 vasp.6.2.0 18Jan21 (build May 29 2021 13:05:38) complex                         
 executed on             LinuxGNU date 2022.02.14  21:12:08
 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-05
   EDIFFG = -0.05
   ENCUT = 240
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   ISPIN = 2
   LORBIT = 10
   NELM = 15
   NSW = 25
   NUPDOWN = 2
   POTIM = 0.1
   SIGMA = 0.1

 POTCAR:    PAW_PBE Si 05Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 2 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Si 05Jan2001                  
   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 Conjugate-Gradient 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       =     3.9000000000
  
  Lattice vectors:
  
 A1 = (   1.9500000000,   1.9500000000,   0.0000000000)
 A2 = (   0.0000000000,   1.9500000000,   1.9500000000)
 A3 = (   1.9500000000,   0.0000000000,   1.9500000000)


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 :      14.8297

  direct lattice vectors                    reciprocal lattice vectors
     1.950000000  1.950000000  0.000000000     0.256410256  0.256410256 -0.256410256
     0.000000000  1.950000000  1.950000000    -0.256410256  0.256410256  0.256410256
     1.950000000  0.000000000  1.950000000     0.256410256 -0.256410256  0.256410256

  length of vectors
     2.757716447  2.757716447  2.757716447     0.444115592  0.444115592  0.444115592

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

  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)
     0.032051282  0.032051282 -0.032051282     0.125000000  0.000000000  0.000000000
    -0.032051282  0.032051282  0.032051282     0.000000000  0.125000000 -0.000000000
     0.032051282 -0.032051282  0.032051282    -0.000000000 -0.000000000  0.125000000

  Length of vectors
     0.055514449  0.055514449  0.055514449

  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
  0.032051  0.032051 -0.032051      8.000000
  0.064103  0.064103 -0.064103      8.000000
  0.096154  0.096154 -0.096154      8.000000
  0.128205  0.128205 -0.128205      4.000000
  0.000000  0.064103  0.000000      6.000000
  0.032051  0.096154 -0.032051     24.000000
  0.064103  0.128205 -0.064103     24.000000
  0.096154  0.160256 -0.096154     24.000000
 -0.128205 -0.064103  0.128205     24.000000
 -0.096154 -0.032051  0.096154     24.000000
 -0.064103  0.000000  0.064103     12.000000
  0.000000  0.128205  0.000000      6.000000
  0.032051  0.160256 -0.032051     24.000000
  0.064103  0.192308 -0.064103     24.000000
 -0.160256 -0.032051  0.160256     24.000000
 -0.128205  0.000000  0.128205     12.000000
  0.000000  0.192308  0.000000      6.000000
  0.032051  0.224359 -0.032051     24.000000
 -0.192308  0.000000  0.192308     12.000000
  0.000000  0.256410  0.000000      3.000000
  0.064103  0.128205  0.000000     24.000000
  0.096154  0.160256 -0.032051     48.000000
 -0.128205 -0.064103  0.192308     24.000000
  0.064103  0.192308  0.000000     24.000000
 -0.160256 -0.032051  0.224359     48.000000
 -0.128205  0.000000  0.192308     24.000000
 -0.192308  0.000000  0.256410     12.000000
 -0.128205  0.000000  0.256410      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     29   k-points in BZ     NKDIM =     29   number of bands    NBANDS=      7
   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 =   1000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2454
   dimension x,y,z NGX =    10 NGY =   10 NGZ =   10
   dimension x,y,z NGXF=    20 NGYF=   20 NGZF=   20
   support grid    NGXF=    20 NGYF=   20 NGZF=   20
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of   6.03,  6.03,  6.03 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.06, 12.06, 12.06 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.   3.48  3.48  3.48*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-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-01   stopping-criterion for IOM
   NSW    =     25    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     25    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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=  -0.174E-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 =  0.36E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.83       100.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.057751  1.998860 15.222711  1.118838
  Thomas-Fermi vector in A             =   2.193036

 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



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


 conjugate gradient 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            5
 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 :       14.83
      direct lattice vectors                 reciprocal lattice vectors
     1.950000000  1.950000000  0.000000000     0.256410256  0.256410256 -0.256410256
     0.000000000  1.950000000  1.950000000    -0.256410256  0.256410256  0.256410256
     1.950000000  0.000000000  1.950000000     0.256410256 -0.256410256  0.256410256

  length of vectors
     2.757716447  2.757716447  2.757716447     0.444115592  0.444115592  0.444115592



 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.03205128  0.03205128 -0.03205128       0.016
   0.06410256  0.06410256 -0.06410256       0.016
   0.09615385  0.09615385 -0.09615385       0.016
   0.12820513  0.12820513 -0.12820513       0.008
   0.00000000  0.06410256  0.00000000       0.012
   0.03205128  0.09615385 -0.03205128       0.047
   0.06410256  0.12820513 -0.06410256       0.047
   0.09615385  0.16025641 -0.09615385       0.047
  -0.12820513 -0.06410256  0.12820513       0.047
  -0.09615385 -0.03205128  0.09615385       0.047
  -0.06410256  0.00000000  0.06410256       0.023
   0.00000000  0.12820513  0.00000000       0.012
   0.03205128  0.16025641 -0.03205128       0.047
   0.06410256  0.19230769 -0.06410256       0.047
  -0.16025641 -0.03205128  0.16025641       0.047
  -0.12820513  0.00000000  0.12820513       0.023
   0.00000000  0.19230769  0.00000000       0.012
   0.03205128  0.22435897 -0.03205128       0.047
  -0.19230769  0.00000000  0.19230769       0.023
   0.00000000  0.25641026  0.00000000       0.006
   0.06410256  0.12820513  0.00000000       0.047
   0.09615385  0.16025641 -0.03205128       0.094
  -0.12820513 -0.06410256  0.19230769       0.047
   0.06410256  0.19230769  0.00000000       0.047
  -0.16025641 -0.03205128  0.22435897       0.094
  -0.12820513  0.00000000  0.19230769       0.047
  -0.19230769  0.00000000  0.25641026       0.023
  -0.12820513  0.00000000  0.25641026       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):
   0.19500000  0.19500000  0.00000000



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     137
 k-point   2 :   0.1250 0.0000 0.0000  plane waves:     128
 k-point   3 :   0.2500 0.0000 0.0000  plane waves:     132
 k-point   4 :   0.3750 0.0000 0.0000  plane waves:     123
 k-point   5 :   0.5000 0.0000 0.0000  plane waves:     120
 k-point   6 :   0.1250 0.1250 0.0000  plane waves:     125
 k-point   7 :   0.2500 0.1250 0.0000  plane waves:     132
 k-point   8 :   0.3750 0.1250 0.0000  plane waves:     126
 k-point   9 :   0.5000 0.1250 0.0000  plane waves:     125
 k-point  10 :  -0.3750 0.1250 0.0000  plane waves:     126
 k-point  11 :  -0.2500 0.1250 0.0000  plane waves:     131
 k-point  12 :  -0.1250 0.1250 0.0000  plane waves:     133
 k-point  13 :   0.2500 0.2500 0.0000  plane waves:     133
 k-point  14 :   0.3750 0.2500 0.0000  plane waves:     128
 k-point  15 :   0.5000 0.2500 0.0000  plane waves:     124
 k-point  16 :  -0.3750 0.2500 0.0000  plane waves:     125
 k-point  17 :  -0.2500 0.2500 0.0000  plane waves:     125
 k-point  18 :   0.3750 0.3750 0.0000  plane waves:     129
 k-point  19 :   0.5000 0.3750 0.0000  plane waves:     121
 k-point  20 :  -0.3750 0.3750 0.0000  plane waves:     126
 k-point  21 :   0.5000 0.5000 0.0000  plane waves:     116
 k-point  22 :   0.3750 0.2500 0.1250  plane waves:     127
 k-point  23 :   0.5000 0.2500 0.1250  plane waves:     124
 k-point  24 :  -0.3750 0.2500 0.1250  plane waves:     122
 k-point  25 :   0.5000 0.3750 0.1250  plane waves:     124
 k-point  26 :  -0.3750 0.3750 0.1250  plane waves:     122
 k-point  27 :  -0.2500 0.3750 0.1250  plane waves:     121
 k-point  28 :  -0.3750 0.5000 0.1250  plane waves:     120
 k-point  29 :  -0.2500 0.5000 0.2500  plane waves:     116

 maximum and minimum number of plane-waves per node :       137      116

 maximum number of plane-waves:       137
 maximum index in each direction: 
   IXMAX=    3   IYMAX=    3   IZMAX=    3
   IXMIN=   -3   IYMIN=   -3   IZMIN=   -3


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


 total amount of memory used by VASP MPI-rank0    32203. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        256. kBytes
   fftplans  :        296. kBytes
   grid      :        704. kBytes
   one-center:          6. kBytes
   wavefun   :        941. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  7   NGY =  7   NGZ =  7
  (NGX  = 20   NGY  = 20   NGZ  = 20)
  gives a total of    343 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       4.0000000 magnetization       2.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2171 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.721
 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    0.0058: real time    0.0058
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0301: real time    0.0301
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0393: real time    0.0393

 eigenvalue-minimisations  :   959
 total energy-change (2. order) :-0.2069354E-01  (-0.1169935E+03)
 number of electron       4.0000000 magnetization       2.0000000
 augmentation part        4.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.38216742
  PAW double counting   =        87.74974443      -70.13601578
  entropy T*S    EENTRO =        -0.00297518
  eigenvalues    EBANDS =        21.50074239
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.02069354 eV

  energy without entropy =       -0.01771835  energy(sigma->0) =       -0.01920594


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




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


     EDDAV:  cpu time    0.0394: real time    0.0394
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0398: real time    0.0398

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.1368551E+01  (-0.1358422E+01)
 number of electron       4.0000000 magnetization       2.0000000
 augmentation part        4.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.38216742
  PAW double counting   =        87.74974443      -70.13601578
  entropy T*S    EENTRO =        -0.00546005
  eigenvalues    EBANDS =        20.13467593
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38924486 eV

  energy without entropy =       -1.38378481  energy(sigma->0) =       -1.38651483


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




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


     EDDAV:  cpu time    0.0326: real time    0.0326
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0331: real time    0.0331

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.4450235E-02  (-0.4446377E-02)
 number of electron       4.0000000 magnetization       2.0000000
 augmentation part        4.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.38216742
  PAW double counting   =        87.74974443      -70.13601578
  entropy T*S    EENTRO =        -0.00556931
  eigenvalues    EBANDS =        20.13033497
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.39369509 eV

  energy without entropy =       -1.38812578  energy(sigma->0) =       -1.39091043


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




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


     EDDAV:  cpu time    0.0407: real time    0.0407
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0412: real time    0.0412

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3050411E-05  (-0.3049806E-05)
 number of electron       4.0000000 magnetization       2.0000000
 augmentation part        4.0000000 magnetization       2.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.38216742
  PAW double counting   =        87.74974443      -70.13601578
  entropy T*S    EENTRO =        -0.00556949
  eigenvalues    EBANDS =        20.13033209
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.39369814 eV

  energy without entropy =       -1.38812865  energy(sigma->0) =       -1.39091340


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




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


     EDDAV:  cpu time    0.0309: real time    0.0309
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0329: real time    0.0329

 eigenvalue-minimisations  :   966
 total energy-change (2. order) : 0.1145537E-09  (-0.2172930E-09)
 number of electron       4.0000010 magnetization       2.0000005
 augmentation part       -0.2354884 magnetization      -0.0908016

 Broyden mixing:
  rms(total) = 0.30153E+00    rms(broyden)= 0.30152E+00
  rms(prec ) = 0.36769E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.38216742
  PAW double counting   =        87.74974443      -70.13601578
  entropy T*S    EENTRO =        -0.00556949
  eigenvalues    EBANDS =        20.13033209
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.39369814 eV

  energy without entropy =       -1.38812865  energy(sigma->0) =       -1.39091340


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0276: real time    0.0276
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0376: real time    0.0376

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6821653E-02  (-0.1418985E-02)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2363874 magnetization      -0.0901995

 Broyden mixing:
  rms(total) = 0.17265E+00    rms(broyden)= 0.17265E+00
  rms(prec ) = 0.21476E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  0.7782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.60095810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.34958153
  PAW double counting   =       158.72103315     -141.12277283
  entropy T*S    EENTRO =        -0.00559843
  eigenvalues    EBANDS =        20.06802212
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38687649 eV

  energy without entropy =       -1.38127806  energy(sigma->0) =       -1.38407727


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




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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0263: real time    0.0263
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0362: real time    0.0362

 eigenvalue-minimisations  :   847
 total energy-change (2. order) :-0.6882110E-03  (-0.6769237E-03)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2376896 magnetization      -0.0917109

 Broyden mixing:
  rms(total) = 0.92869E-01    rms(broyden)= 0.92869E-01
  rms(prec ) = 0.11221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4580
  0.6590  2.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.56822432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.33240443
  PAW double counting   =       250.07295071     -232.47949933
  entropy T*S    EENTRO =        -0.00554368
  eigenvalues    EBANDS =        20.02217721
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38756470 eV

  energy without entropy =       -1.38202102  energy(sigma->0) =       -1.38479286


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0347: real time    0.0347
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0445: real time    0.0445

 eigenvalue-minimisations  :  1071
 total energy-change (2. order) : 0.4442838E-03  (-0.1873670E-03)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385341 magnetization      -0.0921374

 Broyden mixing:
  rms(total) = 0.90573E-02    rms(broyden)= 0.90573E-02
  rms(prec ) = 0.11055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1993
  2.2908  0.6738  0.6332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54290603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30817776
  PAW double counting   =       334.96544121     -317.38387441
  entropy T*S    EENTRO =        -0.00550624
  eigenvalues    EBANDS =        19.98492367
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38712042 eV

  energy without entropy =       -1.38161418  energy(sigma->0) =       -1.38436730


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0310: real time    0.0310
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0396: real time    0.0396

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.8915105E-05  (-0.6206144E-05)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385341 magnetization      -0.0921374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54358688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30736716
  PAW double counting   =       333.35223693     -315.77192873
  entropy T*S    EENTRO =        -0.00550779
  eigenvalues    EBANDS =        19.98604517
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38712933 eV

  energy without entropy =       -1.38162154  energy(sigma->0) =       -1.38437543


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -80.0471



 E-fermi :   5.5956     XC(G=0): -10.9078     alpha+bet :-16.1732

 Fermi energy:        13.3097992250

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3260      1.00000
      2      19.7723      0.00000
      3      19.7725      0.00000
      4      19.7725      0.00000
      5      20.7581      0.00000
      6      20.7582      0.00000
      7      20.7582      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8784      1.00000
      2      15.3392      0.00000
      3      18.5227      0.00000
      4      18.5229      0.00000
      5      22.0099      0.00000
      6      22.4821      0.00000
      7      22.4824      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5428      1.00000
      2      10.1954      1.00000
      3      17.5647      0.00000
      4      17.5648      0.00000
      5      21.8718      0.00000
      6      22.2278      0.00000
      7      22.2285      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.3391      1.00000
      2       5.6179      1.00000
      3      17.2394      0.00000
      4      17.2396      0.00000
      5      20.4839      0.00000
      6      20.4844      0.00000
      7      21.9169      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       1.3690      1.00000
      2       2.1073      1.00000
      3      17.2493      0.00000
      4      17.2494      0.00000
      5      19.7262      0.00000
      6      19.7268      0.00000
      7      22.0758      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7293      1.00000
      2      16.6919      0.00000
      3      16.6920      0.00000
      4      18.4759      0.00000
      5      18.4794      0.00000
      6      23.0303      0.00000
      7      24.6191      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6902      1.00000
      2      12.1906      1.00000
      3      15.5242      0.00000
      4      17.1512      0.00000
      5      19.0471      0.00000
      6      21.6342      0.00000
      7      25.4781      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.7754      1.00000
      2       7.4316      1.00000
      3      15.1154      0.00000
      4      15.6901      0.00000
      5      18.0795      0.00000
      6      23.8067      0.00000
      7      23.9632      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.9581      1.00000
      2       3.3728      1.00000
      3      14.2469      0.00000
      4      15.4573      0.00000
      5      18.2455      0.00000
      6      22.2790      0.00000
      7      24.4095      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.0327      1.00000
      2       4.6291      1.00000
      3      13.3876      0.13568
      4      16.5083      0.00000
      5      19.4068      0.00000
      6      21.5009      0.00000
      7      24.0297      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5098      1.00000
      2       8.9471      1.00000
      3      13.2827      0.64946
      4      18.1033      0.00000
      5      21.3508      0.00000
      6      21.6663      0.00000
      7      23.6753      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1350      1.00000
      2      13.6561      0.00000
      3      14.1815      0.00000
      4      19.6180      0.00000
      5      21.9342      0.00000
      6      23.0795      0.00000
      7      23.5454      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9505      1.00000
      2      14.1037      0.00000
      3      14.1038      0.00000
      4      14.6829      0.00000
      5      15.7072      0.00000
      6      18.1106      0.00000
      7      29.0412      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.3337      1.00000
      2       9.9873      1.00000
      3      12.2393      1.00000
      4      13.4493      0.02428
      5      16.0050      0.00000
      6      19.4449      0.00000
      7      28.0434      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.1290      1.00000
      2       5.7413      1.00000
      3      10.2436      1.00000
      4      13.5699      0.00012
      5      16.2174      0.00000
      6      23.3985      0.00000
      7      26.4181      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.1144      1.00000
      2       4.4875      1.00000
      3       9.0293      1.00000
      4      14.4574      0.00000
      5      17.2118      0.00000
      6      25.3577      0.00000
      7      26.9517      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.6062      1.00000
      2       8.1517      1.00000
      3       8.9870      1.00000
      4      16.0686      0.00000
      5      18.9962      0.00000
      6      24.8446      0.00000
      7      25.3920      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.0205      1.00000
      2       9.0928      1.00000
      3      12.5371      1.00000
      4      12.5372      1.00000
      5      13.9642      0.00000
      6      16.2036      0.00000
      7      31.9496      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       2.1374      1.00000
      2       6.7294      1.00000
      3       8.9743      1.00000
      4      12.4042      1.00000
      5      14.8194      0.00000
      6      18.4035      0.00000
      7      31.0066      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       4.7885      1.00000
      2       4.8754      1.00000
      3       5.8973      1.00000
      4      13.0499      0.99988
      5      15.6469      0.00000
      6      22.9898      0.00000
      7      29.3475      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       3.6634      1.00000
      2       4.4131      1.00000
      3      12.0129      1.00000
      4      12.0130      1.00000
      5      13.3775      0.16915
      6      15.6370      0.00000
      7      33.5309      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.3614      1.00000
      2      10.9252      1.00000
      3      11.5991      1.00000
      4      15.5527      0.00000
      5      19.9457      0.00000
      6      20.8643      0.00000
      7      24.6459      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.1704      1.00000
      2       6.7173      1.00000
      3      11.1404      1.00000
      4      13.4175      0.06385
      5      20.1666      0.00000
      6      22.3783      0.00000
      7      24.5541      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       2.5425      1.00000
      2       3.2229      1.00000
      3      11.4902      1.00000
      4      12.2687      1.00000
      5      20.3732      0.00000
      6      21.5895      0.00000
      7      27.4879      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.5583      1.00000
      2       9.2630      1.00000
      3       9.3594      1.00000
      4      10.4185      1.00000
      5      18.3269      0.00000
      6      19.4444      0.00000
      7      27.1569      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.2573      1.00000
      2       5.5775      1.00000
      3       7.9066      1.00000
      4      10.2086      1.00000
      5      19.2253      0.00000
      6      23.2187      0.00000
      7      25.8197      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.2748      1.00000
      2       6.4737      1.00000
      3       7.3187      1.00000
      4      11.4000      1.00000
      5      20.3810      0.00000
      6      24.3054      0.00000
      7      24.8686      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       4.2259      1.00000
      2       4.9565      1.00000
      3       8.7056      1.00000
      4       9.5963      1.00000
      5      17.7698      0.00000
      6      18.9595      0.00000
      7      30.4812      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       5.9125      1.00000
      2       5.9126      1.00000
      3       6.0785      1.00000
      4       7.4756      1.00000
      5      23.0547      0.00000
      6      23.8056      0.00000
      7      23.8056      0.00000
 Fermi energy:         5.5956101338

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.0885      1.00000
      2      21.9306      0.00000
      3      21.9308      0.00000
      4      21.9308      0.00000
      5      23.1659      0.00000
      6      23.1661      0.00000
      7      23.1661      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6414      1.00000
      2      17.5933      0.00000
      3      20.7626      0.00000
      4      20.7628      0.00000
      5      24.1948      0.00000
      6      24.8064      0.00000
      7      24.8069      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.3072      1.00000
      2      12.4399      0.00000
      3      19.8055      0.00000
      4      19.8057      0.00000
      5      23.9955      0.00000
      6      24.5938      0.00000
      7      24.5949      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.8944      1.00000
      2       7.8583      0.00000
      3      19.4614      0.00000
      4      19.4616      0.00000
      5      22.8777      0.00000
      6      22.8786      0.00000
      7      24.0191      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       3.5815      1.00000
      2       4.3668      1.00000
      3      19.4511      0.00000
      4      19.4512      0.00000
      5      22.1401      0.00000
      6      22.1410      0.00000
      7      24.1634      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.4925      1.00000
      2      18.9566      0.00000
      3      18.9568      0.00000
      4      20.6039      0.00000
      5      20.7909      0.00000
      6      25.4129      0.00000
      7      26.9213      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.4545      1.00000
      2      14.4394      0.00000
      3      17.7907      0.00000
      4      19.3228      0.00000
      5      21.3520      0.00000
      6      23.9288      0.00000
      7      27.7338      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.4587      1.00000
      2       9.6728      0.00000
      3      17.3790      0.00000
      4      17.8843      0.00000
      5      20.3890      0.00000
      6      26.1412      0.00000
      7      26.1653      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       3.1863      1.00000
      2       5.6163      0.38471
      3      16.4713      0.00000
      4      17.7138      0.00000
      5      20.5232      0.00000
      6      24.6399      0.00000
      7      26.5384      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.1991      1.00000
      2       6.8699      0.00000
      3      15.6235      0.00000
      4      18.7516      0.00000
      5      21.6765      0.00000
      6      23.8706      0.00000
      7      26.1595      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.2752      1.00000
      2      11.1909      0.00000
      3      15.5229      0.00000
      4      20.3176      0.00000
      5      23.6267      0.00000
      6      24.0634      0.00000
      7      25.8151      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8988      1.00000
      2      15.9234      0.00000
      3      16.4102      0.00000
      4      21.7773      0.00000
      5      24.3452      0.00000
      6      25.2354      0.00000
      7      25.8389      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.7153      1.00000
      2      16.3725      0.00000
      3      16.3726      0.00000
      4      16.8537      0.00000
      5      17.9793      0.00000
      6      20.3754      0.00000
      7      31.3220      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.9001      1.00000
      2      12.2274      0.00000
      3      14.4655      0.00000
      4      15.7174      0.00000
      5      18.2615      0.00000
      6      21.6819      0.00000
      7      30.4169      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.3604      1.00000
      2       7.9805      0.00000
      3      12.4769      0.00000
      4      15.8367      0.00000
      5      18.4560      0.00000
      6      25.6392      0.00000
      7      28.7794      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       4.3416      1.00000
      2       6.7315      0.00000
      3      11.2640      0.00000
      4      16.7217      0.00000
      5      19.4465      0.00000
      6      27.7120      0.00000
      7      29.1381      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.6269      1.00000
      2      10.4064      0.00000
      3      11.2096      0.00000
      4      18.3237      0.00000
      5      21.2377      0.00000
      6      27.1692      0.00000
      7      27.8106      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       2.2127      1.00000
      2      11.3128      0.00000
      3      14.8054      0.00000
      4      14.8055      0.00000
      5      16.2244      0.00000
      6      18.3973      0.00000
      7      34.4346      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       4.3700      1.00000
      2       8.9489      0.00000
      3      11.2329      0.00000
      4      14.6718      0.00000
      5      17.0558      0.00000
      6      20.6275      0.00000
      7      33.4093      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       7.0350      0.00000
      2       7.0706      0.00000
      3       8.1620      0.00000
      4      15.3172      0.00000
      5      17.8751      0.00000
      6      25.2327      0.00000
      7      31.7005      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       5.9071      0.00001
      2       6.6280      0.00000
      3      14.2804      0.00000
      4      14.2806      0.00000
      5      15.6349      0.00000
      6      17.8206      0.00000
      7      36.0238      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.1268      1.00000
      2      13.1865      0.00000
      3      13.8206      0.00000
      4      17.7928      0.00000
      5      22.2330      0.00000
      6      23.1084      0.00000
      7      26.9688      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       2.0623      1.00000
      2       8.9585      0.00000
      3      13.3704      0.00000
      4      15.6753      0.00000
      5      22.4205      0.00000
      6      24.6512      0.00000
      7      26.8510      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       4.7528      1.00000
      2       5.4836      0.94339
      3      13.6962      0.00000
      4      14.5528      0.00000
      5      22.6015      0.00000
      6      23.9017      0.00000
      7      29.7178      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.7910      1.00000
      2      11.5202      0.00000
      3      11.5469      0.00000
      4      12.7043      0.00000
      5      20.6012      0.00000
      6      21.6567      0.00000
      7      29.4809      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       5.4856      0.94012
      2       7.8155      0.00000
      3      10.1386      0.00000
      4      12.4689      0.00000
      5      21.4714      0.00000
      6      25.4575      0.00000
      7      28.1361      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5045      1.00000
      2       8.7244      0.00000
      3       9.5410      0.00000
      4      13.6565      0.00000
      5      22.6211      0.00000
      6      26.5985      0.00000
      7      27.1483      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       6.4709      0.00000
      2       7.1641      0.00000
      3      10.9614      0.00000
      4      11.8493      0.00000
      5      20.0397      0.00000
      6      21.1669      0.00000
      7      32.8293      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       8.1619      0.00000
      2       8.1619      0.00000
      3       8.2402      0.00000
      4       9.7712      0.00000
      5      25.2453      0.00000
      6      26.0943      0.00000
      7      26.0944      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
 18.077  25.218   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.218  35.184   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.138  -0.000  -0.000   7.708  -0.000  -0.000
 -0.000  -0.000  -0.000   4.138  -0.000  -0.000   7.708  -0.000
  0.000   0.000  -0.000  -0.000   4.138  -0.000  -0.000   7.708
  0.000   0.000   7.708  -0.000  -0.000  14.370  -0.000  -0.000
 -0.000  -0.000  -0.000   7.708  -0.000  -0.000  14.370  -0.000
  0.000   0.000  -0.000  -0.000   7.708  -0.000  -0.000  14.370
 pseudopotential strength for first ion, spin component:           2
 17.847  24.899   0.000  -0.000   0.000   0.000  -0.000   0.000
 24.899  34.742   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.040  -0.000  -0.000   7.526  -0.000  -0.000
 -0.000  -0.000  -0.000   4.040  -0.000  -0.000   7.526  -0.000
  0.000   0.000  -0.000  -0.000   4.040  -0.000  -0.000   7.526
  0.000   0.000   7.526  -0.000  -0.000  14.031  -0.000  -0.000
 -0.000  -0.000  -0.000   7.526  -0.000  -0.000  14.031  -0.000
  0.000   0.000  -0.000  -0.000   7.526  -0.000  -0.000  14.031
 total augmentation occupancy for first ion, spin component:           1
  5.464  -2.395   0.000   0.000  -0.000   0.000   0.000   0.000
 -2.395   1.467   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   2.388   0.000   0.000  -0.565   0.000  -0.000
  0.000   0.000  -0.000   2.388   0.000   0.000  -0.565  -0.000
 -0.000   0.000   0.000   0.000   2.388   0.000  -0.000  -0.565
  0.000   0.000  -0.565   0.000   0.000   0.166  -0.000  -0.000
  0.000  -0.000   0.000  -0.565   0.000  -0.000   0.166   0.000
  0.000   0.000  -0.000   0.000  -0.565  -0.000   0.000   0.166
 total augmentation occupancy for first ion, spin component:           2
  2.428  -1.422  -0.000   0.000  -0.000   0.000   0.000   0.000
 -1.422   1.047   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   1.294   0.000   0.000  -0.246   0.000  -0.000
 -0.000   0.000   0.000   1.294   0.000  -0.000  -0.246   0.000
 -0.000   0.000   0.000   0.000   1.294  -0.000   0.000  -0.246
  0.000   0.000  -0.246  -0.000   0.000   0.072   0.000   0.000
  0.000   0.000   0.000  -0.246  -0.000   0.000   0.072   0.000
  0.000   0.000   0.000   0.000  -0.246   0.000   0.000   0.072


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.795   0.772   0.000   1.567



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.235   0.546   0.000   0.781

    CHARGE:  cpu time    0.0013: real time    0.0013
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0038: real time    0.0038
    STRESS:  cpu time    0.0176: real time    0.0176
    FORCOR:  cpu time    0.0057: real time    0.0057
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0002: real time    0.0002
    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     2.26997     2.26997     2.26997
  Ewald     -45.14259   -45.14259   -45.14259    -0.00000     0.00000    -0.00000
  Hartree     0.18173     0.18173     0.18173    -0.00000    -0.00000    -0.00000
  E(xc)     -13.18057   -13.18056   -13.18057     0.00004     0.00004     0.00004
  Local      -5.67842    -5.67843    -5.67842     0.00003     0.00003     0.00003
  n-local    39.51902    36.65131    38.43637    -0.85708     0.60850     1.09280
  augment    -6.02179    -6.02179    -6.02179    -0.00005    -0.00005    -0.00005
  Kinetic    24.74063    38.82161    32.47525     8.28958    -4.45973    -7.94824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.64307     2.64307     2.64307     0.00000    -0.00000    -0.00000
  in kB     285.55234   285.55234   285.55234     0.00000    -0.00000    -0.00000
  external pressure =      285.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       14.83
      direct lattice vectors                 reciprocal lattice vectors
     1.950000000  1.950000000  0.000000000     0.256410256  0.256410256 -0.256410256
     0.000000000  1.950000000  1.950000000    -0.256410256  0.256410256  0.256410256
     1.950000000  0.000000000  1.950000000     0.256410256 -0.256410256  0.256410256

  length of vectors
     2.757716447  2.757716447  2.757716447     0.444115592  0.444115592  0.444115592


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.512E-12 -.511E-12 -.173E-14   -.420E-16 0.139E-15 -.193E-15   -.577E-23 0.414E-23 -.215E-22   0.123E-14 0.119E-14 -.889E-16
 -----------------------------------------------------------------------------------------------
   -.512E-12 -.511E-12 -.173E-14   -.420E-16 0.139E-15 -.193E-15   -.577E-23 0.414E-23 -.215E-22   0.123E-14 0.119E-14 -.889E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19500      0.19500      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.38712933 eV

  energy  without entropy=       -1.38162154  energy(sigma->0) =       -1.38437543



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


    POTLOK:  cpu time    0.0076: real time    0.0076


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


 stress matrix after NEB project (eV)
      2.64307      0.00000     -0.00000
      0.00000      2.64307      0.00000
      0.00000     -0.00000      2.64307
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    4.577935    2.643072


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


    WAVPRE:  cpu time    0.0110: real time    0.0110
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0009: real time    0.0009
     LOOP+:  cpu time    0.3976: real time    0.3976


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


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0266: real time    0.0266
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0360: real time    0.0360

 eigenvalue-minimisations  :   847
 total energy-change (2. order) :-0.1858930E+00  (-0.6314834E-01)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2446412 magnetization      -0.0885695

 Broyden mixing:
  rms(total) = 0.72328E-01    rms(broyden)= 0.72302E-01
  rms(prec ) = 0.22181E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10480295
  Ewald energy   TEWEN  =      -132.06000770
  -Hartree energ DENC   =        -0.53163911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.50539761
  PAW double counting   =       329.07656529     -311.49939660
  entropy T*S    EENTRO =        -0.00514132
  eigenvalues    EBANDS =        16.78642406
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.57301346 eV

  energy without entropy =       -1.56787214  energy(sigma->0) =       -1.57044280


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0293: real time    0.0293
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0393: real time    0.0393

 eigenvalue-minimisations  :   959
 total energy-change (2. order) : 0.8906557E-02  (-0.8135380E-03)
 number of electron       4.0000009 magnetization       2.0000004
 augmentation part       -0.2431542 magnetization      -0.0901933

 Broyden mixing:
  rms(total) = 0.40010E-01    rms(broyden)= 0.40008E-01
  rms(prec ) = 0.13148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9525
  0.9525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10480295
  Ewald energy   TEWEN  =      -132.06000770
  -Hartree energ DENC   =        -0.59898602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.50114867
  PAW double counting   =       306.71669794     -289.13966314
  entropy T*S    EENTRO =        -0.00509851
  eigenvalues    EBANDS =        16.85851969
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56410690 eV

  energy without entropy =       -1.55900839  energy(sigma->0) =       -1.56155764


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0263: real time    0.0263
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0366: real time    0.0366

 eigenvalue-minimisations  :   875
 total energy-change (2. order) : 0.2357036E-02  (-0.1331755E-02)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2413931 magnetization      -0.0875372

 Broyden mixing:
  rms(total) = 0.27114E-01    rms(broyden)= 0.27114E-01
  rms(prec ) = 0.28858E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1864
  1.6770  0.6959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10480295
  Ewald energy   TEWEN  =      -132.06000770
  -Hartree energ DENC   =        -0.69955139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52505531
  PAW double counting   =       281.10571953     -263.52350563
  entropy T*S    EENTRO =        -0.00514310
  eigenvalues    EBANDS =        16.98021421
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56174987 eV

  energy without entropy =       -1.55660677  energy(sigma->0) =       -1.55917832


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




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


    POTLOK:  cpu time    0.0050: real time    0.0050
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0270: real time    0.0270
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0367: real time    0.0367

 eigenvalue-minimisations  :   882
 total energy-change (2. order) :-0.2985466E-03  (-0.7449909E-04)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411479 magnetization      -0.0880192

 Broyden mixing:
  rms(total) = 0.10590E-01    rms(broyden)= 0.10590E-01
  rms(prec ) = 0.10835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1278
  1.8990  0.8495  0.6350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10480295
  Ewald energy   TEWEN  =      -132.06000770
  -Hartree energ DENC   =        -0.70696373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52356691
  PAW double counting   =       283.73583472     -266.15368068
  entropy T*S    EENTRO =        -0.00513282
  eigenvalues    EBANDS =        16.98588918
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56204841 eV

  energy without entropy =       -1.55691559  energy(sigma->0) =       -1.55948200


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0296: real time    0.0296
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0392: real time    0.0392

 eigenvalue-minimisations  :   938
 total energy-change (2. order) : 0.1485802E-04  (-0.1723884E-05)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411454 magnetization      -0.0880829

 Broyden mixing:
  rms(total) = 0.65349E-02    rms(broyden)= 0.65349E-02
  rms(prec ) = 0.67763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3508
  1.9970  1.9970  0.7750  0.6341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10480295
  Ewald energy   TEWEN  =      -132.06000770
  -Hartree energ DENC   =        -0.70743005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52322091
  PAW double counting   =       287.48985916     -269.90587297
  entropy T*S    EENTRO =        -0.00513119
  eigenvalues    EBANDS =        16.98419058
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56203355 eV

  energy without entropy =       -1.55690237  energy(sigma->0) =       -1.55946796


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




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


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0164: real time    0.0164
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0263: real time    0.0263

 eigenvalue-minimisations  :   469
 total energy-change (2. order) : 0.1022110E-04  (-0.1671542E-06)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411260 magnetization      -0.0880708

 Broyden mixing:
  rms(total) = 0.13019E-02    rms(broyden)= 0.13019E-02
  rms(prec ) = 0.13062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4469
  2.6705  2.3638  0.8900  0.6888  0.6214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10480295
  Ewald energy   TEWEN  =      -132.06000770
  -Hartree energ DENC   =        -0.70875053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52394520
  PAW double counting   =       295.56074210     -277.97386327
  entropy T*S    EENTRO =        -0.00513206
  eigenvalues    EBANDS =        16.98335380
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56202333 eV

  energy without entropy =       -1.55689128  energy(sigma->0) =       -1.55945730


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0159: real time    0.0159
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0242: real time    0.0242

 eigenvalue-minimisations  :   469
 total energy-change (2. order) :-0.1076746E-05  (-0.2580833E-06)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411260 magnetization      -0.0880708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10480295
  Ewald energy   TEWEN  =      -132.06000770
  -Hartree energ DENC   =        -0.70888809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52398621
  PAW double counting   =       295.46856689     -277.88169150
  entropy T*S    EENTRO =        -0.00513233
  eigenvalues    EBANDS =        16.98353501
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56202441 eV

  energy without entropy =       -1.55689208  energy(sigma->0) =       -1.55945824


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -81.0207



 E-fermi :   4.9573     XC(G=0): -10.6036     alpha+bet :-14.9964

 Fermi energy:        12.1159570957

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5785      1.00000
      2      17.9762      0.00000
      3      17.9763      0.00000
      4      17.9763      0.00000
      5      19.5676      0.00000
      6      19.5676      0.00000
      7      19.5677      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1539      1.00000
      2      14.0724      0.00000
      3      16.9832      0.00000
      4      16.9833      0.00000
      5      20.4732      0.00000
      6      20.9940      0.00000
      7      20.9941      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8870      1.00000
      2       9.2070      1.00000
      3      16.0752      0.00000
      4      16.0753      0.00000
      5      20.2981      0.00000
      6      20.8325      0.00000
      7      20.8327      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8006      1.00000
      2       4.8615      1.00000
      3      15.7127      0.00000
      4      15.7128      0.00000
      5      19.2631      0.00000
      6      19.2633      0.00000
      7      20.2822      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.6429      1.00000
      2       1.6531      1.00000
      3      15.6703      0.00000
      4      15.6704      0.00000
      5      18.5981      0.00000
      6      18.5983      0.00000
      7      20.3708      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0124      1.00000
      2      15.3148      0.00000
      3      15.3148      0.00000
      4      16.6871      0.00000
      5      17.4252      0.00000
      6      21.7192      0.00000
      7      22.9650      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0265      1.00000
      2      11.0983      1.00000
      3      14.2106      0.00000
      4      15.5952      0.00000
      5      17.8497      0.00000
      6      20.2525      0.00000
      7      23.7884      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.2114      1.00000
      2       6.5815      1.00000
      3      13.8125      0.00000
      4      14.2325      0.00000
      5      16.9963      0.00000
      6      22.2408      0.00000
      7      22.3040      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.3497      1.00000
      2       2.7579      1.00000
      3      12.9438      0.00000
      4      14.1176      0.00000
      5      17.0747      0.00000
      6      20.8758      0.00000
      7      22.6114      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5677      1.00000
      2       3.9293      1.00000
      3      12.1680      0.23097
      4      15.0765      0.00000
      5      18.1371      0.00000
      6      20.1717      0.00000
      7      22.2994      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.9074      1.00000
      2       8.0260      1.00000
      3      12.0838      0.67531
      4      16.5100      0.00000
      5      19.9616      0.00000
      6      20.3953      0.00000
      7      21.9996      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4486      1.00000
      2      12.5792      0.00000
      3      12.8591      0.00000
      4      17.8170      0.00000
      5      20.6854      0.00000
      6      21.4340      0.00000
      7      21.9861      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3241      1.00000
      2      12.8701      0.00000
      3      12.8702      0.00000
      4      13.1785      0.00000
      5      14.7965      0.00000
      6      16.9038      0.00000
      7      27.1463      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.7898      1.00000
      2       8.9794      1.00000
      3      11.0704      1.00000
      4      12.2458      0.03316
      5      14.9624      0.00000
      6      18.0435      0.00000
      7      26.3290      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.5385      1.00000
      2       4.9729      1.00000
      3       9.2013      1.00000
      4      12.3553      0.00036
      5      15.1061      0.00000
      6      21.8015      0.00000
      7      24.7876      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.4456      1.00000
      2       3.8214      1.00000
      3       8.0512      1.00000
      4      13.1892      0.00000
      5      16.0292      0.00000
      6      23.7757      0.00000
      7      25.1335      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.1034      1.00000
      2       7.3717      1.00000
      3       7.9127      1.00000
      4      14.6918      0.00000
      5      17.7194      0.00000
      6      23.2163      0.00000
      7      23.9688      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.5408      1.00000
      2       8.0439      1.00000
      3      11.3794      1.00000
      4      11.3794      1.00000
      5      13.1423      0.00000
      6      14.8909      0.00000
      7      30.1409      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.5114      1.00000
      2       5.7919      1.00000
      3       8.1179      1.00000
      4      11.2514      1.00000
      5      13.7906      0.00000
      6      17.0231      0.00000
      7      29.1728      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.8734      1.00000
      2       4.1703      1.00000
      3       5.2144      1.00000
      4      11.8626      0.99983
      5      14.5431      0.00000
      6      21.4195      0.00000
      7      27.5204      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       3.0975      1.00000
      2       3.4887      1.00000
      3      10.8795      1.00000
      4      10.8795      1.00000
      5      12.5855      0.00000
      6      14.3162      0.00000
      7      31.6287      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7658      1.00000
      2       9.9989      1.00000
      3      10.3828      1.00000
      4      14.2317      0.00000
      5      18.6762      0.00000
      6      19.3810      0.00000
      7      23.0791      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.6907      1.00000
      2       5.9077      1.00000
      3      10.0238      1.00000
      4      12.2824      0.00930
      5      18.7700      0.00000
      6      20.8972      0.00000
      7      22.9737      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.7556      1.00000
      2       2.7134      1.00000
      3      10.2775      1.00000
      4      11.2832      1.00000
      5      18.9081      0.00000
      6      20.2238      0.00000
      7      25.6460      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.0054      1.00000
      2       8.1524      1.00000
      3       8.4209      1.00000
      4       9.5362      1.00000
      5      17.1346      0.00000
      6      17.9512      0.00000
      7      25.4729      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.5427      1.00000
      2       4.8167      1.00000
      3       6.9835      1.00000
      4       9.2643      1.00000
      5      17.8777      0.00000
      6      21.6257      0.00000
      7      24.2203      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.6161      1.00000
      2       5.7753      1.00000
      3       6.3265      1.00000
      4      10.3769      1.00000
      5      18.9443      0.00000
      6      22.8103      0.00000
      7      23.2102      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       3.6340      1.00000
      2       3.9706      1.00000
      3       7.8911      1.00000
      4       8.6197      1.00000
      5      16.6035      0.00000
      6      17.4761      0.00000
      7      28.6206      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       4.8431      1.00000
      2       5.2408      1.00000
      3       5.2408      1.00000
      4       6.7988      1.00000
      5      21.3291      0.00000
      6      22.3361      0.00000
      7      22.3361      0.00000
 Fermi energy:         4.9572998966

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3957      1.00000
      2      20.0833      0.00000
      3      20.0834      0.00000
      4      20.0834      0.00000
      5      21.9046      0.00000
      6      21.9047      0.00000
      7      21.9047      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.9717      1.00000
      2      16.2607      0.00000
      3      19.1490      0.00000
      4      19.1491      0.00000
      5      22.6166      0.00000
      6      23.2709      0.00000
      7      23.2711      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7066      1.00000
      2      11.3930      0.00000
      3      18.2471      0.00000
      4      18.2472      0.00000
      5      22.3782      0.00000
      6      23.1417      0.00000
      7      23.1423      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.3764      1.00000
      2       7.0475      0.00000
      3      17.8700      0.00000
      4      17.8701      0.00000
      5      21.5990      0.00000
      6      21.5995      0.00000
      7      22.3381      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.7932      1.00000
      2       3.8647      1.00000
      3      17.8138      0.00000
      4      17.8138      0.00000
      5      20.9488      0.00000
      6      20.9493      0.00000
      7      22.4113      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.8304      1.00000
      2      17.5115      0.00000
      3      17.5115      0.00000
      4      18.7670      0.00000
      5      19.6756      0.00000
      6      24.0483      0.00000
      7      25.2138      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8458      1.00000
      2      13.2855      0.00000
      3      16.4119      0.00000
      4      17.7074      0.00000
      5      20.0952      0.00000
      6      22.5063      0.00000
      7      25.9923      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.0333      1.00000
      2       8.7663      0.00000
      3      16.0113      0.00000
      4      16.3652      0.00000
      5      19.2593      0.00000
      6      24.3690      0.00000
      7      24.6038      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.5173      1.00000
      2       4.9515      0.53292
      3      15.1044      0.00000
      4      16.3085      0.00000
      5      19.3114      0.00000
      6      23.1807      0.00000
      7      24.6930      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.6062      1.00000
      2       6.1170      0.00000
      3      14.3422      0.00000
      4      17.2530      0.00000
      5      20.3639      0.00000
      6      22.4863      0.00000
      7      24.3825      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.7283      1.00000
      2      10.2119      0.00000
      3      14.2640      0.00000
      4      18.6585      0.00000
      5      22.1909      0.00000
      6      22.7331      0.00000
      7      24.0937      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.2674      1.00000
      2      14.7846      0.00000
      3      15.0258      0.00000
      4      19.9219      0.00000
      5      23.0255      0.00000
      6      23.5454      0.00000
      7      24.2247      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.1442      1.00000
      2      15.0760      0.00000
      3      15.0761      0.00000
      4      15.2797      0.00000
      5      17.0105      0.00000
      6      19.1493      0.00000
      7      29.3717      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.3880      1.00000
      2      11.1559      0.00000
      3      13.2375      0.00000
      4      14.4519      0.00000
      5      17.1755      0.00000
      6      20.2409      0.00000
      7      28.6384      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.7113      1.00000
      2       7.1568      0.00000
      3      11.3768      0.00000
      4      14.5598      0.00000
      5      17.3047      0.00000
      6      23.9932      0.00000
      7      27.0893      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.6109      1.00000
      2       6.0143      0.00000
      3      10.2299      0.00000
      4      15.3898      0.00000
      5      18.2236      0.00000
      6      26.0723      0.00000
      7      27.2703      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.0729      1.00000
      2       9.5692      0.00000
      3      10.0797      0.00000
      4      16.8805      0.00000
      5      19.9194      0.00000
      6      25.4962      0.00000
      7      26.3167      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.6358      1.00000
      2      10.1990      0.00000
      3      13.5868      0.00000
      4      13.5869      0.00000
      5      15.3453      0.00000
      6      17.0664      0.00000
      7      32.5594      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.6855      1.00000
      2       7.9490      0.00000
      3      10.3256      0.00000
      4      13.4583      0.00000
      5      15.9817      0.00000
      6      19.2074      0.00000
      7      31.5132      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       5.9993      0.00000
      2       6.3615      0.00000
      3       7.4350      0.00000
      4      14.0683      0.00000
      5      16.7303      0.00000
      6      23.6142      0.00000
      7      29.8190      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       5.2864      0.00000
      2       5.6405      0.00000
      3      13.0868      0.00000
      4      13.0869      0.00000
      5      14.7859      0.00000
      6      16.4791      0.00000
      7      34.0586      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.5868      1.00000
      2      12.2013      0.00000
      3      12.5437      0.00000
      4      16.4105      0.00000
      5      20.8991      0.00000
      6      21.5936      0.00000
      7      25.3420      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.4848      1.00000
      2       8.0928      0.00000
      3      12.1939      0.00000
      4      14.4856      0.00000
      5      20.9736      0.00000
      6      23.1140      0.00000
      7      25.2192      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.9030      1.00000
      2       4.9251      0.67583
      3      12.4258      0.00000
      4      13.5113      0.00000
      5      21.0926      0.00000
      6      22.4745      0.00000
      7      27.8256      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.1809      1.00000
      2      10.2790      0.00000
      3      10.6205      0.00000
      4      11.7724      0.00000
      5      19.3478      0.00000
      6      20.1292      0.00000
      7      27.7370      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.7076      0.99979
      2       6.9990      0.00000
      3       9.1614      0.00000
      4      11.4763      0.00000
      5      20.0719      0.00000
      6      23.8177      0.00000
      7      26.4777      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.7851      1.00000
      2       7.9697      0.00000
      3       8.4950      0.00000
      4      12.5822      0.00000
      5      21.1343      0.00000
      6      25.0387      0.00000
      7      25.4437      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.8239      0.00000
      2       6.1122      0.00000
      3      10.0898      0.00000
      4      10.8287      0.00000
      5      18.8130      0.00000
      6      19.6484      0.00000
      7      30.9294      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       6.9420      0.00000
      2       7.4342      0.00000
      3       7.4342      0.00000
      4       9.0500      0.00000
      5      23.4838      0.00000
      6      24.5620      0.00000
      7      24.5621      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
 18.188  25.373   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.373  35.401   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.153  -0.000  -0.000   7.738  -0.000  -0.000
 -0.000  -0.000  -0.000   4.153  -0.000  -0.000   7.738  -0.000
  0.000   0.000  -0.000  -0.000   4.153  -0.000  -0.000   7.738
  0.000   0.000   7.738  -0.000  -0.000  14.427  -0.000  -0.000
 -0.000  -0.000  -0.000   7.738  -0.000  -0.000  14.427  -0.000
  0.000   0.000  -0.000  -0.000   7.738  -0.000  -0.000  14.427
 pseudopotential strength for first ion, spin component:           2
 17.963  25.061   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 25.061  34.969   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   4.057  -0.000  -0.000   7.559  -0.000  -0.000
 -0.000  -0.000  -0.000   4.057  -0.000  -0.000   7.559  -0.000
 -0.000  -0.000  -0.000  -0.000   4.057  -0.000  -0.000   7.559
  0.000   0.000   7.559  -0.000  -0.000  14.095  -0.000  -0.000
 -0.000  -0.000  -0.000   7.559  -0.000  -0.000  14.095  -0.000
 -0.000  -0.000  -0.000  -0.000   7.559  -0.000  -0.000  14.095
 total augmentation occupancy for first ion, spin component:           1
  5.029  -2.101   0.000   0.000   0.000   0.000   0.000   0.000
 -2.101   1.287  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   2.229   0.000   0.000  -0.512   0.000  -0.000
  0.000   0.000  -0.000   2.229   0.000  -0.000  -0.512  -0.000
  0.000  -0.000   0.000  -0.000   2.229  -0.000   0.000  -0.512
  0.000   0.000  -0.512   0.000   0.000   0.146   0.000   0.000
  0.000  -0.000   0.000  -0.512  -0.000   0.000   0.146   0.000
  0.000   0.000  -0.000   0.000  -0.512   0.000   0.000   0.146
 total augmentation occupancy for first ion, spin component:           2
  2.318  -1.321  -0.000   0.000  -0.000   0.000   0.000   0.000
 -1.321   0.941   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   1.294   0.000   0.000  -0.241   0.000   0.000
  0.000   0.000   0.000   1.294   0.000   0.000  -0.241   0.000
  0.000  -0.000   0.000   0.000   1.294   0.000   0.000  -0.241
  0.000  -0.000  -0.241   0.000   0.000   0.067  -0.000   0.000
 -0.000   0.000   0.000  -0.241   0.000   0.000   0.067  -0.000
  0.000   0.000   0.000   0.000  -0.241   0.000   0.000   0.067


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.809   0.742   0.000   1.552



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.222   0.547   0.000   0.769

    CHARGE:  cpu time    0.0012: real time    0.0012
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0040: real time    0.0040
    STRESS:  cpu time    0.0162: real time    0.0162
    FORCOR:  cpu time    0.0051: real time    0.0051
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0003: real time    0.0003
    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     2.10480     2.10480     2.10480
  Ewald     -44.02000   -44.02000   -44.02000     0.00000    -0.00000     0.00000
  Hartree     0.23630     0.23630     0.23630    -0.00000    -0.00000    -0.00000
  E(xc)     -12.94753   -12.94753   -12.94753     0.00003     0.00003     0.00003
  Local      -6.36516    -6.36517    -6.36516     0.00003     0.00003     0.00004
  n-local    39.33121    36.85593    38.50320    -0.75332     0.59869     0.93262
  augment    -6.09794    -6.09794    -6.09794    -0.00007    -0.00007    -0.00007
  Kinetic    24.07877    37.20583    31.27971     7.79171    -4.18440    -7.55843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.99535     1.99535     1.99535     0.00000     0.00000    -0.00000
  in kB     199.88842   199.88842   199.88842     0.00000     0.00000    -0.00000
  external pressure =      199.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       15.99
      direct lattice vectors                 reciprocal lattice vectors
     1.999728432  1.999728432  0.000000000     0.250033951  0.250033951 -0.250033951
     0.000000000  1.999728432  1.999728432    -0.250033951  0.250033951  0.250033951
     1.999728432  0.000000000  1.999728432     0.250033951 -0.250033951  0.250033951

  length of vectors
     2.828043070  2.828043070  2.828043070     0.433071506  0.433071506  0.433071506


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.606E-12 -.610E-12 0.230E-14   0.931E-16 0.160E-15 -.472E-16   0.337E-24 0.668E-24 -.101E-23   -.183E-15 -.709E-16 0.126E-16
 -----------------------------------------------------------------------------------------------
   -.606E-12 -.610E-12 0.230E-14   0.931E-16 0.160E-15 -.472E-16   0.337E-24 0.668E-24 -.101E-23   -.183E-15 -.709E-16 0.126E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19997      0.19997      0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.56202441 eV

  energy  without entropy=       -1.55689208  energy(sigma->0) =       -1.55945824

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1748951E+00-0.175E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3367763E+01 0.337E+01


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


    POTLOK:  cpu time    0.0080: real time    0.0080


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


 stress matrix after NEB project (eV)
      1.99535      0.00000     -0.00000
      0.00000      1.99535      0.00000
     -0.00000      0.00000      1.99535
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    3.456056    1.995355
 Steepest descent step on ions:
 trial-energy change:   -0.174895  1 .order   -0.177432   -0.202209   -0.152655
  (g-gl).g = 0.202E+00      g.g   = 0.202E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.523E-59   g(Stress)= 0.202E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.08060) maximal distance =0.00000000
 next E    =    -1.799696   (d E  =  -0.41257)


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


    WAVPRE:  cpu time    0.0008: real time    0.0008
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0009: real time    0.0009
     LOOP+:  cpu time    0.2801: real time    0.2801


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


    POTLOK:  cpu time    0.0050: real time    0.0050
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0250: real time    0.0250
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0344: real time    0.0344

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.3979931E+00  (-0.5411504E+00)
 number of electron       3.9999992 magnetization       1.9999996
 augmentation part       -0.2673166 magnetization      -0.0695274

 Broyden mixing:
  rms(total) = 0.19634E+00    rms(broyden)= 0.19616E+00
  rms(prec ) = 0.66740E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -0.65967687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.08148702
  PAW double counting   =       295.26669914     -277.67991213
  entropy T*S    EENTRO =        -0.00336205
  eigenvalues    EBANDS =         8.33271142
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96001639 eV

  energy without entropy =       -1.95665434  energy(sigma->0) =       -1.95833537


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




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


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0285: real time    0.0285
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0380

 eigenvalue-minimisations  :   917
 total energy-change (2. order) : 0.8943606E-01  (-0.6235005E-02)
 number of electron       3.9999992 magnetization       2.0000002
 augmentation part       -0.2609229 magnetization      -0.0741862

 Broyden mixing:
  rms(total) = 0.10882E+00    rms(broyden)= 0.10881E+00
  rms(prec ) = 0.38628E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0221
  1.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -0.93673102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.06258969
  PAW double counting   =       248.47878036     -230.90291220
  entropy T*S    EENTRO =        -0.00445638
  eigenvalues    EBANDS =         8.69231749
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87058033 eV

  energy without entropy =       -1.86612395  energy(sigma->0) =       -1.86835214


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0249: real time    0.0249
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0014: real time    0.0014
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0349: real time    0.0349

 eigenvalue-minimisations  :   854
 total energy-change (2. order) : 0.2582745E-01  (-0.1075038E-01)
 number of electron       3.9999992 magnetization       1.9999998
 augmentation part       -0.2547498 magnetization      -0.0673296

 Broyden mixing:
  rms(total) = 0.64696E-01    rms(broyden)= 0.64694E-01
  rms(prec ) = 0.70013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2358
  0.7013  1.7703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -1.40979398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.09096618
  PAW double counting   =       197.92014164     -180.33382799
  entropy T*S    EENTRO =        -0.00409240
  eigenvalues    EBANDS =         9.20877493
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84475288 eV

  energy without entropy =       -1.84066048  energy(sigma->0) =       -1.84270668


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0290: real time    0.0290
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0390

 eigenvalue-minimisations  :   903
 total energy-change (2. order) :-0.1606707E-03  (-0.3986701E-03)
 number of electron       3.9999992 magnetization       1.9999998
 augmentation part       -0.2538549 magnetization      -0.0683441

 Broyden mixing:
  rms(total) = 0.28824E-01    rms(broyden)= 0.28824E-01
  rms(prec ) = 0.29599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  1.9048  0.9075  0.6204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -1.44078287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.08887274
  PAW double counting   =       205.28000011     -187.69554664
  entropy T*S    EENTRO =        -0.00419906
  eigenvalues    EBANDS =         9.23947655
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84491355 eV

  energy without entropy =       -1.84071449  energy(sigma->0) =       -1.84281402


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0350: real time    0.0350
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0451: real time    0.0451

 eigenvalue-minimisations  :  1085
 total energy-change (2. order) : 0.1645246E-03  (-0.7089496E-05)
 number of electron       3.9999992 magnetization       1.9999998
 augmentation part       -0.2538885 magnetization      -0.0683805

 Broyden mixing:
  rms(total) = 0.18586E-01    rms(broyden)= 0.18586E-01
  rms(prec ) = 0.19219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5179
  2.3068  2.3068  0.8380  0.6201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -1.44450910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.08869084
  PAW double counting   =       214.32000777     -196.72934908
  entropy T*S    EENTRO =        -0.00419713
  eigenvalues    EBANDS =         9.23697824
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84474903 eV

  energy without entropy =       -1.84055190  energy(sigma->0) =       -1.84265046


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0313: real time    0.0313
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0414: real time    0.0414

 eigenvalue-minimisations  :   903
 total energy-change (2. order) : 0.7642871E-04  (-0.2775196E-05)
 number of electron       3.9999992 magnetization       1.9999998
 augmentation part       -0.2538640 magnetization      -0.0682363

 Broyden mixing:
  rms(total) = 0.33861E-02    rms(broyden)= 0.33861E-02
  rms(prec ) = 0.34391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4537
  2.7020  2.3068  0.9431  0.6933  0.6231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -1.45365427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.09014184
  PAW double counting   =       235.89213326     -218.29049476
  entropy T*S    EENTRO =        -0.00418507
  eigenvalues    EBANDS =         9.23665896
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84467260 eV

  energy without entropy =       -1.84048753  energy(sigma->0) =       -1.84258007


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




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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0288: real time    0.0288
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0388: real time    0.0388

 eigenvalue-minimisations  :   686
 total energy-change (2. order) :-0.1221290E-04  (-0.1701250E-05)
 number of electron       3.9999992 magnetization       1.9999998
 augmentation part       -0.2538970 magnetization      -0.0682528

 Broyden mixing:
  rms(total) = 0.42026E-03    rms(broyden)= 0.42023E-03
  rms(prec ) = 0.44394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3399
  2.6687  2.2771  0.9731  0.8271  0.6241  0.6695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -1.45290547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.08975473
  PAW double counting   =       234.23873665     -216.63802166
  entropy T*S    EENTRO =        -0.00417544
  eigenvalues    EBANDS =         9.23642473
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84468481 eV

  energy without entropy =       -1.84050937  energy(sigma->0) =       -1.84259709


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




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


    POTLOK:  cpu time    0.0065: real time    0.0065
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0292: real time    0.0292

 eigenvalue-minimisations  :   469
 total energy-change (2. order) :-0.1129349E-05  (-0.7560680E-07)
 number of electron       3.9999992 magnetization       1.9999998
 augmentation part       -0.2538970 magnetization      -0.0682528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.69616293
  Ewald energy   TEWEN  =      -122.89192840
  -Hartree energ DENC   =        -1.45291418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.08974811
  PAW double counting   =       233.86857071     -216.26810670
  entropy T*S    EENTRO =        -0.00417566
  eigenvalues    EBANDS =         9.23667689
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84468594 eV

  energy without entropy =       -1.84051028  energy(sigma->0) =       -1.84259811


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4363



 E-fermi :   3.3242     XC(G=0):  -9.7305     alpha+bet :-12.0849

 Fermi energy:         9.0299458226

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2031      1.00000
      2      13.4831      0.00000
      3      13.4831      0.00000
      4      13.4834      0.00000
      5      16.5101      0.00000
      6      16.5101      0.00000
      7      16.5108      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8403      1.00000
      2      10.7211      0.00000
      3      12.9322      0.00000
      4      12.9324      0.00000
      5      16.6897      0.00000
      6      17.4060      0.00000
      7      17.4070      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7607      1.00000
      2       6.6441      1.00000
      3      12.2110      0.00000
      4      12.2112      0.00000
      5      16.3261      0.00000
      6      17.3687      0.00000
      7      17.3703      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.0053      1.00000
      2       2.9523      1.00000
      3      11.8199      0.00000
      4      11.8200      0.00000
      5      16.1489      0.00000
      6      16.1883      0.00000
      7      16.1895      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.2347      1.00000
      2       0.5220      1.00000
      3      11.7146      0.00000
      4      11.7147      0.00000
      5      15.6972      0.00000
      6      15.6984      0.00000
      7      16.1149      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7193      1.00000
      2      11.7323      0.00000
      3      11.7325      0.00000
      4      12.2412      0.00000
      5      14.6993      0.00000
      6      18.3358      0.00000
      7      18.8883      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8781      1.00000
      2       8.2244      1.00000
      3      10.8264      0.00000
      4      11.6275      0.00000
      5      14.8239      0.00000
      6      16.8123      0.00000
      7      19.5469      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3408      1.00000
      2       4.4002      1.00000
      3      10.4668      0.00000
      4      10.5570      0.00000
      5      14.2275      0.00000
      6      17.9211      0.00000
      7      18.5329      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3012      1.00000
      2       1.2778      1.00000
      3       9.6050      0.00000
      4      10.6751      0.00000
      5      14.1615      0.00000
      6      17.3696      0.00000
      7      18.0984      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.9901      1.00000
      2       2.1871      1.00000
      3       9.0425      0.42933
      4      11.3947      0.00000
      5      14.9774      0.00000
      6      16.8509      0.00000
      7      17.9169      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9284      1.00000
      2       5.6351      1.00000
      3       9.0269      0.51741
      4      12.4415      0.00000
      5      16.4826      0.00000
      6      17.1746      0.00000
      7      17.7661      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2383      1.00000
      2       9.4525      0.00000
      3       9.7505      0.00000
      4      13.3232      0.00000
      5      17.3349      0.00000
      6      17.4775      0.00000
      7      18.0962      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2776      1.00000
      2       9.3087      0.00004
      3       9.7203      0.00000
      4       9.7205      0.00000
      5      12.4358      0.00000
      6      13.9808      0.00000
      7      22.3990      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9738      1.00000
      2       6.2783      1.00000
      3       8.1439      1.00000
      4       9.1853      0.01400
      5      12.3637      0.00000
      6      14.6055      0.00000
      7      21.9740      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.0490      1.00000
      2       3.0253      1.00000
      3       6.5738      1.00000
      4       9.2651      0.00044
      5      12.3563      0.00000
      6      17.7794      0.00000
      7      20.6629      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3928      1.00000
      2       2.1935      1.00000
      3       5.6047      1.00000
      4       9.9479      0.00000
      5      13.0960      0.00000
      6      19.7799      0.00000
      7      20.5019      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4076      1.00000
      2       5.2023      1.00000
      3       5.3723      1.00000
      4      11.1474      0.00000
      5      14.5397      0.00000
      6      19.1902      0.00000
      7      19.9053      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9088      1.00000
      2       5.3009      1.00000
      3       8.4508      1.00000
      4       8.4510      1.00000
      5      11.0093      0.00000
      6      11.7915      0.00000
      7      25.5351      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.1952      1.00000
      2       3.4120      1.00000
      3       5.9673      1.00000
      4       8.3378      1.00000
      5      11.2195      0.00000
      6      13.6479      0.00000
      7      24.5038      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.1932      1.00000
      2       2.6140      1.00000
      3       3.5574      1.00000
      4       8.8511      0.99428
      5      11.8054      0.00000
      6      17.4714      0.00000
      7      22.9107      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.0180      1.00000
      2       1.6840      1.00000
      3       8.0212      1.00000
      4       8.0214      1.00000
      5      10.5292      0.00000
      6      11.1771      0.00000
      7      26.7948      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.8052      1.00000
      2       7.2642      1.00000
      3       7.5936      1.00000
      4      10.8188      0.00000
      5      15.4272      0.00000
      6      15.7753      0.00000
      7      19.1065      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.0631      1.00000
      2       3.8265      1.00000
      3       7.2037      1.00000
      4       9.3832      0.00000
      5      15.2590      0.00000
      6      17.1516      0.00000
      7      19.0008      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.3088      1.00000
      2       1.4335      1.00000
      3       7.2830      1.00000
      4       8.6941      1.00000
      5      15.2676      0.00000
      6      16.7315      0.00000
      7      21.0081      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4605      1.00000
      2       5.1561      1.00000
      3       6.2466      1.00000
      4       7.2644      1.00000
      5      14.1041      0.00000
      6      14.2849      0.00000
      7      21.1852      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.5205      1.00000
      2       2.9196      1.00000
      3       4.7451      1.00000
      4       6.9197      1.00000
      5      14.4642      0.00000
      6      17.6354      0.00000
      7      20.1446      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.1895      1.00000
      2       3.8911      1.00000
      3       3.9991      1.00000
      4       7.8115      1.00000
      5      15.3158      0.00000
      6      18.9625      0.00000
      7      19.0604      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       1.3238      1.00000
      2       2.1492      1.00000
      3       5.7920      1.00000
      4       6.2663      1.00000
      5      13.6449      0.00000
      6      13.8234      0.00000
      7      23.8916      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.7465      1.00000
      2       3.5373      1.00000
      3       3.5373      1.00000
      4       5.0458      1.00000
      5      17.0207      0.00000
      6      18.5646      0.00000
      7      18.5648      0.00000
 Fermi energy:         3.3242238243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1356      1.00000
      2      15.4075      0.00000
      3      15.4075      0.00000
      4      15.4080      0.00000
      5      18.7085      0.00000
      6      18.7085      0.00000
      7      18.7092      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7744      1.00000
      2      12.7366      0.00000
      3      14.8928      0.00000
      4      14.8933      0.00000
      5      18.7688      0.00000
      6      19.5665      0.00000
      7      19.5674      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7001      1.00000
      2       8.6962      0.00000
      3      14.1888      0.00000
      4      14.1892      0.00000
      5      18.3472      0.00000
      6      19.5480      0.00000
      7      19.5494      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.9581      1.00000
      2       5.0289      0.00000
      3      13.7924      0.00000
      4      13.7928      0.00000
      5      18.1408      0.00000
      6      18.3987      0.00000
      7      18.3998      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.7589      1.00000
      2       2.6552      1.00000
      3      13.6810      0.00000
      4      13.6813      0.00000
      5      17.9193      0.00000
      6      17.9203      0.00000
      7      18.0901      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6539      1.00000
      2      13.7413      0.00000
      3      13.7416      0.00000
      4      14.1540      0.00000
      5      16.8738      0.00000
      6      20.5521      0.00000
      7      21.0020      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.8166      1.00000
      2      10.2597      0.00000
      3      12.8508      0.00000
      4      13.5825      0.00000
      5      16.9691      0.00000
      6      18.9840      0.00000
      7      21.6315      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.2891      1.00000
      2       6.4642      0.00000
      3      12.4910      0.00000
      4      12.5338      0.00000
      5      16.4183      0.00000
      6      19.9424      0.00000
      7      20.6900      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.7129      1.00000
      2       3.3861      0.19079
      3      11.6078      0.00000
      4      12.6878      0.00000
      5      16.3376      0.00000
      6      19.5445      0.00000
      7      20.0852      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.0442      1.00000
      2       4.2742      0.00000
      3      11.0654      0.00000
      4      13.3854      0.00000
      5      17.1363      0.00000
      6      19.0418      0.00000
      7      19.9144      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8725      1.00000
      2       7.6916      0.00000
      3      11.0612      0.00000
      4      14.3984      0.00000
      5      18.6245      0.00000
      6      19.3839      0.00000
      7      19.7810      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.1751      1.00000
      2      11.4501      0.00000
      3      11.8149      0.00000
      4      15.2439      0.00000
      5      19.3656      0.00000
      6      19.6765      0.00000
      7      20.2138      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.2188      1.00000
      2      11.2347      0.00000
      3      11.7602      0.00000
      4      11.7605      0.00000
      5      14.5979      0.00000
      6      16.1860      0.00000
      7      24.4696      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9228      1.00000
      2       8.2949      0.00000
      3      10.1849      0.00000
      4      11.2292      0.00000
      5      14.5331      0.00000
      6      16.7230      0.00000
      7      24.1106      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.9784      1.00000
      2       5.0976      0.00000
      3       8.6227      0.00000
      4      11.3059      0.00000
      5      14.5135      0.00000
      6      19.8570      0.00000
      7      22.8100      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.6099      1.00000
      2       4.2975      0.00000
      3       7.6618      0.00000
      4      11.9781      0.00000
      5      15.2433      0.00000
      6      21.9309      0.00000
      7      22.5209      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3634      1.00000
      2       7.2283      0.00000
      3       7.4663      0.00000
      4      13.1527      0.00000
      5      16.6828      0.00000
      6      21.3416      0.00000
      7      21.9139      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       0.1358      1.00000
      2       7.2988      0.00000
      3      10.5015      0.00000
      4      10.5017      0.00000
      5      13.1681      0.00000
      6      13.9424      0.00000
      7      27.7329      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.8286      1.00000
      2       5.4345      0.00000
      3       8.0718      0.00000
      4      10.3885      0.00000
      5      13.3684      0.00000
      6      15.7515      0.00000
      7      26.6554      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.1294      0.99706
      2       4.7143      0.00000
      3       5.6874      0.00000
      4      10.8964      0.00000
      5      13.9504      0.00000
      6      19.5558      0.00000
      7      25.0390      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.9808      1.00000
      2       3.7856      0.00000
      3      10.0745      0.00000
      4      10.0748      0.00000
      5      12.6874      0.00000
      6      13.3091      0.00000
      7      28.9895      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.7495      1.00000
      2       9.2639      0.00000
      3       9.6762      0.00000
      4      12.8337      0.00000
      5      17.5424      0.00000
      6      17.9192      0.00000
      7      21.2309      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.0224      1.00000
      2       5.8931      0.00000
      3       9.2379      0.00000
      4      11.4483      0.00000
      5      17.3726      0.00000
      6      19.2503      0.00000
      7      21.1254      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.6747      1.00000
      2       3.5627      0.00037
      3       9.2976      0.00000
      4      10.7863      0.00000
      5      17.3669      0.00000
      6      18.8612      0.00000
      7      23.0577      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.5780      1.00000
      2       7.1373      0.00000
      3       8.3352      0.00000
      4       9.3819      0.00000
      5      16.2228      0.00000
      6      16.3838      0.00000
      7      23.3032      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.5087      1.00000
      2       4.9998      0.00000
      3       6.8187      0.00000
      4       9.0241      0.00000
      5      16.5647      0.00000
      6      19.7178      0.00000
      7      22.2706      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.8204      1.00000
      2       5.9378      0.00000
      3       6.0966      0.00000
      4       9.8994      0.00000
      5      17.4082      0.00000
      6      21.0649      0.00000
      7      21.1729      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       3.2679      0.78728
      2       4.2501      0.00000
      3       7.8825      0.00000
      4       8.3744      0.00000
      5      15.7630      0.00000
      6      15.9133      0.00000
      7      26.0256      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       3.6526      0.00000
      2       5.6359      0.00000
      3       5.6359      0.00000
      4       7.2024      0.00000
      5      19.0685      0.00000
      6      20.6715      0.00000
      7      20.6717      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
 18.457  25.751   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.751  35.932   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.190  -0.000  -0.000   7.808  -0.000  -0.000
 -0.000  -0.000  -0.000   4.190  -0.000  -0.000   7.808  -0.000
  0.000   0.000  -0.000  -0.000   4.190  -0.000  -0.000   7.808
  0.000   0.000   7.808  -0.000  -0.000  14.562  -0.000  -0.000
 -0.000  -0.000  -0.000   7.808  -0.000  -0.000  14.562  -0.000
  0.000   0.000  -0.000  -0.000   7.808  -0.000  -0.000  14.562
 pseudopotential strength for first ion, spin component:           2
 18.261  25.478   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.478  35.553   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.106  -0.000  -0.000   7.652  -0.000  -0.000
 -0.000  -0.000  -0.000   4.106  -0.000  -0.000   7.652  -0.000
  0.000   0.000  -0.000  -0.000   4.106  -0.000  -0.000   7.652
  0.000   0.000   7.652  -0.000  -0.000  14.271  -0.000  -0.000
 -0.000  -0.000  -0.000   7.652  -0.000  -0.000  14.271  -0.000
  0.000   0.000  -0.000  -0.000   7.652  -0.000  -0.000  14.271
 total augmentation occupancy for first ion, spin component:           1
  4.250  -1.519   0.000   0.000   0.000   0.000   0.000   0.000
 -1.519   0.928  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   1.892   0.000  -0.000  -0.410  -0.000   0.000
  0.000   0.000   0.000   1.892   0.000  -0.000  -0.410  -0.000
  0.000  -0.000  -0.000   0.000   1.892   0.000   0.000  -0.410
  0.000  -0.000  -0.410  -0.000  -0.000   0.107   0.000  -0.000
  0.000   0.000  -0.000  -0.410   0.000   0.000   0.107  -0.000
  0.000   0.000   0.000  -0.000  -0.410   0.000   0.000   0.107
 total augmentation occupancy for first ion, spin component:           2
  2.111  -1.120  -0.000  -0.000   0.000   0.000   0.000   0.000
 -1.120   0.674   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.380   0.000  -0.000  -0.258  -0.000   0.000
  0.000   0.000   0.000   1.380   0.000  -0.000  -0.258  -0.000
  0.000   0.000  -0.000   0.000   1.380   0.000  -0.000  -0.258
  0.000   0.000  -0.258  -0.000   0.000   0.062   0.000   0.000
  0.000   0.000  -0.000  -0.258  -0.000   0.000   0.062   0.000
 -0.000   0.000   0.000  -0.000  -0.258   0.000   0.000   0.062


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.874   0.659   0.000   1.533



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.151   0.557   0.000   0.708

    CHARGE:  cpu time    0.0013: real time    0.0013
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0038: real time    0.0038
    STRESS:  cpu time    0.0177: real time    0.0177
    FORCOR:  cpu time    0.0058: real time    0.0058
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0003: real time    0.0003
    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     1.69616     1.69616     1.69616
  Ewald     -40.96398   -40.96398   -40.96398     0.00000    -0.00000     0.00000
  Hartree     0.48434     0.48434     0.48434     0.00000     0.00000     0.00000
  E(xc)     -12.41954   -12.41954   -12.41954     0.00003     0.00003     0.00003
  Local      -8.67696    -8.67696    -8.67696     0.00010     0.00010     0.00010
  n-local    39.73260    37.93722    39.42412    -0.50923     0.52749     0.59642
  augment    -6.44174    -6.44174    -6.44174    -0.00009    -0.00009    -0.00009
  Kinetic    22.64374    33.55826    28.42698     6.17682    -3.37168    -6.26172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91926     0.91926     0.91926     0.00000    -0.00000     0.00000
  in kB      74.21019    74.21019    74.21019     0.00000    -0.00000     0.00000
  external pressure =       74.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       19.85
      direct lattice vectors                 reciprocal lattice vectors
     2.148913730  2.148913730  0.000000000     0.232675697  0.232675697 -0.232675697
     0.000000000  2.148913730  2.148913730    -0.232675697  0.232675697  0.232675697
     2.148913730  0.000000000  2.148913730     0.232675697 -0.232675697  0.232675697

  length of vectors
     3.039022941  3.039022941  3.039022941     0.403006129  0.403006129  0.403006129


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.917E-12 -.918E-12 0.806E-15   -.558E-16 0.954E-17 0.381E-16   -.672E-24 -.926E-25 0.222E-23   0.144E-15 0.164E-15 -.170E-16
 -----------------------------------------------------------------------------------------------
   -.917E-12 -.918E-12 0.806E-15   -.558E-16 0.954E-17 0.381E-16   -.672E-24 -.926E-25 0.222E-23   0.144E-15 0.164E-15 -.170E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.21489      0.21489      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.84468594 eV

  energy  without entropy=       -1.84051028  energy(sigma->0) =       -1.84259811

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2826615E+00-0.283E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.9168079E+01 0.917E+01


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


    POTLOK:  cpu time    0.0082: real time    0.0082


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


 stress matrix after NEB project (eV)
      0.91926     -0.00000      0.00000
      0.00000      0.91926     -0.00000
     -0.00000     -0.00000      0.91926
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    1.592211    0.919263


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


    WAVPRE:  cpu time    0.0013: real time    0.0012
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0009: real time    0.0009
     LOOP+:  cpu time    0.3456: real time    0.3457


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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0275: real time    0.0275
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0372: real time    0.0372

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.6115180E+00  (-0.1933615E+01)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2979634 magnetization      -0.0467849

 Broyden mixing:
  rms(total) = 0.32657E+00    rms(broyden)= 0.32537E+00
  rms(prec ) = 0.11750E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -1.27587486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.02641587
  PAW double counting   =       233.72710154     -216.12678648
  entropy T*S    EENTRO =        -0.00295455
  eigenvalues    EBANDS =        -5.05133063
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.45620283 eV

  energy without entropy =       -2.45324828  energy(sigma->0) =       -2.45472556


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




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


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0299: real time    0.0299
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0014: real time    0.0014
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0397: real time    0.0397

 eigenvalue-minimisations  :   910
 total energy-change (2. order) : 0.3718512E+00  (-0.2944113E-01)
 number of electron       3.9999984 magnetization       1.9999996
 augmentation part       -0.2857889 magnetization      -0.0541634

 Broyden mixing:
  rms(total) = 0.18446E+00    rms(broyden)= 0.18440E+00
  rms(prec ) = 0.68836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9678
  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -2.12340852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.91981790
  PAW double counting   =       189.79128360     -172.22102955
  entropy T*S    EENTRO =        -0.00297900
  eigenvalues    EBANDS =        -3.90845825
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.08435161 eV

  energy without entropy =       -2.08137262  energy(sigma->0) =       -2.08286211


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




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


    POTLOK:  cpu time    0.0061: real time    0.0061
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0263: real time    0.0263
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0015: real time    0.0015
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0376: real time    0.0376

 eigenvalue-minimisations  :   826
 total energy-change (2. order) : 0.1235005E+00  (-0.5184773E-01)
 number of electron       3.9999985 magnetization       1.9999997
 augmentation part       -0.2683616 magnetization      -0.0445214

 Broyden mixing:
  rms(total) = 0.98856E-01    rms(broyden)= 0.98819E-01
  rms(prec ) = 0.10074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2722
  0.7510  1.7935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -3.69933761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.85847328
  PAW double counting   =       131.48565639     -113.91589366
  entropy T*S    EENTRO =        -0.00347547
  eigenvalues    EBANDS =        -2.26938544
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96085107 eV

  energy without entropy =       -1.95737560  energy(sigma->0) =       -1.95911333


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0025: real time    0.0024
     EDDAV:  cpu time    0.0288: real time    0.0288
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0387: real time    0.0387

 eigenvalue-minimisations  :   889
 total energy-change (2. order) :-0.4404120E-02  (-0.1203307E-02)
 number of electron       3.9999985 magnetization       1.9999997
 augmentation part       -0.2674491 magnetization      -0.0463612

 Broyden mixing:
  rms(total) = 0.42219E-01    rms(broyden)= 0.42217E-01
  rms(prec ) = 0.43350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1790
  1.9798  0.9431  0.6141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -3.74152350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.85177465
  PAW double counting   =       151.73858158     -134.16486960
  entropy T*S    EENTRO =        -0.00342639
  eigenvalues    EBANDS =        -2.24230063
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96525519 eV

  energy without entropy =       -1.96182879  energy(sigma->0) =       -1.96354199


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0348: real time    0.0348
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0448: real time    0.0449

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) : 0.8370368E-03  (-0.2326927E-04)
 number of electron       3.9999985 magnetization       1.9999997
 augmentation part       -0.2676992 magnetization      -0.0463314

 Broyden mixing:
  rms(total) = 0.24871E-01    rms(broyden)= 0.24871E-01
  rms(prec ) = 0.26218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5800
  2.4042  2.4042  0.8948  0.6169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -3.73617867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.85382560
  PAW double counting   =       163.28342102     -145.69525737
  entropy T*S    EENTRO =        -0.00341757
  eigenvalues    EBANDS =        -2.25921797
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96441815 eV

  energy without entropy =       -1.96100058  energy(sigma->0) =       -1.96270937


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




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


    POTLOK:  cpu time    0.0057: real time    0.0057
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0271: real time    0.0271
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0377: real time    0.0377

 eigenvalue-minimisations  :   847
 total energy-change (2. order) : 0.2722003E-03  (-0.2060404E-04)
 number of electron       3.9999985 magnetization       1.9999997
 augmentation part       -0.2677490 magnetization      -0.0460621

 Broyden mixing:
  rms(total) = 0.40218E-02    rms(broyden)= 0.40216E-02
  rms(prec ) = 0.41508E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4381
  2.6360  2.2542  0.9591  0.7060  0.6351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -3.75957592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.85364218
  PAW double counting   =       189.32382065     -171.71045900
  entropy T*S    EENTRO =        -0.00342647
  eigenvalues    EBANDS =        -2.26092103
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96414595 eV

  energy without entropy =       -1.96071948  energy(sigma->0) =       -1.96243272


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0278: real time    0.0278
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0378: real time    0.0378

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3248312E-04  (-0.5686441E-05)
 number of electron       3.9999985 magnetization       1.9999997
 augmentation part       -0.2677517 magnetization      -0.0461343

 Broyden mixing:
  rms(total) = 0.86591E-03    rms(broyden)= 0.86582E-03
  rms(prec ) = 0.10781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3274
  2.6272  2.2099  0.9893  0.8327  0.6320  0.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -3.76100065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.85253447
  PAW double counting   =       187.79342677     -170.18157513
  entropy T*S    EENTRO =        -0.00342304
  eigenvalues    EBANDS =        -2.25912992
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96417843 eV

  energy without entropy =       -1.96075539  energy(sigma->0) =       -1.96246691


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.0345: real time    0.0345
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.0447: real time    0.0447

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.4194555E-05  (-0.1125780E-06)
 number of electron       3.9999985 magnetization       1.9999997
 augmentation part       -0.2677517 magnetization      -0.0461343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.14834193
  Ewald energy   TEWEN  =      -107.90906050
  -Hartree energ DENC   =        -3.76086378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.85256448
  PAW double counting   =       187.28598647     -169.67475066
  entropy T*S    EENTRO =        -0.00342261
  eigenvalues    EBANDS =        -2.25862558
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96418263 eV

  energy without entropy =       -1.96076002  energy(sigma->0) =       -1.96247132


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.9057



 E-fermi :  -0.3738     XC(G=0):  -8.2477     alpha+bet : -8.1818

 Fermi energy:         4.6909748472

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0793      1.00000
      2       7.2790      0.00000
      3       7.2790      0.00000
      4       7.2814      0.00000
      5      12.1094      0.00000
      6      12.1094      0.00000
      7      12.1112      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8192      1.00000
      2       5.6921      0.00000
      3       7.0503      0.00000
      4       7.0523      0.00000
      5      11.6473      0.00000
      6      12.5845      0.00000
      7      12.5872      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0578      1.00000
      2       2.9154      1.00000
      3       6.6347      0.00000
      4       6.6364      0.00000
      5      10.8915      0.00000
      6      12.5898      0.00000
      7      12.5946      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2       0.3714      1.00000
      3       6.3337      0.00000
      4       6.3352      0.00000
      5      10.4966      0.00000
      6      11.8419      0.00000
      7      11.8455      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0410      1.00000
      2      -0.9679      1.00000
      3       6.2309      0.00000
      4       6.2324      0.00000
      5      10.3629      0.00000
      6      11.5227      0.00000
      7      11.5261      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.7322      1.00000
      2       6.2003      0.00000
      3       6.4680      0.00000
      4       6.4693      0.00000
      5      10.7760      0.00000
      6      13.2644      0.00000
      7      13.3936      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2       3.9223      1.00000
      3       5.9105      0.00000
      4       6.1579      0.00000
      5      10.5375      0.00000
      6      12.0524      0.00000
      7      13.6036      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0935      1.00000
      2       1.3261      1.00000
      3       5.5023      0.00000
      4       5.6431      0.00000
      5      10.2178      0.00000
      6      12.0451      0.00000
      7      13.2926      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9712      1.00000
      2      -0.5623      1.00000
      3       4.9288      0.00038
      4       5.7271      0.00000
      5      10.1046      0.00000
      6      11.9296      0.00000
      7      12.5182      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2915      1.00000
      2      -0.0823      1.00000
      3       4.6317      0.79915
      4       6.1257      0.00000
      5      10.6161      0.00000
      6      11.8691      0.00000
      7      12.2346      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4843      1.00000
      2       2.1661      1.00000
      3       4.7218      0.33127
      4       6.7001      0.00000
      5      11.5732      0.00000
      6      12.0392      0.00000
      7      12.5977      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.3911      1.00000
      2       4.5774      0.94591
      3       5.4699      0.00000
      4       7.1520      0.00000
      5      11.8479      0.00000
      6      12.7253      0.00000
      7      12.8530      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7118      1.00000
      2       4.0180      1.00000
      3       5.2034      0.00000
      4       5.2047      0.00000
      5       9.0522      0.00000
      6       9.9753      0.00000
      7      15.8081      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8249      1.00000
      2       2.2746      1.00000
      3       4.1831      1.00000
      4       4.8307      0.02405
      5       8.7914      0.00000
      6      10.0257      0.00000
      7      15.7753      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6905      1.00000
      2       0.4325      1.00000
      3       3.0172      1.00000
      4       4.8672      0.00634
      5       8.6541      0.00000
      6      12.1614      0.00000
      7      14.8422      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4311      1.00000
      2       0.1117      1.00000
      3       2.3300      1.00000
      4       5.3035      0.00000
      5       9.1483      0.00000
      6      13.9045      0.00000
      7      14.1776      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2       1.5714      1.00000
      3       2.5123      1.00000
      4       6.0308      0.00000
      5      10.2264      0.00000
      6      13.5818      0.00000
      7      13.7116      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.1194      1.00000
      2       1.4999      1.00000
      3       4.3242      1.00000
      4       4.3254      1.00000
      5       7.9306      0.00000
      6       7.9617      0.00000
      7      18.5177      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2       0.4456      1.00000
      3       2.9246      1.00000
      4       4.2404      1.00000
      5       7.7239      0.00000
      6       9.2205      0.00000
      7      17.7861      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.7771      1.00000
      2       0.4872      1.00000
      3       1.2735      1.00000
      4       4.5883      0.92678
      5       8.1399      0.00000
      6      11.9738      0.00000
      7      16.4043      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.7824      1.00000
      2      -0.2089      1.00000
      3       4.0184      1.00000
      4       4.0196      1.00000
      5       7.2941      0.00000
      6       7.5944      0.00000
      7      19.8031      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.3925      1.00000
      2       2.9073      1.00000
      3       4.0467      1.00000
      4       5.8659      0.00000
      5      10.8231      0.00000
      6      11.0242      0.00000
      7      13.4424      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.2743      1.00000
      2       0.9214      1.00000
      3       3.3900      1.00000
      4       5.1338      0.00000
      5      10.5012      0.00000
      6      11.8531      0.00000
      7      13.4418      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.4705      1.00000
      2      -0.2943      1.00000
      3       3.3170      1.00000
      4       4.7774      0.11080
      5      10.4103      0.00000
      6      11.6852      0.00000
      7      14.5827      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.8673      1.00000
      2       1.3419      1.00000
      3       3.0901      1.00000
      4       3.8846      1.00000
      5       9.4635      0.00000
      6       9.8626      0.00000
      7      15.0426      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.9518      1.00000
      2       0.5262      1.00000
      3       1.8755      1.00000
      4       3.6032      1.00000
      5       9.7443      0.00000
      6      12.1141      0.00000
      7      14.3214      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2544      1.00000
      2       0.9075      1.00000
      3       1.5096      1.00000
      4       4.1627      1.00000
      5      10.3306      0.00000
      6      13.2805      0.00000
      7      13.3814      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -2.6836      1.00000
      2       0.1397      1.00000
      3       2.7612      1.00000
      4       3.1086      1.00000
      5       8.9963      0.00000
      6       9.5190      0.00000
      7      17.1451      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -2.5736      1.00000
      2       1.1675      1.00000
      3       1.1678      1.00000
      4       2.4812      1.00000
      5      11.1523      0.00000
      6      13.1277      0.00000
      7      13.1279      0.00000
 Fermi energy:        -0.3738199350

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2259      1.00000
      2       9.0445      0.00000
      3       9.0445      0.00000
      4       9.0471      0.00000
      5      14.1094      0.00000
      6      14.1094      0.00000
      7      14.1107      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9687      1.00000
      2       7.4995      0.00000
      3       8.8281      0.00000
      4       8.8301      0.00000
      5      13.6161      0.00000
      6      14.5748      0.00000
      7      14.5768      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2172      1.00000
      2       4.7678      0.00000
      3       8.4259      0.00000
      4       8.4278      0.00000
      5      12.8243      0.00000
      6      14.5776      0.00000
      7      14.5813      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.0838      1.00000
      2       2.2669      0.00000
      3       8.1306      0.00000
      4       8.1322      0.00000
      5      12.4132      0.00000
      6      13.8387      0.00000
      7      13.8414      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.2636      1.00000
      2       0.9718      0.00000
      3       8.0287      0.00000
      4       8.0304      0.00000
      5      12.2717      0.00000
      6      13.5228      0.00000
      7      13.5253      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8826      1.00000
      2       7.9688      0.00000
      3       8.2720      0.00000
      4       8.2734      0.00000
      5      12.7997      0.00000
      6      15.1993      0.00000
      7      15.3583      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2942      1.00000
      2       5.7490      0.00000
      3       7.7301      0.00000
      4       7.9603      0.00000
      5      12.5310      0.00000
      6      14.0270      0.00000
      7      15.5238      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2705      1.00000
      2       3.2013      0.00000
      3       7.3227      0.00000
      4       7.4665      0.00000
      5      12.2088      0.00000
      6      13.9665      0.00000
      7      15.2612      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.1905      1.00000
      2       1.3670      0.00000
      3       6.7621      0.00000
      4       7.5438      0.00000
      5      12.0936      0.00000
      6      13.8309      0.00000
      7      14.4972      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.4944      1.00000
      2       1.8286      0.00000
      3       6.4752      0.00000
      4       7.9291      0.00000
      5      12.5960      0.00000
      6      13.7788      0.00000
      7      14.2211      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6532      1.00000
      2       4.0248      0.00000
      3       6.5726      0.00000
      4       8.4854      0.00000
      5      13.5179      0.00000
      6      13.9905      0.00000
      7      14.5918      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5457      1.00000
      2       6.3846      0.00000
      3       7.3186      0.00000
      4       8.9208      0.00000
      5      13.8017      0.00000
      6      14.6734      0.00000
      7      14.8527      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8755      1.00000
      2       5.8054      0.00000
      3       7.0387      0.00000
      4       7.0400      0.00000
      5      11.0840      0.00000
      6      11.9592      0.00000
      7      17.7351      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0052      1.00000
      2       4.1068      0.00000
      3       6.0500      0.00000
      4       6.6718      0.00000
      5      10.7974      0.00000
      6      11.9899      0.00000
      7      17.7222      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9102      1.00000
      2       2.3332      0.00000
      3       4.8972      0.00000
      4       6.7064      0.00000
      5      10.6502      0.00000
      6      14.0873      0.00000
      7      16.7961      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2       2.0362      0.00000
      3       4.2174      0.00000
      4       7.1328      0.00000
      5      11.1386      0.00000
      6      15.7950      0.00000
      7      16.1343      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.6778      1.00000
      2       3.4255      0.00000
      3       4.4202      0.00000
      4       7.8405      0.00000
      5      12.2113      0.00000
      6      15.4950      0.00000
      7      15.6717      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.3165      1.00000
      2       3.3452      0.00000
      3       6.1734      0.00000
      4       6.1747      0.00000
      5       9.9025      0.00000
      6       9.9966      0.00000
      7      20.4373      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.4069      1.00000
      2       2.3387      0.00000
      3       4.8226      0.00000
      4       6.0908      0.00000
      5       9.7140      0.00000
      6      11.1871      0.00000
      7      19.7331      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.0499      1.00000
      2       2.4134      0.00000
      3       3.1964      0.00000
      4       6.4322      0.00000
      5      10.1302      0.00000
      6      13.9044      0.00000
      7      18.3361      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.0506      1.00000
      2       1.7222      0.00000
      3       5.8721      0.00000
      4       5.8733      0.00000
      5       9.2572      0.00000
      6       9.6308      0.00000
      7      21.7750      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.5623      1.00000
      2       4.7292      0.00000
      3       5.9281      0.00000
      4       7.6853      0.00000
      5      12.8014      0.00000
      6      12.9892      0.00000
      7      15.3779      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.4723      1.00000
      2       2.8044      0.00000
      3       5.2605      0.00000
      4       6.9828      0.00000
      5      12.4608      0.00000
      6      13.7944      0.00000
      7      15.3910      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.7096      1.00000
      2       1.6411      0.00000
      3       5.1789      0.00000
      4       6.6391      0.00000
      5      12.3643      0.00000
      6      13.6344      0.00000
      7      16.5033      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.0749      1.00000
      2       3.1938      0.00000
      3       4.9845      0.00000
      4       5.7684      0.00000
      5      11.3965      0.00000
      6      11.8498      0.00000
      7      16.9771      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.2105      1.00000
      2       2.4431      0.00000
      3       3.7811      0.00000
      4       5.4922      0.00000
      5      11.6863      0.00000
      6      14.0507      0.00000
      7      16.2688      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4953      1.00000
      2       2.8013      0.00000
      3       3.4271      0.00000
      4       6.0394      0.00000
      5      12.2694      0.00000
      6      15.2109      0.00000
      7      15.3327      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.9595      1.00000
      2       2.0684      0.00000
      3       4.6597      0.00000
      4       5.0028      0.00000
      5      10.9198      0.00000
      6      11.5069      0.00000
      7      19.0746      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -0.8592      1.00000
      2       3.0882      0.00000
      3       3.0886      0.00000
      4       4.3989      0.00000
      5      13.0404      0.00000
      6      15.0863      0.00000
      7      15.0863      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
 18.851  26.303   0.000  -0.000   0.000   0.000  -0.000   0.000
 26.303  36.705   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.245  -0.000  -0.000   7.914  -0.000  -0.000
 -0.000  -0.000  -0.000   4.245  -0.000  -0.000   7.914  -0.000
  0.000   0.000  -0.000  -0.000   4.245  -0.000  -0.000   7.914
  0.000   0.000   7.914  -0.000  -0.000  14.765  -0.000  -0.000
 -0.000  -0.000  -0.000   7.914  -0.000  -0.000  14.765  -0.000
  0.000   0.000  -0.000  -0.000   7.914  -0.000  -0.000  14.765
 pseudopotential strength for first ion, spin component:           2
 18.688  26.077   0.000  -0.000   0.000   0.000  -0.000   0.000
 26.077  36.392   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.176  -0.000  -0.000   7.785  -0.000  -0.000
 -0.000  -0.000  -0.000   4.176  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.176  -0.000  -0.000   7.785
  0.000   0.000   7.785  -0.000  -0.000  14.524  -0.000  -0.000
 -0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.524  -0.000
  0.000   0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.524
 total augmentation occupancy for first ion, spin component:           1
  3.026  -0.769   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.769   0.562   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.743  -0.000  -0.000  -0.377  -0.000   0.000
 -0.000   0.000  -0.000   1.743   0.000  -0.000  -0.377  -0.000
  0.000  -0.000  -0.000   0.000   1.743   0.000  -0.000  -0.377
 -0.000  -0.000  -0.377  -0.000   0.000   0.088   0.000  -0.000
 -0.000   0.000  -0.000  -0.377  -0.000   0.000   0.088   0.000
  0.000   0.000   0.000  -0.000  -0.377  -0.000   0.000   0.088
 total augmentation occupancy for first ion, spin component:           2
  1.800  -0.868  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.868   0.381   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   1.592   0.000  -0.000  -0.330  -0.000   0.000
  0.000   0.000   0.000   1.592   0.000  -0.000  -0.330  -0.000
  0.000   0.000  -0.000   0.000   1.592   0.000  -0.000  -0.330
  0.000   0.000  -0.330  -0.000   0.000   0.073  -0.000  -0.000
  0.000   0.000  -0.000  -0.330  -0.000   0.000   0.073   0.000
  0.000   0.000   0.000  -0.000  -0.330  -0.000   0.000   0.073


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.935   0.583   0.000   1.518



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.075   0.557   0.000   0.632

    CHARGE:  cpu time    0.0021: real time    0.0021
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0041: real time    0.0041
    STRESS:  cpu time    0.0169: real time    0.0169
    FORCOR:  cpu time    0.0057: real time    0.0057
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0002: real time    0.0002
    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     1.14834     1.14834     1.14834
  Ewald     -35.96969   -35.96969   -35.96969     0.00000     0.00000     0.00000
  Hartree     1.25381     1.25381     1.25381     0.00000     0.00000     0.00000
  E(xc)     -11.76161   -11.76161   -11.76161     0.00003     0.00003     0.00003
  Local     -13.26289   -13.26288   -13.26289     0.00021     0.00021     0.00021
  n-local    39.97743    39.51165    40.31351     0.01588     0.32012    -0.20199
  augment    -6.81103    -6.81103    -6.81103    -0.00018    -0.00018    -0.00018
  Kinetic    21.67590    28.61508    25.42501     4.00169    -2.18866    -4.54701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23021    -0.23021    -0.23021     0.00000     0.00000     0.00000
  in kB     -12.58186   -12.58186   -12.58186     0.00000     0.00000     0.00000
  external pressure =      -12.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       29.31
      direct lattice vectors                 reciprocal lattice vectors
     2.447284324  2.447284324  0.000000000     0.204308096  0.204308096 -0.204308096
     0.000000000  2.447284324  2.447284324    -0.204308096  0.204308096  0.204308096
     2.447284324  0.000000000  2.447284324     0.204308096 -0.204308096  0.204308096

  length of vectors
     3.460982682  3.460982682  3.460982682     0.353872002  0.353872002  0.353872002


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.141E-11 -.143E-11 0.942E-14   0.873E-16 -.614E-16 -.112E-15   -.125E-23 0.381E-24 0.198E-24   -.106E-15 -.383E-15 -.254E-16
 -----------------------------------------------------------------------------------------------
   -.141E-11 -.143E-11 0.942E-14   0.873E-16 -.614E-16 -.112E-15   -.125E-23 0.381E-24 0.198E-24   -.106E-15 -.383E-15 -.254E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.24473      0.24473      0.00000        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.96418263 eV

  energy  without entropy=       -1.96076002  energy(sigma->0) =       -1.96247132

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1194967E+00-0.119E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.1498287E+02 0.150E+02


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


    POTLOK:  cpu time    0.0075: real time    0.0075


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


 stress matrix after NEB project (eV)
     -0.23021     -0.00000      0.00000
      0.00000     -0.23021     -0.00000
      0.00000      0.00000     -0.23021
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.398729    0.230207


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


    WAVPRE:  cpu time    0.0011: real time    0.0011
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0009: real time    0.0009
     LOOP+:  cpu time    0.3639: real time    0.3639


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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.0266: real time    0.0266
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0364: real time    0.0364

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.3152612E-01  (-0.8266045E-01)
 number of electron       3.9999954 magnetization       1.9999989
 augmentation part       -0.2596832 magnetization      -0.0491813

 Broyden mixing:
  rms(total) = 0.72920E-01    rms(broyden)= 0.72586E-01
  rms(prec ) = 0.24394E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674027
  Ewald energy   TEWEN  =      -110.60981637
  -Hartree energ DENC   =        -3.85527147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.69421037
  PAW double counting   =       186.97499534     -169.36414566
  entropy T*S    EENTRO =        -0.00451467
  eigenvalues    EBANDS =         0.25974179
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99570455 eV

  energy without entropy =       -1.99118989  energy(sigma->0) =       -1.99344722


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0287: real time    0.0287
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0383: real time    0.0383

 eigenvalue-minimisations  :   917
 total energy-change (2. order) : 0.1465215E-01  (-0.1057549E-02)
 number of electron       3.9999953 magnetization       1.9999996
 augmentation part       -0.2622926 magnetization      -0.0478414

 Broyden mixing:
  rms(total) = 0.39276E-01    rms(broyden)= 0.39258E-01
  rms(prec ) = 0.14207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9449
  0.9449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674027
  Ewald energy   TEWEN  =      -110.60981637
  -Hartree energ DENC   =        -3.58367210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.71172232
  PAW double counting   =       197.41000521     -179.79340377
  entropy T*S    EENTRO =        -0.00449191
  eigenvalues    EBANDS =         0.01453200
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.98105240 eV

  energy without entropy =       -1.97656050  energy(sigma->0) =       -1.97880645


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




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


    POTLOK:  cpu time    0.0057: real time    0.0057
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0266: real time    0.0266
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0367: real time    0.0367

 eigenvalue-minimisations  :   833
 total energy-change (2. order) : 0.7000129E-02  (-0.1943664E-02)
 number of electron       3.9999953 magnetization       1.9999991
 augmentation part       -0.2658960 magnetization      -0.0497011

 Broyden mixing:
  rms(total) = 0.26139E-01    rms(broyden)= 0.26135E-01
  rms(prec ) = 0.26600E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1952
  0.7247  1.6657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674027
  Ewald energy   TEWEN  =      -110.60981637
  -Hartree energ DENC   =        -3.24714791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.72997417
  PAW double counting   =       207.64705169     -190.02926227
  entropy T*S    EENTRO =        -0.00434295
  eigenvalues    EBANDS =        -0.29807714
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97405228 eV

  energy without entropy =       -1.96970932  energy(sigma->0) =       -1.97188080


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




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


    POTLOK:  cpu time    0.0057: real time    0.0057
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0286: real time    0.0286
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0014: real time    0.0014
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0389: real time    0.0389

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4434486E-03  (-0.5829400E-04)
 number of electron       3.9999952 magnetization       1.9999991
 augmentation part       -0.2660873 magnetization      -0.0491951

 Broyden mixing:
  rms(total) = 0.12016E-01    rms(broyden)= 0.12016E-01
  rms(prec ) = 0.12161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1116
  1.7128  0.9931  0.6288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674027
  Ewald energy   TEWEN  =      -110.60981637
  -Hartree energ DENC   =        -3.23779698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.73172692
  PAW double counting   =       203.55419954     -185.93804266
  entropy T*S    EENTRO =        -0.00435280
  eigenvalues    EBANDS =        -0.30447638
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97449572 eV

  energy without entropy =       -1.97014293  energy(sigma->0) =       -1.97231933


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




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


    POTLOK:  cpu time    0.0057: real time    0.0057
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0305: real time    0.0305
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0405: real time    0.0405

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.3839974E-04  (-0.1906876E-05)
 number of electron       3.9999952 magnetization       1.9999992
 augmentation part       -0.2660344 magnetization      -0.0491488

 Broyden mixing:
  rms(total) = 0.65545E-02    rms(broyden)= 0.65545E-02
  rms(prec ) = 0.68860E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5564
  2.3815  2.3815  0.8395  0.6233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674027
  Ewald energy   TEWEN  =      -110.60981637
  -Hartree energ DENC   =        -3.23994152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.73075741
  PAW double counting   =       199.10305571     -181.49042520
  entropy T*S    EENTRO =        -0.00435673
  eigenvalues    EBANDS =        -0.29973266
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97445732 eV

  energy without entropy =       -1.97010060  energy(sigma->0) =       -1.97227896


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0214: real time    0.0214
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0299: real time    0.0299

 eigenvalue-minimisations  :   665
 total energy-change (2. order) : 0.4973679E-05  (-0.6739823E-06)
 number of electron       3.9999952 magnetization       1.9999992
 augmentation part       -0.2660344 magnetization      -0.0491488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674027
  Ewald energy   TEWEN  =      -110.60981637
  -Hartree energ DENC   =        -3.23591813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.72975460
  PAW double counting   =       192.88148584     -175.27311908
  entropy T*S    EENTRO =        -0.00435466
  eigenvalues    EBANDS =        -0.30049219
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97445235 eV

  energy without entropy =       -1.97009769  energy(sigma->0) =       -1.97227502


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.3157



 E-fermi :   0.3518     XC(G=0):  -8.5153     alpha+bet : -8.8116

 Fermi energy:         5.4091942380

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9276      1.00000
      2       8.2951      0.00000
      3       8.2951      0.00000
      4       8.2969      0.00000
      5      12.8466      0.00000
      6      12.8466      0.00000
      7      12.8482      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6487      1.00000
      2       6.5438      0.00000
      3       8.0280      0.00000
      4       8.0294      0.00000
      5      12.4658      0.00000
      6      13.3748      0.00000
      7      13.3773      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8279      1.00000
      2       3.5397      1.00000
      3       7.5632      0.00000
      4       7.5645      0.00000
      5      11.7731      0.00000
      6      13.3777      0.00000
      7      13.3821      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5570      1.00000
      2       0.7832      1.00000
      3       7.2396      0.00000
      4       7.2408      0.00000
      5      11.4094      0.00000
      6      12.5659      0.00000
      7      12.5692      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5565      1.00000
      2      -0.7303      1.00000
      3       7.1319      0.00000
      4       7.1330      0.00000
      5      11.2876      0.00000
      6      12.2215      0.00000
      7      12.2247      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.5554      1.00000
      2       7.1782      0.00000
      3       7.3552      0.00000
      4       7.3563      0.00000
      5      11.4320      0.00000
      6      14.1660      0.00000
      7      14.2856      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9137      1.00000
      2       4.6511      1.00000
      3       6.7371      0.00000
      4       7.0488      0.00000
      5      11.2498      0.00000
      6      12.8393      0.00000
      7      14.5961      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7772      1.00000
      2       1.8291      1.00000
      3       6.3264      0.00000
      4       6.4509      0.00000
      5      10.8986      0.00000
      6      12.9888      0.00000
      7      14.1555      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4952      1.00000
      2      -0.2771      1.00000
      3       5.6955      0.00003
      4       6.5532      0.00000
      5      10.7819      0.00000
      6      12.9243      0.00000
      7      13.3168      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8736      1.00000
      2       0.2723      1.00000
      3       5.3587      0.76226
      4       7.0018      0.00000
      5      11.3405      0.00000
      6      12.8468      0.00000
      7      12.9976      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2055      1.00000
      2       2.7437      1.00000
      3       5.4336      0.36485
      4       7.6476      0.00000
      5      12.4150      0.00000
      6      12.9352      0.00000
      7      13.3616      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1882      1.00000
      2       5.3837      0.64052
      3       6.2079      0.00000
      4       8.1598      0.00000
      5      12.7259      0.00000
      6      13.6156      0.00000
      7      13.6288      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4560      1.00000
      2       4.8636      1.00000
      3       5.9599      0.00000
      4       5.9609      0.00000
      5       9.6158      0.00000
      6      10.6399      0.00000
      7      16.8914      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4891      1.00000
      2       2.9306      1.00000
      3       4.8328      1.00000
      4       5.5572      0.01818
      5       9.3787      0.00000
      6      10.7634      0.00000
      7      16.8077      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2056      1.00000
      2       0.8388      1.00000
      3       3.5911      1.00000
      4       5.6007      0.00339
      5       9.2548      0.00000
      6      13.0880      0.00000
      7      15.8079      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.8872      1.00000
      2       0.4397      1.00000
      3       2.8552      1.00000
      4       6.0799      0.00000
      5       9.7872      0.00000
      6      15.0024      0.00000
      7      15.1031      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1074      1.00000
      2       2.1430      1.00000
      3       2.9921      1.00000
      4       6.8865      0.00000
      5      10.9271      0.00000
      6      14.6058      0.00000
      7      14.6257      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.7121      1.00000
      2       2.0991      1.00000
      3       5.0095      1.00000
      4       5.0104      1.00000
      5       8.4678      0.00000
      6       8.5351      0.00000
      7      19.7366      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.6136      1.00000
      2       0.8843      1.00000
      3       3.4365      1.00000
      4       4.9201      1.00000
      5       8.2918      0.00000
      6       9.9249      0.00000
      7      18.9136      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.1071      1.00000
      2       0.8342      1.00000
      3       1.6523      1.00000
      4       5.2976      0.94278
      5       8.7304      0.00000
      6      12.8796      0.00000
      7      17.4844      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1286      1.00000
      2       0.0960      1.00000
      3       4.6810      1.00000
      4       4.6819      1.00000
      5       7.8933      0.00000
      6       8.0813      0.00000
      7      20.9821      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.1077      1.00000
      2       3.6129      1.00000
      3       4.6513      1.00000
      4       6.6965      0.00000
      5      11.5846      0.00000
      6      11.7898      0.00000
      7      14.3936      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.8700      1.00000
      2       1.3900      1.00000
      3       4.0040      1.00000
      4       5.8579      0.00000
      5      11.2675      0.00000
      6      12.7349      0.00000
      7      14.3628      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.9202      1.00000
      2      -0.0144      1.00000
      3       3.9503      1.00000
      4       5.4530      0.26798
      5      11.1868      0.00000
      6      12.5367      0.00000
      7      15.6312      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.4227      1.00000
      2       1.9212      1.00000
      3       3.6233      1.00000
      4       4.4660      1.00000
      5      10.2293      0.00000
      6      10.5605      0.00000
      7      16.0725      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.3316      1.00000
      2       0.8977      1.00000
      3       2.3340      1.00000
      4       4.1635      1.00000
      5      10.5121      0.00000
      6      13.0211      0.00000
      7      15.2953      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.6959      1.00000
      2       1.3551      1.00000
      3       1.9221      1.00000
      4       4.7789      1.00000
      5      11.1380      0.00000
      6      14.2378      0.00000
      7      14.3209      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -2.0032      1.00000
      2       0.4656      1.00000
      3       3.2715      1.00000
      4       3.6312      1.00000
      5       9.7639      0.00000
      6      10.1967      0.00000
      7      18.2720      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8607      1.00000
      2       1.5584      1.00000
      3       1.5585      1.00000
      4       2.9186      1.00000
      5      12.1018      0.00000
      6      14.0399      0.00000
      7      14.0402      0.00000
 Fermi energy:         0.3517631167

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0307      1.00000
      2      10.0759      0.00000
      3      10.0759      0.00000
      4      10.0781      0.00000
      5      14.8883      0.00000
      6      14.8883      0.00000
      7      14.8897      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7546      1.00000
      2       8.3802      0.00000
      3       9.8245      0.00000
      4       9.8262      0.00000
      5      14.4721      0.00000
      6      15.4026      0.00000
      7      15.4047      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9439      1.00000
      2       5.4282      0.00000
      3       9.3755      0.00000
      4       9.3771      0.00000
      5      13.7384      0.00000
      6      15.4071      0.00000
      7      15.4106      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6984      1.00000
      2       2.7174      0.00000
      3       9.0569      0.00000
      4       9.0583      0.00000
      5      13.3552      0.00000
      6      14.6102      0.00000
      7      14.6128      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7445      1.00000
      2       1.2565      0.00000
      3       8.9494      0.00000
      4       8.9508      0.00000
      5      13.2237      0.00000
      6      14.2711      0.00000
      7      14.2735      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6623      1.00000
      2       8.9634      0.00000
      3       9.1851      0.00000
      4       9.1863      0.00000
      5      13.4979      0.00000
      6      16.1808      0.00000
      7      16.2810      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0282      1.00000
      2       6.5110      0.00000
      3       8.5849      0.00000
      4       8.8722      0.00000
      5      13.2826      0.00000
      6      14.8678      0.00000
      7      16.5563      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.9110      1.00000
      2       3.7412      0.00000
      3       8.1701      0.00000
      4       8.3022      0.00000
      5      12.9435      0.00000
      6      14.9369      0.00000
      7      16.1631      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.6771      1.00000
      2       1.6960      0.00000
      3       7.5549      0.00000
      4       8.3961      0.00000
      5      12.8246      0.00000
      6      14.8497      0.00000
      7      15.3388      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.0356      1.00000
      2       2.2233      0.00000
      3       7.2312      0.00000
      4       8.8281      0.00000
      5      13.3715      0.00000
      6      14.7819      0.00000
      7      15.0299      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3310      1.00000
      2       4.6389      0.00000
      3       7.3155      0.00000
      4       9.4513      0.00000
      5      14.4112      0.00000
      6      14.9073      0.00000
      7      15.4030      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2994      1.00000
      2       7.2189      0.00000
      3       8.0925      0.00000
      4       9.9429      0.00000
      5      14.7032      0.00000
      6      15.6062      0.00000
      7      15.6697      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5761      1.00000
      2       6.6690      0.00000
      3       7.8259      0.00000
      4       7.8270      0.00000
      5      11.6898      0.00000
      6      12.6883      0.00000
      7      18.8438      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.6258      1.00000
      2       4.7901      0.00000
      3       6.7336      0.00000
      4       7.4295      0.00000
      5      11.4376      0.00000
      6      12.7699      0.00000
      7      18.7882      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.3849      1.00000
      2       2.7763      0.00000
      3       5.5045      0.00000
      4       7.4704      0.00000
      5      11.3041      0.00000
      6      15.0482      0.00000
      7      17.7993      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.0884      1.00000
      2       2.4072      0.00000
      3       4.7769      0.00000
      4       7.9381      0.00000
      5      11.8285      0.00000
      6      16.9217      0.00000
      7      17.0995      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.2561      1.00000
      2       4.0280      0.00000
      3       4.9395      0.00000
      4       8.7212      0.00000
      5      12.9609      0.00000
      6      16.5606      0.00000
      7      16.6079      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8654      1.00000
      2       3.9679      0.00000
      3       6.8909      0.00000
      4       6.8919      0.00000
      5      10.5451      0.00000
      6      10.5680      0.00000
      7      21.6821      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.8127      1.00000
      2       2.8051      0.00000
      3       5.3774      0.00000
      4       6.8024      0.00000
      5      10.3372      0.00000
      6      11.9283      0.00000
      7      20.8945      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.3532      1.00000
      2       2.8003      0.00000
      3       3.6220      0.00000
      4       7.1728      0.00000
      5      10.7730      0.00000
      6      14.8455      0.00000
      7      19.4518      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.3666      1.00000
      2       2.0670      0.00000
      3       6.5670      0.00000
      4       6.5680      0.00000
      5       9.9154      0.00000
      6      10.1601      0.00000
      7      22.9805      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.2339      1.00000
      2       5.4623      0.00000
      3       6.5712      0.00000
      4       8.5433      0.00000
      5      13.5967      0.00000
      6      13.8075      0.00000
      7      16.3708      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.0255      1.00000
      2       3.3095      0.00000
      3       5.9052      0.00000
      4       7.7427      0.00000
      5      13.2714      0.00000
      6      14.7120      0.00000
      7      16.3520      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.1258      1.00000
      2       1.9672      0.00000
      3       5.8406      0.00000
      4       7.3542      0.00000
      5      13.1833      0.00000
      6      14.5273      0.00000
      7      17.5788      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.5873      1.00000
      2       3.7958      0.00000
      3       5.5567      0.00000
      4       6.3943      0.00000
      5      12.2105      0.00000
      6      12.5824      0.00000
      7      18.0447      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.5576      1.00000
      2       2.8532      0.00000
      3       4.2775      0.00000
      4       6.0961      0.00000
      5      12.4977      0.00000
      6      14.9910      0.00000
      7      17.2816      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.8997      1.00000
      2       3.2833      0.00000
      3       3.8794      0.00000
      4       6.6964      0.00000
      5      13.1181      0.00000
      6      16.2099      0.00000
      7      16.3043      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.2518      1.00000
      2       2.4342      0.00000
      3       5.2091      0.00000
      4       5.5712      0.00000
      5      11.7345      0.00000
      6      12.2196      0.00000
      7      20.2398      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -0.1232      1.00000
      2       3.5189      0.00000
      3       3.5192      0.00000
      4       4.8888      0.00000
      5      14.0288      0.00000
      6      16.0313      0.00000
      7      16.0314      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
 18.784  26.209   0.000  -0.000   0.000   0.000  -0.000   0.000
 26.209  36.574   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.236  -0.000  -0.000   7.896  -0.000  -0.000
 -0.000  -0.000  -0.000   4.236  -0.000  -0.000   7.896  -0.000
  0.000   0.000  -0.000  -0.000   4.236  -0.000  -0.000   7.896
  0.000   0.000   7.896  -0.000  -0.000  14.731  -0.000  -0.000
 -0.000  -0.000  -0.000   7.896  -0.000  -0.000  14.731  -0.000
  0.000   0.000  -0.000  -0.000   7.896  -0.000  -0.000  14.731
 pseudopotential strength for first ion, spin component:           2
 18.617  25.977   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.977  36.251   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.165  -0.000  -0.000   7.763  -0.000  -0.000
 -0.000  -0.000  -0.000   4.165  -0.000  -0.000   7.763  -0.000
  0.000   0.000  -0.000  -0.000   4.165  -0.000  -0.000   7.763
  0.000   0.000   7.763  -0.000  -0.000  14.483  -0.000  -0.000
 -0.000  -0.000  -0.000   7.763  -0.000  -0.000  14.483  -0.000
  0.000   0.000  -0.000  -0.000   7.763  -0.000  -0.000  14.483
 total augmentation occupancy for first ion, spin component:           1
  3.320  -0.917   0.000   0.000   0.000   0.000   0.000   0.000
 -0.917   0.613   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.734   0.000  -0.000  -0.371  -0.000  -0.000
  0.000   0.000   0.000   1.734   0.000  -0.000  -0.371  -0.000
  0.000   0.000  -0.000   0.000   1.734  -0.000   0.000  -0.371
 -0.000   0.000  -0.371  -0.000   0.000   0.087   0.000   0.000
  0.000   0.000  -0.000  -0.371   0.000   0.000   0.087  -0.000
 -0.000   0.000   0.000  -0.000  -0.371   0.000  -0.000   0.087
 total augmentation occupancy for first ion, spin component:           2
  1.884  -0.932   0.000   0.000   0.000   0.000   0.000   0.000
 -0.932   0.442   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.543   0.000   0.000  -0.311  -0.000   0.000
  0.000   0.000   0.000   1.543   0.000  -0.000  -0.311   0.000
  0.000   0.000  -0.000   0.000   1.543   0.000   0.000  -0.311
  0.000   0.000  -0.311  -0.000  -0.000   0.069  -0.000  -0.000
  0.000   0.000  -0.000  -0.311   0.000  -0.000   0.069   0.000
 -0.000   0.000   0.000  -0.000  -0.311  -0.000   0.000   0.069


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.929   0.592   0.000   1.522



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.085   0.558   0.000   0.643

    CHARGE:  cpu time    0.0012: real time    0.0012
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0033: real time    0.0033
    STRESS:  cpu time    0.0161: real time    0.0161
    FORCOR:  cpu time    0.0055: real time    0.0055
    FORHAR:  cpu time    0.0007: real time    0.0006
    MIXING:  cpu time    0.0002: real time    0.0002
    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     1.23674     1.23674     1.23674
  Ewald     -36.86994   -36.86994   -36.86994    -0.00000     0.00000     0.00000
  Hartree     1.07821     1.07821     1.07821     0.00000     0.00000     0.00000
  E(xc)     -11.86574   -11.86574   -11.86574    -0.00001    -0.00001    -0.00001
  Local     -12.37947   -12.37947   -12.37947     0.00018     0.00018     0.00018
  n-local    39.99396    39.33996    40.23232    -0.07304     0.36067    -0.06102
  augment    -6.76665    -6.76665    -6.76665    -0.00016    -0.00016    -0.00016
  Kinetic    21.75240    29.41482    25.82826     4.34806    -2.39010    -4.81962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04627    -0.04627    -0.04627     0.00000    -0.00000    -0.00000
  in kB      -2.72356    -2.72356    -2.72356     0.00000    -0.00000    -0.00000
  external pressure =       -2.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       27.22
      direct lattice vectors                 reciprocal lattice vectors
     2.387529072  2.387529072  0.000000000     0.209421534  0.209421534 -0.209421534
     0.000000000  2.387529072  2.387529072    -0.209421534  0.209421534  0.209421534
     2.387529072  0.000000000  2.387529072     0.209421534 -0.209421534  0.209421534

  length of vectors
     3.376475994  3.376475994  3.376475994     0.362728737  0.362728737  0.362728737


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.133E-11 -.133E-11 0.702E-14   -.284E-16 -.138E-16 0.133E-15   -.107E-22 0.262E-23 -.748E-24   0.309E-15 0.350E-15 -.199E-15
 -----------------------------------------------------------------------------------------------
   -.133E-11 -.133E-11 0.702E-14   -.284E-16 -.138E-16 0.133E-15   -.107E-22 0.262E-23 -.748E-24   0.309E-15 0.350E-15 -.199E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23875      0.23875      0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.97445235 eV

  energy  without entropy=       -1.97009769  energy(sigma->0) =       -1.97227502

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1026972E-01-0.103E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.2700756E+01-0.270E+01


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


    POTLOK:  cpu time    0.0080: real time    0.0080


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


 stress matrix after NEB project (eV)
     -0.04627      0.00000     -0.00000
      0.00000     -0.04627      0.00000
      0.00000     -0.00000     -0.04627
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.080143    0.046270


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    0.2604: real time    0.2604
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.929   0.592   0.000   1.522



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.085   0.558   0.000   0.643


 total amount of memory used by VASP MPI-rank0    32203. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        256. kBytes
   fftplans  :        296. kBytes
   grid      :        704. kBytes
   one-center:          6. kBytes
   wavefun   :        941. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.836
                            User time (sec):        1.763
                          System time (sec):        0.072
                         Elapsed time (sec):        2.864
  
                   Maximum memory used (kb):       65476.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         4685
                          Major page faults:            2
                 Voluntary context switches:         1026
