000
      3       6.1093      0.00000
      4       7.9807      0.00000
      5      13.4631      0.00000
      6      14.8931      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.9334      1.00000
      2       2.0675      0.00000
      3       6.0513      0.00000
      4       7.5769      0.00000
      5      13.3839      0.00000
      6      14.6872      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4304      1.00000
      2       3.9970      0.00000
      3       5.7334      0.00000
      4       6.5866      0.00000
      5      12.4150      0.00000
      6      12.7387      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.3415      1.00000
      2       2.9826      0.00000
      3       4.4316      0.00000
      4       6.2812      0.00000
      5      12.7008      0.00000
      6      15.1940      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.7047      1.00000
      2       3.4382      0.00000
      3       4.0177      0.00000
      4       6.8985      0.00000
      5      13.3211      0.00000
      6      16.3831      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.0148      1.00000
      2       2.5476      0.00000
      3       5.3791      0.00000
      4       5.7456      0.00000
      5      11.9371      0.00000
      6      12.3824      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.1251      1.00000
      2       3.6503      0.00000
      3       3.6503      0.00000
      4       5.0321      0.00000
      5      14.2875      0.00000
      6      16.1919      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
 18.761  26.177  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.177  36.528  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000  -0.000
 -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000
 -0.000  -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890
 -0.000  -0.000   7.890  -0.000  -0.000  14.718  -0.000  -0.000
 -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.718  -0.000
 -0.000  -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.718
 pseudopotential strength for first ion, spin component:           2
 18.590  25.940  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.940  36.200  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000  -0.000
 -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000
 -0.000  -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755
 -0.000  -0.000   7.755  -0.000  -0.000  14.466  -0.000  -0.000
 -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.466  -0.000
 -0.000  -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.466
 total augmentation occupancy for first ion, spin component:           1
  2.967  -0.752   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.752   0.555  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   1.306  -0.000  -0.000  -0.214   0.000   0.000
  0.000   0.000   0.000   1.306   0.000   0.000  -0.214  -0.000
  0.000   0.000  -0.000   0.000   1.306   0.000  -0.000  -0.214
 -0.000   0.000  -0.214   0.000   0.000   0.045   0.000  -0.000
  0.000   0.000   0.000  -0.214  -0.000   0.000   0.045   0.000
 -0.000   0.000   0.000  -0.000  -0.214  -0.000   0.000   0.045
 total augmentation occupancy for first ion, spin component:           2
  1.707  -0.805   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.805   0.355   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   1.148   0.000  -0.000  -0.170   0.000   0.000
  0.000   0.000  -0.000   1.148   0.000   0.000  -0.170  -0.000
  0.000  -0.000  -0.000   0.000   1.148   0.000  -0.000  -0.170
  0.000  -0.000  -0.170   0.000   0.000   0.033   0.000  -0.000
 -0.000   0.000  -0.000  -0.170  -0.000   0.000   0.033   0.000
  0.000  -0.000   0.000  -0.000  -0.170  -0.000   0.000   0.033


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------




 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.922   0.583   0.000   1.505



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.088   0.547   0.000   0.635

    CHARGE:  cpu time    0.0031: real time    0.0031
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0060: real time    0.0060
    STRESS:  cpu time    0.0275: real time    0.0275
    FORCOR:  cpu time    0.0142: real time    0.0142
    FORHAR:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.26699     1.26699     1.26699
  Ewald     -37.16809   -37.16809   -37.16809     0.00000     0.00000    -0.00000
  Hartree     1.02246     1.02246     1.02246     0.00000     0.00000     0.00000
  E(xc)     -11.89615   -11.89615   -11.89615     0.00001     0.00001     0.00001
  Local     -12.05384   -12.05384   -12.05384     0.00003     0.00003     0.00003
  n-local    39.97030    39.15422    40.13159    -0.15912     0.39348     0.03823
  augment    -6.77481    -6.77481    -6.77488    -0.00003    -0.00002    -0.00002
  Kinetic    21.80723    29.74677    26.01042     4.46748    -2.45705    -4.89833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00337     0.00337     0.00337     0.00000     0.00000     0.00000
  in kB       0.20329     0.20329     0.20329     0.00000     0.00000     0.00000
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       26.57
      direct lattice vectors                 reciprocal lattice vectors
     2.368377210  2.368377210  0.000000000     0.211115019  0.211115019 -0.211115019
     0.000000000  2.368377210  2.368377210    -0.211115019  0.211115019  0.211115019
     2.368377210  0.000000000  2.368377210     0.211115019 -0.211115019  0.211115019

  length of vectors
     3.349391171  3.349391171  3.349391171     0.365661939  0.365661939  0.365661939


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.177E-04 -.177E-04 0.124E-05   -.217E-15 0.207E-15 0.123E-15   0.214E-20 0.874E-21 0.872E-21   -.233E-12 -.233E-12 -.310E-12
 -----------------------------------------------------------------------------------------------
   -.177E-04 -.177E-04 0.124E-05   -.217E-15 0.207E-15 0.123E-15   0.214E-20 0.874E-21 0.872E-21   -.233E-12 -.233E-12 -.310E-12


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23684      0.23684      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000018      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.99249037 eV

  energy  without entropy=       -1.98793340  energy(sigma->0) =       -1.99021188



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


    POTLOK:  cpu time    0.0168: real time    0.0168


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


 stress matrix after NEB project (eV)
      0.00337      0.00000      0.00000
      0.00000      0.00337      0.00000
      0.00000      0.00000      0.00337
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.005839    0.003371
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.405E-44   g(Stress)= 0.329E-06

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.0274: real time    0.0274
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.0013: real time    0.0013
     LOOP+:  cpu time    1.0341: real time    1.0341


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


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0491: real time    0.0491
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0701: real time    0.0701

 eigenvalue-minimisations  :   846
 total energy-change (2. order) :-0.3630420E-06  (-0.1373901E-06)
 number of electron       3.9999998 magnetization       2.0000001
 augmentation part       -0.2664529 magnetization      -0.0508571

 Broyden mixing:
  rms(total) = 0.88691E-04    rms(broyden)= 0.88677E-04
  rms(prec ) = 0.31906E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06726866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69666898
  PAW double counting   =       147.80096356     -130.19063036
  entropy T*S    EENTRO =        -0.00455651
  eigenvalues    EBANDS =         0.33866593
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249073 eV

  energy without entropy =       -1.98793422  energy(sigma->0) =       -1.99021247


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




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


    POTLOK:  cpu time    0.0145: real time    0.0145
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0469: real time    0.0469
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0678: real time    0.0678

 eigenvalue-minimisations  :   858
 total energy-change (2. order) :-0.3564298E-07  (-0.2053496E-08)
 number of electron       3.9999998 magnetization       1.9999996
 augmentation part       -0.2664497 magnetization      -0.0508594

 Broyden mixing:
  rms(total) = 0.49338E-04    rms(broyden)= 0.49338E-04
  rms(prec ) = 0.18632E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9504
  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06758886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69664504
  PAW double counting   =       147.79247194     -130.18214714
  entropy T*S    EENTRO =        -0.00455652
  eigenvalues    EBANDS =         0.33897056
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249076 eV

  energy without entropy =       -1.98793424  energy(sigma->0) =       -1.99021250


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0472: real time    0.0472
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0031: real time    0.0031
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.0683: real time    0.0683

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7636670E-07  (-0.3361423E-08)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664451 magnetization      -0.0508565

 Broyden mixing:
  rms(total) = 0.28772E-04    rms(broyden)= 0.28772E-04
  rms(prec ) = 0.29237E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2597
  0.7555  1.7638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06801247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69662467
  PAW double counting   =       147.78357671     -130.17325417
  entropy T*S    EENTRO =        -0.00455661
  eigenvalues    EBANDS =         0.33937623
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249068 eV

  energy without entropy =       -1.98793407  energy(sigma->0) =       -1.99021238


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0135: real time    0.0135
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.0402: real time    0.0402
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0607: real time    0.0607

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.2162335E-07  (-0.1096070E-09)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664448 magnetization      -0.0508571

 Broyden mixing:
  rms(total) = 0.14405E-04    rms(broyden)= 0.14405E-04
  rms(prec ) = 0.14542E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1450
  1.8503  0.9551  0.6295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06802251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69662315
  PAW double counting   =       147.78798347     -130.17765920
  entropy T*S    EENTRO =        -0.00455661
  eigenvalues    EBANDS =         0.33938299
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249071 eV

  energy without entropy =       -1.98793409  energy(sigma->0) =       -1.99021240


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0380: real time    0.0380
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0588: real time    0.0588

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.9600413E-08  (-0.3077506E-11)
 number of electron       3.9999998 magnetization       1.9999999
 augmentation part       -0.2664449 magnetization      -0.0508572

 Broyden mixing:
  rms(total) = 0.86227E-05    rms(broyden)= 0.86226E-05
  rms(prec ) = 0.88799E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  2.4901  2.4901  0.8720  0.6345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06802020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69662396
  PAW double counting   =       147.79223439     -130.18190588
  entropy T*S    EENTRO =        -0.00455661
  eigenvalues    EBANDS =         0.33937725
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249070 eV

  energy without entropy =       -1.98793409  energy(sigma->0) =       -1.99021239


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0333: real time    0.0333
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0539: real time    0.0539

 eigenvalue-minimisations  :   546
 total energy-change (2. order) : 0.9037763E-08  (-0.1187596E-11)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664449 magnetization      -0.0508571

 Broyden mixing:
  rms(total) = 0.17095E-05    rms(broyden)= 0.17093E-05
  rms(prec ) = 0.17279E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  2.6898  2.2594  0.9293  0.6801  0.6801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06802507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69662497
  PAW double counting   =       147.80017626     -130.18984173
  entropy T*S    EENTRO =        -0.00455661
  eigenvalues    EBANDS =         0.33937715
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249069 eV

  energy without entropy =       -1.98793408  energy(sigma->0) =       -1.99021238


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0364: real time    0.0364
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0567: real time    0.0567

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1585519E-08  (-0.6367164E-12)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664449 magnetization      -0.0508571

 Broyden mixing:
  rms(total) = 0.32455E-06    rms(broyden)= 0.32371E-06
  rms(prec ) = 0.33626E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3364
  2.6372  2.2186  1.0022  0.8541  0.6532  0.6532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06802540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69662469
  PAW double counting   =       147.79927176     -130.18893784
  entropy T*S    EENTRO =        -0.00455661
  eigenvalues    EBANDS =         0.33937779
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249069 eV

  energy without entropy =       -1.98793408  energy(sigma->0) =       -1.99021238


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0356: real time    0.0356
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.0532: real time    0.0532

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.2730047E-09  (-0.1411746E-13)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664449 magnetization      -0.0508571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26686259
  Ewald energy   TEWEN  =      -111.50063486
  -Hartree energ DENC   =        -3.06802544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69662466
  PAW double counting   =       147.79905616     -130.18872251
  entropy T*S    EENTRO =        -0.00455661
  eigenvalues    EBANDS =         0.33937807
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249069 eV

  energy without entropy =       -1.98793408  energy(sigma->0) =       -1.99021238


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.1199



 E-fermi :   0.5566     XC(G=0):  -8.6039     alpha+bet : -9.0262

 Fermi energy:         5.6433108951

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8775      1.00000
      2       8.6375      0.00000
      3       8.6375      0.00000
      4       8.6375      0.00000
      5      12.9899      0.00000
      6      12.9899      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5924      1.00000
      2       6.8213      0.00000
      3       8.3525      0.00000
      4       8.3526      0.00000
      5      12.6421      0.00000
      6      13.4954      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7522      1.00000
      2       3.7454      1.00000
      3       7.8700      0.00000
      4       7.8700      0.00000
      5      12.0101      0.00000
      6      13.5055      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4452      1.00000
      2       0.9201      1.00000
      3       7.5410      0.00000
      4       7.5410      0.00000
      5      11.6129      0.00000
      6      12.6791      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3966      1.00000
      2      -0.6514      1.00000
      3       7.4332      0.00000
      4       7.4333      0.00000
      5      11.4929      0.00000
      6      12.3286      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.4970      1.00000
      2       7.5077      0.00000
      3       7.6440      0.00000
      4       7.6440      0.00000
      5      11.5392      0.00000
      6      14.3250      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8403      1.00000
      2       4.8910      1.00000
      3       7.0051      0.00000
      4       7.3431      0.00000
      5      11.4095      0.00000
      6      13.0330      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6738      1.00000
      2       1.9962      1.00000
      3       6.5965      0.00000
      4       6.7142      0.00000
      5      11.0407      0.00000
      6      13.2320      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3383      1.00000
      2      -0.1818      1.00000
      3       5.9457      0.00001
      4       6.8266      0.00000
      5      10.9397      0.00000
      6      13.1631      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7368      1.00000
      2       0.3909      1.00000
      3       5.5953      0.75143
      4       7.2925      0.00000
      5      11.5029      0.00000
      6      13.0798      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1139      1.00000
      2       2.9345      1.00000
      3       5.6653      0.37797
      4       7.9624      0.00000
      5      12.6004      0.00000
      6      13.1777      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1212      1.00000
      2       5.6529      0.44631
      3       6.4423      0.00000
      4       8.4972      0.00000
      5      12.9577      0.00000
      6      13.7588      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3717      1.00000
      2       5.1513      1.00000
      3       6.2085      0.00000
      4       6.2085      0.00000
      5       9.7417      0.00000
      6      10.8078      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3792      1.00000
      2       3.1520      1.00000
      3       5.0417      1.00000
      4       5.7961      0.01536
      5       9.5146      0.00000
      6      10.9533      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0470      1.00000
      2       0.9750      1.00000
      3       3.7771      1.00000
      4       5.8421      0.00247
      5       9.3978      0.00000
      6      13.3142      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.7072      1.00000
      2       0.5473      1.00000
      3       3.0254      1.00000
      4       6.3344      0.00000
      5       9.9429      0.00000
      6      15.2448      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9836      1.00000
      2       2.3361      1.00000
      3       3.1433      1.00000
      4       7.1683      0.00000
      5      11.1013      0.00000
      6      14.7662      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.5794      1.00000
      2       2.3034      1.00000
      3       5.2371      1.00000
      4       5.2371      1.00000
      5       8.5809      0.00000
      6       8.6867      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4322      1.00000
      2       1.0348      1.00000
      3       3.5984      1.00000
      4       5.1454      1.00000
      5       8.4286      0.00000
      6      10.1090      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8808      1.00000
      2       0.9466      1.00000
      3       1.7718      1.00000
      4       5.5317      0.94282
      5       8.8746      0.00000
      6      13.1010      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9099      1.00000
      2       0.1970      1.00000
      3       4.9024      1.00000
      4       4.9024      1.00000
      5       8.0389      0.00000
      6       8.1859      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.0143      1.00000
      2       3.8503      1.00000
      3       4.8427      1.00000
      4       6.9671      0.00000
      5      11.7619      0.00000
      6      11.9818      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.7383      1.00000
      2       1.5461      1.00000
      3       4.2039      1.00000
      4       6.0891      0.00000
      5      11.4625      0.00000
      6      12.9227      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7374      1.00000
      2       0.0769      1.00000
      3       4.1573      1.00000
      4       5.6674      0.36653
      5      11.3913      0.00000
      6      12.7029      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2780      1.00000
      2       2.1205      1.00000
      3       3.7929      1.00000
      4       4.6487      1.00000
      5      10.4342      0.00000
      6      10.7235      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.1251      1.00000
      2       1.0207      1.00000
      3       2.4817      1.00000
      4       4.3399      1.00000
      5      10.7168      0.00000
      6      13.2325      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.5119      1.00000
      2       1.5051      1.00000
      3       2.0533      1.00000
      4       4.9732      1.00000
      5      11.3450      0.00000
      6      14.4199      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -1.7740      1.00000
      2       0.5723      1.00000
      3       3.4348      1.00000
      4       3.7961      1.00000
      5       9.9677      0.00000
      6      10.3649      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.6189      1.00000
      2       1.6832      1.00000
      3       1.6832      1.00000
      4       3.0516      1.00000
      5      12.3644      0.00000
      6      14.2110      0.00000
 Fermi energy:         0.5565666872

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9687      1.00000
      2      10.4180      0.00000
      3      10.4180      0.00000
      4      10.4180      0.00000
      5      15.0265      0.00000
      6      15.0265      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6865      1.00000
      2       8.6608      0.00000
      3      10.1492      0.00000
      4      10.1492      0.00000
      5      14.6385      0.00000
      6      15.5111      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8565      1.00000
      2       5.6405      0.00000
      3       9.6835      0.00000
      4       9.6835      0.00000
      5      13.9672      0.00000
      6      15.5246      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5752      1.00000
      2       2.8610      0.00000
      3       9.3589      0.00000
      4       9.3589      0.00000
      5      13.5453      0.00000
      6      14.7166      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.5756      1.00000
      2       1.3442      0.00000
      3       9.2509      0.00000
      4       9.2509      0.00000
      5      13.4157      0.00000
      6      14.3720      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5921      1.00000
      2       9.2912      0.00000
      3       9.4766      0.00000
      4       9.4766      0.00000
      5      13.5953      0.00000
      6      16.3444      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9430      1.00000
      2       6.7566      0.00000
      3       8.8562      0.00000
      4       9.1674      0.00000
      5      13.4356      0.00000
      6      15.0618      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.7960      1.00000
      2       3.9148      0.00000
      3       8.4414      0.00000
      4       8.5686      0.00000
      5      13.0829      0.00000
      6      15.1683      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5104      1.00000
      2       1.7990      0.00000
      3       7.8079      0.00000
      4       8.6733      0.00000
      5      12.9803      0.00000
      6      15.0752      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8880      1.00000
      2       2.3487      0.00000
      3       7.4714      0.00000
      4       9.1218      0.00000
      5      13.5295      0.00000
      6      15.0017      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2277      1.00000
      2       4.8362      0.00000
      3       7.5511      0.00000
      4       9.7663      0.00000
      5      14.5952      0.00000
      6      15.1348      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2206      1.00000
      2       7.4921      0.00000
      3       8.3331      0.00000
      4      10.2785      0.00000
      5      14.9226      0.00000
      6      15.7839      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4801      1.00000
      2       6.9572      0.00000
      3       8.0796      0.00000
      4       8.0796      0.00000
      5      11.8107      0.00000
      6      12.8606      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5042      1.00000
      2       5.0154      0.00000
      3       6.9469      0.00000
      4       7.6737      0.00000
      5      11.5720      0.00000
      6      12.9575      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.2152      1.00000
      2       2.9181      0.00000
      3       5.6945      0.00000
      4       7.7169      0.00000
      5      11.4458      0.00000
      6      15.2668      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.8988      1.00000
      2       2.5223      0.00000
      3       4.9517      0.00000
      4       8.1972      0.00000
      5      11.9824      0.00000
      6      17.1505      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.1208      1.00000
      2       4.2251      0.00000
      3       5.0967      0.00000
      4       9.0066      0.00000
      5      13.1331      0.00000
      6      16.7559      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.7209      1.00000
      2       4.1747      0.00000
      3       7.1241      0.00000
      4       7.1241      0.00000
      5      10.6538      0.00000
      6      10.7218      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.6201      1.00000
      2       2.9580      0.00000
      3       5.5467      0.00000
      4       7.0330      0.00000
      5      10.4736      0.00000
      6      12.1079      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.1204      1.00000
      2       2.9190      0.00000
      3       3.7501      0.00000
      4       7.4123      0.00000
      5      10.9165      0.00000
      6      15.0603      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.1401      1.00000
      2       2.1741      0.00000
      3       6.7938      0.00000
      4       6.7938      0.00000
      5      10.0618      0.00000
      6      10.2595      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1288      1.00000
      2       5.7033      0.00000
      3       6.7688      0.00000
      4       8.8168      0.00000
      5      13.7676      0.00000
      6      13.9982      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.8824      1.00000
      2       3.4715      0.00000
      3       6.1084      0.00000
      4       7.9797      0.00000
      5      13.4620      0.00000
      6      14.8918      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.9342      1.00000
      2       2.0670      0.00000
      3       6.0504      0.00000
      4       7.5759      0.00000
      5      13.3827      0.00000
      6      14.6860      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4310      1.00000
      2       3.9961      0.00000
      3       5.7326      0.00000
      4       6.5858      0.00000
      5      12.4139      0.00000
      6      12.7377      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.3423      1.00000
      2       2.9820      0.00000
      3       4.4309      0.00000
      4       6.2803      0.00000
      5      12.6997      0.00000
      6      15.1927      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.7055      1.00000
      2       3.4375      0.00000
      3       4.0171      0.00000
      4       6.8977      0.00000
      5      13.3199      0.00000
      6      16.3818      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.0158      1.00000
      2       2.5471      0.00000
      3       5.3783      0.00000
      4       5.7449      0.00000
      5      11.9360      0.00000
      6      12.3814      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.1241      1.00000
      2       3.6497      0.00000
      3       3.6497      0.00000
      4       5.0314      0.00000
      5      14.2862      0.00000
      6      16.1906      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
 18.761  26.177  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.177  36.528  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000  -0.000
 -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000
 -0.000  -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890
 -0.000  -0.000   7.890  -0.000  -0.000  14.718  -0.000  -0.000
 -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.718  -0.000
 -0.000  -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.718
 pseudopotential strength for first ion, spin component:           2
 18.590  25.940  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.940  36.200  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000  -0.000
 -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000
 -0.000  -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755
 -0.000  -0.000   7.755  -0.000  -0.000  14.466  -0.000  -0.000
 -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.466  -0.000
 -0.000  -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.466
 total augmentation occupancy for first ion, spin component:           1
  2.967  -0.752  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.752   0.555   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.306   0.000   0.000  -0.214  -0.000  -0.000
  0.000   0.000   0.000   1.306  -0.000  -0.000  -0.214   0.000
  0.000   0.000   0.000   0.000   1.306   0.000  -0.000  -0.214
 -0.000   0.000  -0.214  -0.000   0.000   0.045   0.000  -0.000
  0.000   0.000  -0.000  -0.214   0.000   0.000   0.045  -0.000
  0.000   0.000  -0.000   0.000  -0.214   0.000  -0.000   0.045
 total augmentation occupancy for first ion, spin component:           2
  1.707  -0.805   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.805   0.355   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   1.148  -0.000   0.000  -0.170   0.000   0.000
  0.000   0.000   0.000   1.148   0.000  -0.000  -0.170   0.000
  0.000   0.000   0.000   0.000   1.148  -0.000   0.000  -0.170
  0.000  -0.000  -0.170  -0.000  -0.000   0.033   0.000  -0.000
  0.000  -0.000   0.000  -0.170   0.000  -0.000   0.033  -0.000
  0.000   0.000  -0.000  -0.000  -0.170   0.000   0.000   0.033


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.922   0.583   0.000   1.505



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.088   0.547   0.000   0.635

    CHARGE:  cpu time    0.0031: real time    0.0031
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0059: real time    0.0059
    STRESS:  cpu time    0.0306: real time    0.0306
    FORCOR:  cpu time    0.0144: real time    0.0144
    FORHAR:  cpu time    0.0015: real time    0.0015
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.26686     1.26686     1.26686
  Ewald     -37.16688   -37.16688   -37.16688     0.00000     0.00000     0.00000
  Hartree     1.02268     1.02268     1.02268     0.00000     0.00000     0.00000
  E(xc)     -11.89601   -11.89601   -11.89601     0.00001     0.00001     0.00001
  Local     -12.05502   -12.05502   -12.05502     0.00003     0.00003     0.00003
  n-local    39.97034    39.15452    40.13186    -0.15895     0.39343     0.03800
  augment    -6.77487    -6.77487    -6.77493    -0.00003    -0.00002    -0.00002
  Kinetic    21.80708    29.74562    26.00981     4.46703    -2.45679    -4.89805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00315     0.00315     0.00315     0.00000    -0.00000     0.00000
  in kB       0.18980     0.18980     0.18980     0.00000    -0.00000     0.00000
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       26.57
      direct lattice vectors                 reciprocal lattice vectors
     2.368454247  2.368454247  0.000000000     0.211108152  0.211108152 -0.211108152
     0.000000000  2.368454247  2.368454247    -0.211108152  0.211108152  0.211108152
     2.368454247  0.000000000  2.368454247     0.211108152 -0.211108152  0.211108152

  length of vectors
     3.349500118  3.349500118  3.349500118     0.365650046  0.365650046  0.365650046


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.177E-04 -.177E-04 0.125E-05   -.247E-15 0.163E-15 0.495E-16   -.289E-20 -.770E-21 0.775E-22   -.263E-11 -.263E-11 0.660E-13
 -----------------------------------------------------------------------------------------------
   -.177E-04 -.177E-04 0.125E-05   -.247E-15 0.163E-15 0.495E-16   -.289E-20 -.770E-21 0.775E-22   -.263E-11 -.263E-11 0.660E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23685      0.23685      0.00000         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000018      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.99249069 eV

  energy  without entropy=       -1.98793408  energy(sigma->0) =       -1.99021238

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.3227255E-06-0.323E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3626820E-02 0.363E-02


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


    POTLOK:  cpu time    0.0168: real time    0.0168


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


 stress matrix after NEB project (eV)
      0.00315      0.00000      0.00000
      0.00000      0.00315      0.00000
      0.00000     -0.00000      0.00315
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.005452    0.003148
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.195E-44   g(Stress)= 0.287E-06

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.0991
 eigenvalue spectrum of G is 15.0991


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


    WAVPRE:  cpu time    0.0019: real time    0.0019
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.0011: real time    0.0011
     LOOP+:  cpu time    0.5713: real time    0.5713


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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0406: real time    0.0406
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0032: real time    0.0032
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0613: real time    0.0613

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.8911255E-05  (-0.2756130E-04)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2665919 magnetization      -0.0508029

 Broyden mixing:
  rms(total) = 0.12551E-02    rms(broyden)= 0.12549E-02
  rms(prec ) = 0.44738E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.06661910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69964290
  PAW double counting   =       147.79898254     -130.18864898
  entropy T*S    EENTRO =        -0.00454960
  eigenvalues    EBANDS =         0.29160551
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249960 eV

  energy without entropy =       -1.98795000  energy(sigma->0) =       -1.99022480


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0438: real time    0.0438
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0644: real time    0.0645

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.4022158E-05  (-0.3942086E-06)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2665463 magnetization      -0.0508288

 Broyden mixing:
  rms(total) = 0.69641E-03    rms(broyden)= 0.69639E-03
  rms(prec ) = 0.26109E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9571
  0.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07110050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69930885
  PAW double counting   =       147.66853413     -130.05831516
  entropy T*S    EENTRO =        -0.00454984
  eigenvalues    EBANDS =         0.29587171
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249558 eV

  energy without entropy =       -1.98794574  energy(sigma->0) =       -1.99022066


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




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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0448: real time    0.0448
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0653: real time    0.0653

 eigenvalue-minimisations  :   810
 total energy-change (2. order) : 0.3067162E-05  (-0.6568643E-06)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664811 magnetization      -0.0507926

 Broyden mixing:
  rms(total) = 0.40402E-03    rms(broyden)= 0.40402E-03
  rms(prec ) = 0.41064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2560
  0.7540  1.7579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07703269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69903116
  PAW double counting   =       147.52960771     -129.91941797
  entropy T*S    EENTRO =        -0.00455123
  eigenvalues    EBANDS =         0.30155990
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249251 eV

  energy without entropy =       -1.98794129  energy(sigma->0) =       -1.99021690


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0432: real time    0.0432
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0642: real time    0.0642

 eigenvalue-minimisations  :   798
 total energy-change (2. order) :-0.4240110E-06  (-0.2002203E-07)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664774 magnetization      -0.0508012

 Broyden mixing:
  rms(total) = 0.20628E-03    rms(broyden)= 0.20628E-03
  rms(prec ) = 0.20812E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1335
  1.8402  0.9453  0.6149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07717346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69900622
  PAW double counting   =       147.59035735     -129.98014209
  entropy T*S    EENTRO =        -0.00455118
  eigenvalues    EBANDS =         0.30164974
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249294 eV

  energy without entropy =       -1.98794175  energy(sigma->0) =       -1.99021734


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0504: real time    0.0504
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0709: real time    0.0709

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.1417852E-06  (-0.4214614E-09)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664784 magnetization      -0.0508012

 Broyden mixing:
  rms(total) = 0.12282E-03    rms(broyden)= 0.12282E-03
  rms(prec ) = 0.12630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6071
  2.4692  2.4692  0.8681  0.6218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07714444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69901722
  PAW double counting   =       147.64771361     -130.03744204
  entropy T*S    EENTRO =        -0.00455117
  eigenvalues    EBANDS =         0.30157553
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249279 eV

  energy without entropy =       -1.98794163  energy(sigma->0) =       -1.99021721


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0450: real time    0.0450
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0654: real time    0.0654

 eigenvalue-minimisations  :   822
 total energy-change (2. order) : 0.1463470E-06  (-0.2049295E-09)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664782 magnetization      -0.0508004

 Broyden mixing:
  rms(total) = 0.23104E-04    rms(broyden)= 0.23104E-04
  rms(prec ) = 0.23474E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4417
  2.6750  2.2604  0.9279  0.6727  0.6727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07720877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69903314
  PAW double counting   =       147.75906927     -130.14871081
  entropy T*S    EENTRO =        -0.00455117
  eigenvalues    EBANDS =         0.30156905
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249265 eV

  energy without entropy =       -1.98794148  energy(sigma->0) =       -1.99021706


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0144: real time    0.0144
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0448: real time    0.0448
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0658: real time    0.0658

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2933979E-07  (-0.1105890E-09)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664782 magnetization      -0.0508006

 Broyden mixing:
  rms(total) = 0.43453E-05    rms(broyden)= 0.43452E-05
  rms(prec ) = 0.45188E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3307
  2.6286  2.2227  0.9736  0.8505  0.6265  0.6825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07721582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69902862
  PAW double counting   =       147.74784174     -130.13749197
  entropy T*S    EENTRO =        -0.00455117
  eigenvalues    EBANDS =         0.30158023
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249268 eV

  energy without entropy =       -1.98794150  energy(sigma->0) =       -1.99021709


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0347: real time    0.0347
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0554: real time    0.0554

 eigenvalue-minimisations  :   582
 total energy-change (2. order) :-0.3717545E-08  (-0.2431499E-11)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664781 magnetization      -0.0508007

 Broyden mixing:
  rms(total) = 0.12503E-05    rms(broyden)= 0.12501E-05
  rms(prec ) = 0.15716E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3757
  2.5378  2.1870  1.8943  0.9323  0.7795  0.6820  0.6172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07721573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69902837
  PAW double counting   =       147.74521683     -130.13486991
  entropy T*S    EENTRO =        -0.00455117
  eigenvalues    EBANDS =         0.30158274
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249268 eV

  energy without entropy =       -1.98794151  energy(sigma->0) =       -1.99021709


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0343: real time    0.0343
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0549: real time    0.0549

 eigenvalue-minimisations  :   582
 total energy-change (2. order) :-0.3615511E-08  (-0.2867437E-12)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664781 magnetization      -0.0508006

 Broyden mixing:
  rms(total) = 0.95998E-06    rms(broyden)= 0.95970E-06
  rms(prec ) = 0.10148E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4166
  2.6180  2.6180  2.2047  0.9979  0.8978  0.7490  0.6319  0.6151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07721598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69902798
  PAW double counting   =       147.74419522     -130.13384959
  entropy T*S    EENTRO =        -0.00455117
  eigenvalues    EBANDS =         0.30158389
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249268 eV

  energy without entropy =       -1.98794151  energy(sigma->0) =       -1.99021710


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0332: real time    0.0332
       DOS:  cpu time    0.0009: real time    0.0008
    CHARGE:  cpu time    0.0031: real time    0.0031
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0544: real time    0.0544

 eigenvalue-minimisations  :   540
 total energy-change (2. order) : 0.1112596E-08  (-0.1106810E-12)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664781 magnetization      -0.0508006

 Broyden mixing:
  rms(total) = 0.11393E-06    rms(broyden)= 0.11153E-06
  rms(prec ) = 0.12387E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3517
  2.6422  2.6422  2.2001  1.0050  0.9009  0.7988  0.7191  0.6284  0.6284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07721633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69902802
  PAW double counting   =       147.74472029     -130.13437435
  entropy T*S    EENTRO =        -0.00455117
  eigenvalues    EBANDS =         0.30158398
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249268 eV

  energy without entropy =       -1.98794151  energy(sigma->0) =       -1.99021710


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0383
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0366: real time    0.0366
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0786: real time    0.0786

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.5482548E-10  ( 0.7764975E-15)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664781 magnetization      -0.0508006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26512126
  Ewald energy   TEWEN  =      -111.44952491
  -Hartree energ DENC   =        -3.07721635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69902804
  PAW double counting   =       147.74472641     -130.13438044
  entropy T*S    EENTRO =        -0.00455117
  eigenvalues    EBANDS =         0.30158398
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249268 eV

  energy without entropy =       -1.98794151  energy(sigma->0) =       -1.99021710


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.1313



 E-fermi :   0.5478     XC(G=0):  -8.5989     alpha+bet : -9.0138

 Fermi energy:         5.6293177734

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8803      1.00000
      2       8.6175      0.00000
      3       8.6176      0.00000
      4       8.6176      0.00000
      5      12.9756      0.00000
      6      12.9756      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5956      1.00000
      2       6.8048      0.00000
      3       8.3335      0.00000
      4       8.3335      0.00000
      5      12.6261      0.00000
      6      13.4799      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7565      1.00000
      2       3.7332      1.00000
      3       7.8519      0.00000
      4       7.8519      0.00000
      5      11.9927      0.00000
      6      13.4901      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4516      1.00000
      2       0.9120      1.00000
      3       7.5233      0.00000
      4       7.5233      0.00000
      5      11.5950      0.00000
      6      12.6649      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4059      1.00000
      2      -0.6561      1.00000
      3       7.4156      0.00000
      4       7.4156      0.00000
      5      11.4746      0.00000
      6      12.3150      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.5004      1.00000
      2       7.4885      0.00000
      3       7.6268      0.00000
      4       7.6268      0.00000
      5      11.5264      0.00000
      6      14.3082      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8445      1.00000
      2       4.8768      1.00000
      3       6.9891      0.00000
      4       7.3256      0.00000
      5      11.3956      0.00000
      6      13.0177      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6797      1.00000
      2       1.9863      1.00000
      3       6.5804      0.00000
      4       6.6985      0.00000
      5      11.0275      0.00000
      6      13.2133      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3474      1.00000
      2      -0.1875      1.00000
      3       5.9307      0.00001
      4       6.8105      0.00000
      5      10.9265      0.00000
      6      13.1434      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7447      1.00000
      2       0.3839      1.00000
      3       5.5811      0.75243
      4       7.2754      0.00000
      5      11.4888      0.00000
      6      13.0605      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1192      1.00000
      2       2.9233      1.00000
      3       5.6514      0.37741
      4       7.9438      0.00000
      5      12.5844      0.00000
      6      13.1596      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1251      1.00000
      2       5.6371      0.45630
      3       6.4281      0.00000
      4       8.4774      0.00000
      5      12.9403      0.00000
      6      13.7433      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3765      1.00000
      2       5.1345      1.00000
      3       6.1938      0.00000
      4       6.1938      0.00000
      5       9.7307      0.00000
      6      10.7949      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3855      1.00000
      2       3.1391      1.00000
      3       5.0290      1.00000
      4       5.7819      0.01544
      5       9.5031      0.00000
      6      10.9388      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0561      1.00000
      2       0.9669      1.00000
      3       3.7658      1.00000
      4       5.8278      0.00250
      5       9.3860      0.00000
      6      13.2961      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.7175      1.00000
      2       0.5408      1.00000
      3       3.0150      1.00000
      4       6.3193      0.00000
      5       9.9304      0.00000
      6      15.2233      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9907      1.00000
      2       2.3246      1.00000
      3       3.1340      1.00000
      4       7.1517      0.00000
      5      11.0876      0.00000
      6      14.7486      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.5870      1.00000
      2       2.2915      1.00000
      3       5.2237      1.00000
      4       5.2238      1.00000
      5       8.5711      0.00000
      6       8.6746      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4426      1.00000
      2       1.0259      1.00000
      3       3.5885      1.00000
      4       5.1321      1.00000
      5       8.4175      0.00000
      6      10.0950      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8938      1.00000
      2       0.9398      1.00000
      3       1.7644      1.00000
      4       5.5178      0.94254
      5       8.8630      0.00000
      6      13.0833      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9225      1.00000
      2       0.1910      1.00000
      3       4.8895      1.00000
      4       4.8895      1.00000
      5       8.0269      0.00000
      6       8.1764      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.0196      1.00000
      2       3.8364      1.00000
      3       4.8311      1.00000
      4       6.9509      0.00000
      5      11.7471      0.00000
      6      11.9667      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.7459      1.00000
      2       1.5368      1.00000
      3       4.1918      1.00000
      4       6.0751      0.00000
      5      11.4473      0.00000
      6      12.9056      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7480      1.00000
      2       0.0714      1.00000
      3       4.1448      1.00000
      4       5.6545      0.36112
      5      11.3759      0.00000
      6      12.6865      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2863      1.00000
      2       2.1088      1.00000
      3       3.7826      1.00000
      4       4.6375      1.00000
      5      10.4190      0.00000
      6      10.7098      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.1369      1.00000
      2       1.0133      1.00000
      3       2.4727      1.00000
      4       4.3291      1.00000
      5      10.7017      0.00000
      6      13.2148      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.5224      1.00000
      2       1.4961      1.00000
      3       2.0453      1.00000
      4       4.9613      1.00000
      5      11.3291      0.00000
      6      14.4012      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -1.7872      1.00000
      2       0.5659      1.00000
      3       3.4249      1.00000
      4       3.7859      1.00000
      5       9.9524      0.00000
      6      10.3516      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.6328      1.00000
      2       1.6756      1.00000
      3       1.6756      1.00000
      4       3.0432      1.00000
      5      12.3457      0.00000
      6      14.1933      0.00000
 Fermi energy:         0.5478351020

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      10.3977      0.00000
      3      10.3977      0.00000
      4      10.3977      0.00000
      5      15.0114      0.00000
      6      15.0114      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6905      1.00000
      2       8.6437      0.00000
      3      10.1297      0.00000
      4      10.1297      0.00000
      5      14.6219      0.00000
      6      15.4949      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8616      1.00000
      2       5.6277      0.00000
      3       9.6649      0.00000
      4       9.6649      0.00000
      5      13.9494      0.00000
      6      15.5084      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5825      1.00000
      2       2.8522      0.00000
      3       9.3407      0.00000
      4       9.3407      0.00000
      5      13.5269      0.00000
      6      14.7016      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.5856      1.00000
      2       1.3387      0.00000
      3       9.2328      0.00000
      4       9.2328      0.00000
      5      13.3971      0.00000
      6      14.3576      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5962      1.00000
      2       9.2715      0.00000
      3       9.4588      0.00000
      4       9.4588      0.00000
      5      13.5818      0.00000
      6      16.3265      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9480      1.00000
      2       6.7418      0.00000
      3       8.8396      0.00000
      4       9.1494      0.00000
      5      13.4210      0.00000
      6      15.0456      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.8027      1.00000
      2       3.9043      0.00000
      3       8.4247      0.00000
      4       8.5523      0.00000
      5      13.0688      0.00000
      6      15.1492      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5202      1.00000
      2       1.7926      0.00000
      3       7.7924      0.00000
      4       8.6567      0.00000
      5      12.9663      0.00000
      6      15.0552      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8966      1.00000
      2       2.3409      0.00000
      3       7.4567      0.00000
      4       9.1042      0.00000
      5      13.5146      0.00000
      6      14.9820      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2338      1.00000
      2       4.8243      0.00000
      3       7.5366      0.00000
      4       9.7474      0.00000
      5      14.5784      0.00000
      6      15.1164      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2252      1.00000
      2       7.4758      0.00000
      3       8.3182      0.00000
      4      10.2584      0.00000
      5      14.9049      0.00000
      6      15.7650      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4857      1.00000
      2       6.9401      0.00000
      3       8.0643      0.00000
      4       8.0643      0.00000
      5      11.7990      0.00000
      6      12.8466      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5113      1.00000
      2       5.0019      0.00000
      3       6.9336      0.00000
      4       7.6590      0.00000
      5      11.5597      0.00000
      6      12.9422      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.2252      1.00000
      2       2.9093      0.00000
      3       5.6826      0.00000
      4       7.7020      0.00000
      5      11.4331      0.00000
      6      15.2481      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9099      1.00000
      2       2.5151      0.00000
      3       4.9407      0.00000
      4       8.1815      0.00000
      5      11.9690      0.00000
      6      17.1287      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.1288      1.00000
      2       4.2131      0.00000
      3       5.0867      0.00000
      4       8.9894      0.00000
      5      13.1186      0.00000
      6      16.7376      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.7293      1.00000
      2       4.1623      0.00000
      3       7.1101      0.00000
      4       7.1101      0.00000
      5      10.6433      0.00000
      6      10.7088      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.6313      1.00000
      2       2.9486      0.00000
      3       5.5360      0.00000
      4       7.0191      0.00000
      5      10.4616      0.00000
      6      12.0934      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.1339      1.00000
      2       2.9115      0.00000
      3       3.7419      0.00000
      4       7.3979      0.00000
      5      10.9041      0.00000
      6      15.0420      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.1534      1.00000
      2       2.1674      0.00000
      3       6.7802      0.00000
      4       6.7802      0.00000
      5      10.0489      0.00000
      6      10.2493      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1350      1.00000
      2       5.6888      0.00000
      3       6.7564      0.00000
      4       8.8001      0.00000
      5      13.7522      0.00000
      6      13.9823      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.8908      1.00000
      2       3.4616      0.00000
      3       6.0957      0.00000
      4       7.9650      0.00000
      5      13.4461      0.00000
      6      14.8740      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.9454      1.00000
      2       2.0607      0.00000
      3       6.0373      0.00000
      4       7.5621      0.00000
      5      13.3667      0.00000
      6      14.6688      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4402      1.00000
      2       3.9840      0.00000
      3       5.7216      0.00000
      4       6.5737      0.00000
      5      12.3980      0.00000
      6      12.7234      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.3549      1.00000
      2       2.9740      0.00000
      3       4.4212      0.00000
      4       6.2687      0.00000
      5      12.6839      0.00000
      6      15.1743      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.7168      1.00000
      2       3.4279      0.00000
      3       4.0083      0.00000
      4       6.8850      0.00000
      5      13.3034      0.00000
      6      16.3624      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.0296      1.00000
      2       2.5400      0.00000
      3       5.3677      0.00000
      4       5.7339      0.00000
      5      11.9200      0.00000
      6      12.3675      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.1096      1.00000
      2       3.6414      0.00000
      3       3.6414      0.00000
      4       5.0221      0.00000
      5      14.2668      0.00000
      6      16.1723      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
 18.762  26.179  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.179  36.531  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000  -0.000
 -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000
 -0.000  -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890
 -0.000  -0.000   7.890  -0.000  -0.000  14.719  -0.000  -0.000
 -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.719  -0.000
 -0.000  -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.719
 pseudopotential strength for first ion, spin component:           2
 18.592  25.942  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.942  36.203  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000  -0.000
 -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000
 -0.000  -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755
 -0.000  -0.000   7.755  -0.000  -0.000  14.467  -0.000  -0.000
 -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.467  -0.000
 -0.000  -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.467
 total augmentation occupancy for first ion, spin component:           1
  2.967  -0.751   0.000   0.000   0.000   0.000   0.000   0.000
 -0.751   0.553  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   1.305  -0.000  -0.000  -0.214   0.000   0.000
  0.000   0.000  -0.000   1.305   0.000   0.000  -0.214  -0.000
 -0.000  -0.000  -0.000   0.000   1.305   0.000  -0.000  -0.214
  0.000   0.000  -0.214   0.000   0.000   0.045  -0.000  -0.000
 -0.000   0.000   0.000  -0.214  -0.000  -0.000   0.045   0.000
  0.000   0.000   0.000  -0.000  -0.214  -0.000   0.000   0.045
 total augmentation occupancy for first ion, spin component:           2
  1.707  -0.805  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.805   0.355   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   1.148  -0.000  -0.000  -0.170   0.000   0.000
 -0.000  -0.000  -0.000   1.148   0.000   0.000  -0.170  -0.000
 -0.000   0.000  -0.000   0.000   1.148   0.000  -0.000  -0.170
 -0.000   0.000  -0.170   0.000   0.000   0.033  -0.000  -0.000
  0.000   0.000   0.000  -0.170  -0.000  -0.000   0.033   0.000
 -0.000   0.000   0.000  -0.000  -0.170  -0.000   0.000   0.033


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.923   0.583   0.000   1.505



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.088   0.547   0.000   0.634

    CHARGE:  cpu time    0.0060: real time    0.0060
    FORLOC:  cpu time    0.0004: real time    0.0004
    FORNL :  cpu time    0.0067: real time    0.0067
    STRESS:  cpu time    0.0308: real time    0.0308
    FORCOR:  cpu time    0.0148: real time    0.0148
    FORHAR:  cpu time    0.0015: real time    0.0015
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.26512     1.26512     1.26512
  Ewald     -37.14984   -37.14984   -37.14984    -0.00000     0.00000    -0.00000
  Hartree     1.02574     1.02574     1.02574     0.00000     0.00000     0.00000
  E(xc)     -11.89403   -11.89403   -11.89403     0.00001     0.00001     0.00001
  Local     -12.07179   -12.07179   -12.07179     0.00003     0.00003     0.00003
  n-local    39.97088    39.15905    40.13489    -0.15681     0.39274     0.03457
  augment    -6.77575    -6.77575    -6.77581    -0.00004    -0.00002    -0.00002
  Kinetic    21.80511    29.72970    26.00131     4.46071    -2.45310    -4.89415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00026    -0.00026    -0.00026     0.00000     0.00000    -0.00000
  in kB      -0.01576    -0.01576    -0.01576     0.00000     0.00000    -0.00000
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       26.61
      direct lattice vectors                 reciprocal lattice vectors
     2.369540403  2.369540403  0.000000000     0.211011384  0.211011384 -0.211011384
     0.000000000  2.369540403  2.369540403    -0.211011384  0.211011384  0.211011384
     2.369540403  0.000000000  2.369540403     0.211011384 -0.211011384  0.211011384

  length of vectors
     3.351036175  3.351036175  3.351036175     0.365482438  0.365482438  0.365482438


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.175E-04 -.175E-04 0.131E-05   0.780E-16 -.218E-15 -.333E-16   0.133E-20 0.900E-21 -.345E-21   -.866E-12 -.866E-12 -.394E-13
 -----------------------------------------------------------------------------------------------
   -.175E-04 -.175E-04 0.131E-05   0.780E-16 -.218E-15 -.333E-16   0.133E-20 0.900E-21 -.345E-21   -.866E-12 -.866E-12 -.394E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23695      0.23695      0.00000         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000018      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.99249268 eV

  energy  without entropy=       -1.98794151  energy(sigma->0) =       -1.99021710

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1993046E-05-0.199E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.5110995E-01 0.511E-01


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


    POTLOK:  cpu time    0.0176: real time    0.0176


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


 stress matrix after NEB project (eV)
     -0.00026      0.00000     -0.00000
      0.00000     -0.00026      0.00000
     -0.00000      0.00000     -0.00026
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000453    0.000262
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.579E-44   g(Stress)= 0.198E-08

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.9397
 eigenvalue spectrum of G is 13.9397


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


    WAVPRE:  cpu time    0.0019: real time    0.0019
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.0012: real time    0.0012
     LOOP+:  cpu time    0.7901: real time    0.7901


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


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0426: real time    0.0426
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0642: real time    0.0642

 eigenvalue-minimisations  :   756
 total energy-change (2. order) :-0.5489794E-07  (-0.1625129E-06)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664669 magnetization      -0.0508048

 Broyden mixing:
  rms(total) = 0.96332E-04    rms(broyden)= 0.96317E-04
  rms(prec ) = 0.34353E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07732469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69879640
  PAW double counting   =       147.74472218     -130.13437618
  entropy T*S    EENTRO =        -0.00455173
  eigenvalues    EBANDS =         0.30525055
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249274 eV

  energy without entropy =       -1.98794100  energy(sigma->0) =       -1.99021687


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0147: real time    0.0147
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0436: real time    0.0436
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0652: real time    0.0652

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.9751258E-07  (-0.2342088E-08)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664703 magnetization      -0.0508028

 Broyden mixing:
  rms(total) = 0.53462E-04    rms(broyden)= 0.53461E-04
  rms(prec ) = 0.20048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9588
  0.9588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07698001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69882207
  PAW double counting   =       147.75468028     -130.14432548
  entropy T*S    EENTRO =        -0.00455171
  eigenvalues    EBANDS =         0.30492284
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249264 eV

  energy without entropy =       -1.98794093  energy(sigma->0) =       -1.99021678


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0135: real time    0.0135
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0470: real time    0.0470
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0676: real time    0.0676

 eigenvalue-minimisations  :   858
 total energy-change (2. order) :-0.6283200E-07  (-0.3873053E-08)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664753 magnetization      -0.0508056

 Broyden mixing:
  rms(total) = 0.30959E-04    rms(broyden)= 0.30959E-04
  rms(prec ) = 0.31458E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2560
  0.7544  1.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07652420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69884341
  PAW double counting   =       147.76536741     -130.15501037
  entropy T*S    EENTRO =        -0.00455161
  eigenvalues    EBANDS =         0.30448595
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249270 eV

  energy without entropy =       -1.98794109  energy(sigma->0) =       -1.99021690


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




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


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0404: real time    0.0404
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0610: real time    0.0610

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.2537999E-07  (-0.1169295E-09)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664756 magnetization      -0.0508049

 Broyden mixing:
  rms(total) = 0.15480E-04    rms(broyden)= 0.15480E-04
  rms(prec ) = 0.15625E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1414
  1.8441  0.9549  0.6253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07651355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69884532
  PAW double counting   =       147.76070928     -130.15035420
  entropy T*S    EENTRO =        -0.00455161
  eigenvalues    EBANDS =         0.30447920
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249268 eV

  energy without entropy =       -1.98794106  energy(sigma->0) =       -1.99021687


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0336: real time    0.0336
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0546: real time    0.0546

 eigenvalue-minimisations  :   546
 total energy-change (2. order) :-0.1009185E-07  (-0.3504612E-11)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664756 magnetization      -0.0508049

 Broyden mixing:
  rms(total) = 0.93128E-05    rms(broyden)= 0.93128E-05
  rms(prec ) = 0.95898E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6229
  2.4925  2.4925  0.8736  0.6331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07651594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69884439
  PAW double counting   =       147.75620875     -130.14585815
  entropy T*S    EENTRO =        -0.00455161
  eigenvalues    EBANDS =         0.30448514
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249269 eV

  energy without entropy =       -1.98794107  energy(sigma->0) =       -1.99021688


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0136: real time    0.0136
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0334: real time    0.0334
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0539: real time    0.0539

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.1041226E-07  (-0.1278598E-11)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664756 magnetization      -0.0508050

 Broyden mixing:
  rms(total) = 0.18979E-05    rms(broyden)= 0.18978E-05
  rms(prec ) = 0.19172E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4483
  2.6897  2.2615  0.9301  0.6800  0.6800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07651070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69884326
  PAW double counting   =       147.74761019     -130.13726617
  entropy T*S    EENTRO =        -0.00455161
  eigenvalues    EBANDS =         0.30448532
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249270 eV

  energy without entropy =       -1.98794108  energy(sigma->0) =       -1.99021689


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0143: real time    0.0143
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0326: real time    0.0326
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0534: real time    0.0534

 eigenvalue-minimisations  :   534
 total energy-change (2. order) : 0.1492111E-08  (-0.6939180E-12)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664756 magnetization      -0.0508050

 Broyden mixing:
  rms(total) = 0.35326E-06    rms(broyden)= 0.35249E-06
  rms(prec ) = 0.36430E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3366
  2.6388  2.2195  1.0011  0.8540  0.6532  0.6532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07651035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69884357
  PAW double counting   =       147.74861141     -130.13826670
  entropy T*S    EENTRO =        -0.00455161
  eigenvalues    EBANDS =         0.30448461
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249270 eV

  energy without entropy =       -1.98794108  energy(sigma->0) =       -1.99021689


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0142: real time    0.0142
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0322: real time    0.0322
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0531: real time    0.0531

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1035872E-08  (-0.1461291E-13)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664756 magnetization      -0.0508050

 Broyden mixing:
  rms(total) = 0.18805E-06    rms(broyden)= 0.18661E-06
  rms(prec ) = 0.19883E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4146
  2.5081  2.1938  2.1938  0.9298  0.7671  0.6876  0.6221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07651030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69884361
  PAW double counting   =       147.74884148     -130.13849649
  entropy T*S    EENTRO =        -0.00455161
  eigenvalues    EBANDS =         0.30448431
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249270 eV

  energy without entropy =       -1.98794108  energy(sigma->0) =       -1.99021689


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0381: real time    0.0381
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.0555: real time    0.0555

 eigenvalue-minimisations  :   486
 total energy-change (2. order) : 0.2158913E-09  ( 0.2252131E-13)
 number of electron       3.9999998 magnetization       2.0000000
 augmentation part       -0.2664756 magnetization      -0.0508050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26525486
  Ewald energy   TEWEN  =      -111.45344791
  -Hartree energ DENC   =        -3.07651032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69884364
  PAW double counting   =       147.74892260     -130.13857751
  entropy T*S    EENTRO =        -0.00455161
  eigenvalues    EBANDS =         0.30448426
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99249270 eV

  energy without entropy =       -1.98794108  energy(sigma->0) =       -1.99021689


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.1304



 E-fermi :   0.5485     XC(G=0):  -8.5993     alpha+bet : -9.0148

 Fermi energy:         5.6303915765

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8801      1.00000
      2       8.6191      0.00000
      3       8.6191      0.00000
      4       8.6191      0.00000
      5      12.9767      0.00000
      6      12.9767      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5954      1.00000
      2       6.8061      0.00000
      3       8.3349      0.00000
      4       8.3350      0.00000
      5      12.6273      0.00000
      6      13.4811      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7562      1.00000
      2       3.7341      1.00000
      3       7.8533      0.00000
      4       7.8533      0.00000
      5      11.9940      0.00000
      6      13.4913      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4512      1.00000
      2       0.9126      1.00000
      3       7.5247      0.00000
      4       7.5247      0.00000
      5      11.5963      0.00000
      6      12.6660      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4052      1.00000
      2      -0.6558      1.00000
      3       7.4169      0.00000
      4       7.4170      0.00000
      5      11.4760      0.00000
      6      12.3160      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.5001      1.00000
      2       7.4899      0.00000
      3       7.6281      0.00000
      4       7.6282      0.00000
      5      11.5274      0.00000
      6      14.3095      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8442      1.00000
      2       4.8779      1.00000
      3       6.9903      0.00000
      4       7.3270      0.00000
      5      11.3967      0.00000
      6      13.0188      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6793      1.00000
      2       1.9871      1.00000
      3       6.5816      0.00000
      4       6.6997      0.00000
      5      11.0286      0.00000
      6      13.2147      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3467      1.00000
      2      -0.1870      1.00000
      3       5.9319      0.00001
      4       6.8117      0.00000
      5      10.9275      0.00000
      6      13.1449      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7441      1.00000
      2       0.3844      1.00000
      3       5.5822      0.75235
      4       7.2768      0.00000
      5      11.4899      0.00000
      6      13.0620      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1188      1.00000
      2       2.9241      1.00000
      3       5.6525      0.37746
      4       7.9452      0.00000
      5      12.5857      0.00000
      6      13.1610      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1248      1.00000
      2       5.6383      0.45553
      3       6.4292      0.00000
      4       8.4789      0.00000
      5      12.9416      0.00000
      6      13.7445      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3762      1.00000
      2       5.1358      1.00000
      3       6.1949      0.00000
      4       6.1949      0.00000
      5       9.7316      0.00000
      6      10.7959      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3850      1.00000
      2       3.1401      1.00000
      3       5.0300      1.00000
      4       5.7830      0.01544
      5       9.5039      0.00000
      6      10.9399      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0554      1.00000
      2       0.9675      1.00000
      3       3.7667      1.00000
      4       5.8289      0.00250
      5       9.3869      0.00000
      6      13.2975      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.7167      1.00000
      2       0.5413      1.00000
      3       3.0158      1.00000
      4       6.3205      0.00000
      5       9.9313      0.00000
      6      15.2249      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9902      1.00000
      2       2.3255      1.00000
      3       3.1347      1.00000
      4       7.1529      0.00000
      5      11.0886      0.00000
      6      14.7500      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.5864      1.00000
      2       2.2924      1.00000
      3       5.2248      1.00000
      4       5.2248      1.00000
      5       8.5718      0.00000
      6       8.6756      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4418      1.00000
      2       1.0265      1.00000
      3       3.5893      1.00000
      4       5.1331      1.00000
      5       8.4183      0.00000
      6      10.0961      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8928      1.00000
      2       0.9403      1.00000
      3       1.7650      1.00000
      4       5.5189      0.94256
      5       8.8639      0.00000
      6      13.0847      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9215      1.00000
      2       0.1914      1.00000
      3       4.8905      1.00000
      4       4.8905      1.00000
      5       8.0278      0.00000
      6       8.1771      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.0192      1.00000
      2       3.8375      1.00000
      3       4.8320      1.00000
      4       6.9522      0.00000
      5      11.7482      0.00000
      6      11.9679      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.7453      1.00000
      2       1.5376      1.00000
      3       4.1928      1.00000
      4       6.0762      0.00000
      5      11.4485      0.00000
      6      12.9069      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7471      1.00000
      2       0.0718      1.00000
      3       4.1458      1.00000
      4       5.6554      0.36153
      5      11.3771      0.00000
      6      12.6877      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2857      1.00000
      2       2.1097      1.00000
      3       3.7834      1.00000
      4       4.6384      1.00000
      5      10.4202      0.00000
      6      10.7109      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.1360      1.00000
      2       1.0139      1.00000
      3       2.4734      1.00000
      4       4.3299      1.00000
      5      10.7029      0.00000
      6      13.2161      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.5216      1.00000
      2       1.4968      1.00000
      3       2.0459      1.00000
      4       4.9622      1.00000
      5      11.3303      0.00000
      6      14.4026      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -1.7862      1.00000
      2       0.5664      1.00000
      3       3.4257      1.00000
      4       3.7867      1.00000
      5       9.9536      0.00000
      6      10.3527      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.6318      1.00000
      2       1.6762      1.00000
      3       1.6762      1.00000
      4       3.0438      1.00000
      5      12.3471      0.00000
      6      14.1947      0.00000
 Fermi energy:         0.5485050735

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9721      1.00000
      2      10.3993      0.00000
      3      10.3993      0.00000
      4      10.3993      0.00000
      5      15.0125      0.00000
      6      15.0125      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6902      1.00000
      2       8.6450      0.00000
      3      10.1312      0.00000
      4      10.1312      0.00000
      5      14.6232      0.00000
      6      15.4962      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8612      1.00000
      2       5.6287      0.00000
      3       9.6663      0.00000
      4       9.6663      0.00000
      5      13.9508      0.00000
      6      15.5097      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5819      1.00000
      2       2.8528      0.00000
      3       9.3421      0.00000
      4       9.3421      0.00000
      5      13.5283      0.00000
      6      14.7028      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.5848      1.00000
      2       1.3391      0.00000
      3       9.2342      0.00000
      4       9.2342      0.00000
      5      13.3985      0.00000
      6      14.3587      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5959      1.00000
      2       9.2730      0.00000
      3       9.4602      0.00000
      4       9.4602      0.00000
      5      13.5829      0.00000
      6      16.3278      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9476      1.00000
      2       6.7430      0.00000
      3       8.8408      0.00000
      4       9.1508      0.00000
      5      13.4221      0.00000
      6      15.0468      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.8022      1.00000
      2       3.9051      0.00000
      3       8.4260      0.00000
      4       8.5535      0.00000
      5      13.0699      0.00000
      6      15.1507      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5194      1.00000
      2       1.7931      0.00000
      3       7.7936      0.00000
      4       8.6580      0.00000
      5      12.9674      0.00000
      6      15.0568      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8960      1.00000
      2       2.3415      0.00000
      3       7.4578      0.00000
      4       9.1056      0.00000
      5      13.5158      0.00000
      6      14.9835      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2333      1.00000
      2       4.8252      0.00000
      3       7.5377      0.00000
      4       9.7488      0.00000
      5      14.5797      0.00000
      6      15.1179      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2249      1.00000
      2       7.4770      0.00000
      3       8.3193      0.00000
      4      10.2599      0.00000
      5      14.9063      0.00000
      6      15.7653      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4853      1.00000
      2       6.9414      0.00000
      3       8.0655      0.00000
      4       8.0655      0.00000
      5      11.7999      0.00000
      6      12.8477      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5108      1.00000
      2       5.0030      0.00000
      3       6.9346      0.00000
      4       7.6601      0.00000
      5      11.5607      0.00000
      6      12.9434      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.2244      1.00000
      2       2.9100      0.00000
      3       5.6835      0.00000
      4       7.7032      0.00000
      5      11.4341      0.00000
      6      15.2495      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9091      1.00000
      2       2.5156      0.00000
      3       4.9415      0.00000
      4       8.1827      0.00000
      5      11.9700      0.00000
      6      17.1304      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.1282      1.00000
      2       4.2140      0.00000
      3       5.0875      0.00000
      4       8.9908      0.00000
      5      13.1197      0.00000
      6      16.7390      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.7287      1.00000
      2       4.1632      0.00000
      3       7.1112      0.00000
      4       7.1112      0.00000
      5      10.6441      0.00000
      6      10.7098      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.6305      1.00000
      2       2.9493      0.00000
      3       5.5368      0.00000
      4       7.0202      0.00000
      5      10.4626      0.00000
      6      12.0945      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.1329      1.00000
      2       2.9121      0.00000
      3       3.7425      0.00000
      4       7.3990      0.00000
      5      10.9050      0.00000
      6      15.0434      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.1523      1.00000
      2       2.1679      0.00000
      3       6.7812      0.00000
      4       6.7812      0.00000
      5      10.0499      0.00000
      6      10.2501      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1345      1.00000
      2       5.6900      0.00000
      3       6.7574      0.00000
      4       8.8014      0.00000
      5      13.7534      0.00000
      6      13.9835      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.8901      1.00000
      2       3.4623      0.00000
      3       6.0967      0.00000
      4       7.9661      0.00000
      5      13.4473      0.00000
      6      14.8754      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.9446      1.00000
      2       2.0612      0.00000
      3       6.0383      0.00000
      4       7.5632      0.00000
      5      13.3679      0.00000
      6      14.6701      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4395      1.00000
      2       3.9850      0.00000
      3       5.7225      0.00000
      4       6.5747      0.00000
      5      12.3992      0.00000
      6      12.7245      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.3539      1.00000
      2       2.9746      0.00000
      3       4.4220      0.00000
      4       6.2696      0.00000
      5      12.6851      0.00000
      6      15.1757      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.7160      1.00000
      2       3.4286      0.00000
      3       4.0090      0.00000
      4       6.8859      0.00000
      5      13.3047      0.00000
      6      16.3639      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.0285      1.00000
      2       2.5406      0.00000
      3       5.3685      0.00000
      4       5.7347      0.00000
      5      11.9213      0.00000
      6      12.3686      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.1107      1.00000
      2       3.6420      0.00000
      3       3.6420      0.00000
      4       5.0228      0.00000
      5      14.2683      0.00000
      6      16.1737      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
 18.762  26.178  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.178  36.531  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000  -0.000
 -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000
 -0.000  -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890
 -0.000  -0.000   7.890  -0.000  -0.000  14.719  -0.000  -0.000
 -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.719  -0.000
 -0.000  -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.719
 pseudopotential strength for first ion, spin component:           2
 18.592  25.942  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.942  36.202  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000  -0.000
 -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755  -0.000
 -0.000  -0.000  -0.000  -0.000   4.160  -0.000  -0.000   7.755
 -0.000  -0.000   7.755  -0.000  -0.000  14.467  -0.000  -0.000
 -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.467  -0.000
 -0.000  -0.000  -0.000  -0.000   7.755  -0.000  -0.000  14.467
 total augmentation occupancy for first ion, spin component:           1
  2.967  -0.751  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.751   0.554   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.305  -0.000  -0.000  -0.214   0.000   0.000
  0.000   0.000  -0.000   1.305   0.000   0.000  -0.214  -0.000
  0.000   0.000  -0.000   0.000   1.305  -0.000  -0.000  -0.214
  0.000   0.000  -0.214   0.000  -0.000   0.045  -0.000  -0.000
  0.000  -0.000   0.000  -0.214  -0.000  -0.000   0.045   0.000
  0.000   0.000  -0.000  -0.000  -0.214  -0.000   0.000   0.045
 total augmentation occupancy for first ion, spin component:           2
  1.707  -0.805  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.805   0.355   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   1.148  -0.000  -0.000  -0.170   0.000   0.000
  0.000   0.000  -0.000   1.148   0.000   0.000  -0.170  -0.000
 -0.000  -0.000  -0.000   0.000   1.148   0.000  -0.000  -0.170
 -0.000   0.000  -0.170   0.000   0.000   0.033  -0.000  -0.000
  0.000   0.000   0.000  -0.170  -0.000  -0.000   0.033   0.000
 -0.000   0.000   0.000  -0.000  -0.170  -0.000   0.000   0.033


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.923   0.583   0.000   1.505



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.088   0.547   0.000   0.634

    CHARGE:  cpu time    0.0030: real time    0.0030
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0061: real time    0.0061
    STRESS:  cpu time    0.0300: real time    0.0300
    FORCOR:  cpu time    0.0150: real time    0.0150
    FORHAR:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.26525     1.26525     1.26525
  Ewald     -37.15115   -37.15115   -37.15115     0.00000     0.00000    -0.00000
  Hartree     1.02550     1.02550     1.02550     0.00000     0.00000     0.00000
  E(xc)     -11.89419   -11.89419   -11.89419     0.00001     0.00001     0.00001
  Local     -12.07050   -12.07050   -12.07050     0.00003     0.00003     0.00003
  n-local    39.97084    39.15870    40.13465    -0.15698     0.39279     0.03483
  augment    -6.77568    -6.77568    -6.77574    -0.00004    -0.00002    -0.00002
  Kinetic    21.80526    29.73092    26.00196     4.46119    -2.45338    -4.89445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00000     0.00000     0.00000     0.00000    -0.00000     0.00000
  in kB       0.00000     0.00000     0.00000     0.00000    -0.00000     0.00000
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       26.61
      direct lattice vectors                 reciprocal lattice vectors
     2.369456999  2.369456999  0.000000000     0.211018812  0.211018812 -0.211018812
     0.000000000  2.369456999  2.369456999    -0.211018812  0.211018812  0.211018812
     2.369456999  0.000000000  2.369456999     0.211018812 -0.211018812  0.211018812

  length of vectors
     3.350918223  3.350918223  3.350918223     0.365495303  0.365495303  0.365495303


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.175E-04 -.175E-04 0.131E-05   -.335E-15 -.137E-15 0.265E-17   -.201E-21 -.198E-21 0.246E-21   0.726E-12 0.726E-12 0.211E-13
 -----------------------------------------------------------------------------------------------
   -.175E-04 -.175E-04 0.131E-05   -.335E-15 -.137E-15 0.265E-17   -.201E-21 -.198E-21 0.246E-21   0.726E-12 0.726E-12 0.211E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23695      0.23695      0.00000         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000018      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.99249270 eV

  energy  without entropy=       -1.98794108  energy(sigma->0) =       -1.99021689

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1265244E-07-0.127E-07
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.3923005E-02-0.392E-02


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


    POTLOK:  cpu time    0.0178: real time    0.0178


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000     -0.00000
      0.00000     -0.00000      0.00000
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.000000    0.000000
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.141E-44   g(Stress)= 0.374E-17

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.9391
 eigenvalue spectrum of G is 13.9391


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    0.6084: real time    0.6084
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.923   0.583   0.000   1.505



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.088   0.547   0.000   0.634


 total amount of memory used by VASP MPI-rank0    34470. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        434. kBytes
   fftplans  :        800. kBytes
   grid      :       1894. kBytes
   one-center:          6. kBytes
   wavefun   :       1336. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.222
                            User time (sec):        3.185
                          System time (sec):        0.037
                         Elapsed time (sec):        4.252
  
                   Maximum memory used (kb):       71968.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         5670
                          Major page faults:            2
                 Voluntary context switches:         1063
